Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_toluene.com Output=isavuconazole_2113413_PBE1PBE_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-48626.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= 48628. 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 29-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=toluene) ---------------------------------------------------------------------- 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=13,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 6 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08881068 A.U. after 20 cycles NFock= 20 Conv=0.47D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11532 -24.80137 -24.80101 -19.27672 -14.49722 Alpha occ. eigenvalues -- -14.43725 -14.42652 -14.41194 -14.39442 -10.35400 Alpha occ. eigenvalues -- -10.34183 -10.33128 -10.32570 -10.31905 -10.31480 Alpha occ. eigenvalues -- -10.30345 -10.30259 -10.30102 -10.30027 -10.29005 Alpha occ. eigenvalues -- -10.28799 -10.28430 -10.28107 -10.27801 -10.27633 Alpha occ. eigenvalues -- -10.27457 -10.26825 -10.25877 -10.25318 -10.23933 Alpha occ. eigenvalues -- -8.08273 -6.01959 -6.01595 -6.01366 -1.26169 Alpha occ. eigenvalues -- -1.25663 -1.12138 -1.10827 -1.03298 -0.94630 Alpha occ. eigenvalues -- -0.94231 -0.91938 -0.90503 -0.87929 -0.86486 Alpha occ. eigenvalues -- -0.86348 -0.83684 -0.80444 -0.80271 -0.77857 Alpha occ. eigenvalues -- -0.77177 -0.74643 -0.69777 -0.68641 -0.66009 Alpha occ. eigenvalues -- -0.65708 -0.64261 -0.63707 -0.62638 -0.61566 Alpha occ. eigenvalues -- -0.60135 -0.59176 -0.57546 -0.56729 -0.55946 Alpha occ. eigenvalues -- -0.54900 -0.54012 -0.52612 -0.52138 -0.51387 Alpha occ. eigenvalues -- -0.50008 -0.49036 -0.48750 -0.48157 -0.47903 Alpha occ. eigenvalues -- -0.47250 -0.46486 -0.46225 -0.45562 -0.45444 Alpha occ. eigenvalues -- -0.44692 -0.44261 -0.43757 -0.43293 -0.42998 Alpha occ. eigenvalues -- -0.42406 -0.40751 -0.40449 -0.39456 -0.38969 Alpha occ. eigenvalues -- -0.38491 -0.38292 -0.37955 -0.36847 -0.35482 Alpha occ. eigenvalues -- -0.34718 -0.34107 -0.33774 -0.33010 -0.32325 Alpha occ. eigenvalues -- -0.30710 -0.29604 -0.29549 -0.28242 -0.27540 Alpha occ. eigenvalues -- -0.27097 -0.25119 -0.19751 Alpha virt. eigenvalues -- -0.15846 -0.07613 -0.02856 -0.01867 -0.00054 Alpha virt. eigenvalues -- 0.00501 0.01057 0.01079 0.03297 0.03641 Alpha virt. eigenvalues -- 0.05740 0.06338 0.08054 0.10094 0.10288 Alpha virt. eigenvalues -- 0.10679 0.11480 0.12569 0.13859 0.14156 Alpha virt. eigenvalues -- 0.14722 0.15198 0.15644 0.16417 0.16943 Alpha virt. eigenvalues -- 0.17554 0.17674 0.17817 0.18457 0.19052 Alpha virt. eigenvalues -- 0.19953 0.20376 0.20917 0.21931 0.22459 Alpha virt. eigenvalues -- 0.23414 0.23952 0.25081 0.25802 0.26858 Alpha virt. eigenvalues -- 0.27390 0.28587 0.29407 0.30046 0.31233 Alpha virt. eigenvalues -- 0.32185 0.32861 0.34029 0.34877 0.35402 Alpha virt. eigenvalues -- 0.36266 0.37236 0.38758 0.40308 0.40717 Alpha virt. eigenvalues -- 0.41526 0.43812 0.44674 0.45444 0.47091 Alpha virt. eigenvalues -- 0.48046 0.48551 0.49700 0.49872 0.50191 Alpha virt. eigenvalues -- 0.50780 0.51656 0.52592 0.53379 0.53848 Alpha virt. eigenvalues -- 0.54034 0.54318 0.54698 0.55200 0.55804 Alpha virt. eigenvalues -- 0.56473 0.56747 0.57722 0.57885 0.57976 Alpha virt. eigenvalues -- 0.58891 0.59497 0.59685 0.60172 0.60229 Alpha virt. eigenvalues -- 0.60848 0.61733 0.62530 0.62845 0.62912 Alpha virt. eigenvalues -- 0.64227 0.64748 0.65420 0.65984 0.66640 Alpha virt. eigenvalues -- 0.66744 0.67120 0.67381 0.67881 0.68896 Alpha virt. eigenvalues -- 0.70860 0.70966 0.71370 0.71952 0.72701 Alpha virt. eigenvalues -- 0.72970 0.73337 0.74235 0.75026 0.76071 Alpha virt. eigenvalues -- 0.76506 0.77401 0.77753 0.78112 0.78760 Alpha virt. eigenvalues -- 0.79118 0.79430 0.80061 0.80559 0.81151 Alpha virt. eigenvalues -- 0.82312 0.82820 0.83460 0.83505 0.84059 Alpha virt. eigenvalues -- 0.84802 0.85197 0.86062 0.86419 0.86997 Alpha virt. eigenvalues -- 0.87365 0.88098 0.88581 0.88944 0.89295 Alpha virt. eigenvalues -- 0.90251 0.90553 0.90972 0.91725 0.92886 Alpha virt. eigenvalues -- 0.93343 0.94385 0.94819 0.95491 0.96601 Alpha virt. eigenvalues -- 0.97345 0.98546 0.99297 0.99944 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0.000032 -0.000070 -0.000000 0.004412 2 F 0.000000 -0.000000 -0.000000 -0.000667 0.000059 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017545 4 O 0.000000 0.000000 0.004244 0.007860 -0.000000 0.002709 5 H 0.000000 0.000000 -0.000158 0.000591 -0.000000 -0.000038 6 N 0.000000 -0.042064 -0.030245 0.000017 0.000000 -0.000000 7 N 0.000000 -0.048915 0.002906 -0.000054 -0.000000 -0.000008 8 N 0.000000 0.005524 -0.043298 0.000149 -0.000000 0.000032 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000970 10 N 0.886467 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405564 0.005881 -0.000013 0.000000 -0.000000 12 C 0.000000 0.006191 0.392356 0.000743 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002231 -0.000764 0.000001 -0.001377 14 C 0.000000 0.000003 -0.000293 -0.008970 0.000013 -0.024065 15 C -0.000000 0.000003 0.000098 -0.043580 0.000511 -0.009138 16 C 0.000000 0.000005 0.000047 0.359442 0.005073 -0.000223 17 C -0.000000 0.000001 0.000000 -0.016340 -0.043216 0.000011 18 C -0.000000 0.000000 0.000000 0.006096 0.367836 -0.000017 19 C -0.000000 0.000000 0.000000 0.000112 -0.030899 0.000190 20 C 0.000000 -0.000001 -0.000005 0.003307 0.002750 -0.000204 21 C -0.000000 -0.000000 0.000037 0.000602 0.000003 0.351531 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.027147 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 0.000415 25 C 0.001077 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005133 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040744 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245623 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040760 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004706 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.673803 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.512310 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.485006 0.000074 0.000000 -0.000001 34 H -0.000000 0.000000 0.000074 0.533907 -0.000129 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000129 0.536244 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.473618 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 -0.005091 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005291 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 0.000523 43 H 0.000000 0.000005 0.001062 -0.000008 -0.000000 0.000117 37 38 39 40 41 42 1 S -0.027526 -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 0.012182 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000206 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000171 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004899 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029064 9 N 0.003907 0.000018 0.000001 -0.000003 0.015915 0.000002 10 N 0.000000 -0.000000 0.000538 0.000504 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000081 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 0.375021 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029920 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005799 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000065 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 0.001006 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000037 -0.000613 22 C 0.002578 -0.000003 -0.000000 0.000000 -0.000322 0.000154 23 C 0.360888 0.004287 0.000005 0.000001 0.000591 0.000000 24 C -0.006459 -0.010324 -0.000166 -0.000160 -0.011205 0.000000 25 C -0.004707 -0.035914 0.002647 0.002786 -0.038059 0.000000 26 C 0.002329 0.373113 -0.028216 0.000490 0.004333 0.000000 27 C 0.000068 -0.030701 0.379798 0.003887 0.000440 -0.000000 28 C 0.000001 0.003388 -0.037702 -0.038919 0.003373 0.000000 29 C 0.000001 0.000503 0.003814 0.380636 -0.032308 0.000000 30 C -0.000179 0.004393 0.000539 -0.027901 0.377690 -0.000000 31 C 0.000000 -0.000201 -0.005091 -0.005291 -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 0.000523 37 H 0.454761 0.002624 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002624 0.540140 -0.004202 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004202 0.514540 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.513339 -0.003944 0.000000 41 H -0.000009 -0.000133 0.000014 -0.003944 0.507964 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485358 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017330 43 1 S 0.000975 2 F -0.000000 3 F 0.000134 4 O -0.001500 5 H -0.000313 6 N 0.000112 7 N 0.002588 8 N -0.037274 9 N -0.000024 10 N 0.000000 11 C -0.000220 12 C -0.000766 13 C 0.386417 14 C -0.042039 15 C 0.006047 16 C 0.000018 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000005 21 C -0.002130 22 C 0.001033 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 0.001062 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 -0.017330 43 H 0.516124 Mulliken charges: 1 1 S 0.386273 2 F -0.293235 3 F -0.301931 4 O -0.562688 5 H 0.347995 6 N -0.499238 7 N -0.273803 8 N -0.306471 9 N -0.499526 10 N -0.501331 11 C 0.190669 12 C 0.282895 13 C -0.071437 14 C 0.148444 15 C -0.021710 16 C -0.228707 17 C 0.354830 18 C -0.219935 19 C -0.130417 20 C 0.324295 21 C -0.089617 22 C 0.044052 23 C -0.373116 24 C 0.290168 25 C 0.046810 26 C -0.150938 27 C -0.114354 28 C 0.043740 29 C -0.108514 30 C -0.133173 31 C 0.275452 32 H 0.161633 33 H 0.180227 34 H 0.157749 35 H 0.161764 36 H 0.210063 37 H 0.211802 38 H 0.152998 39 H 0.173616 40 H 0.174692 41 H 0.175691 42 H 0.197314 43 H 0.186968 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.386273 2 F -0.293235 3 F -0.301931 4 O -0.214692 6 N -0.499238 7 N -0.273803 8 N -0.306471 9 N -0.499526 10 N -0.501331 11 C 0.352302 12 C 0.463121 13 C 0.312846 14 C 0.148444 15 C -0.021710 16 C -0.070957 17 C 0.354830 18 C -0.058172 19 C -0.130417 20 C 0.324295 21 C 0.120445 22 C 0.044052 23 C -0.161313 24 C 0.290168 25 C 0.046810 26 C 0.002060 27 C 0.059263 28 C 0.043740 29 C 0.066178 30 C 0.042518 31 C 0.275452 Electronic spatial extent (au): = 101882.4031 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0405 Y= -6.8700 Z= 3.4621 Tot= 7.6932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.3487 YY= -276.1880 ZZ= -208.2153 XY= -7.9560 XZ= 30.4920 YZ= -43.3534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.2353 YY= -53.6041 ZZ= 14.3687 XY= -7.9560 XZ= 30.4920 YZ= -43.3534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.1406 YYY= -5158.4140 ZZZ= -5302.5200 XYY= -500.0742 XXY= -1393.3043 XXZ= -1174.5192 XZZ= -14.4440 YZZ= -2381.1033 YYZ= -1984.4738 XYZ= 160.0344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7781.4517 YYYY= -75273.0974 ZZZZ= -109667.0704 XXXY= -8329.8035 XXXZ= -5482.7921 YYYX= -9771.7514 YYYZ= -36649.9042 ZZZX= -1691.4706 ZZZY= -51434.2127 XXYY= -12291.0690 XXZZ= -12654.0932 YYZZ= -35355.4158 XXYZ= -9127.1984 YYXZ= -1065.6720 ZZXY= -416.6868 N-N= 2.805172138110D+03 E-N=-9.715207423119D+03 KE= 1.740997768956D+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 -0.000779687 0.000985165 0.002368929 2 9 -0.000858440 -0.001325176 -0.001401953 3 9 0.001575849 0.001232926 0.001374061 4 8 -0.003266545 0.001089184 -0.000152005 5 1 0.003190057 -0.000285469 -0.000203577 6 7 0.000160908 0.000870389 -0.001230972 7 7 0.000036116 -0.001221583 -0.000010033 8 7 -0.000289122 -0.001131646 -0.001098108 9 7 -0.000204101 0.000288021 0.001026355 10 7 -0.000113687 0.000166955 0.000404064 11 6 0.000525145 0.001148383 -0.002367968 12 6 -0.000708404 -0.000079481 0.003415632 13 6 0.000733133 0.000435170 0.002167339 14 6 -0.000704102 -0.002757479 -0.000498122 15 6 0.000985699 0.000443496 0.001094648 16 6 0.000368950 -0.000924868 -0.000878599 17 6 0.000649959 0.001788761 0.001713385 18 6 -0.000812444 -0.002643819 -0.000213891 19 6 0.001408753 0.006062579 0.001057724 20 6 -0.003159882 -0.004158999 -0.002947231 21 6 0.000071004 0.000282865 0.000641711 22 6 0.000233232 -0.001609326 -0.001089164 23 6 0.000863608 -0.001758078 -0.002406368 24 6 0.000041558 0.002233781 -0.000434031 25 6 -0.000206561 0.000267733 0.000458474 26 6 0.000218598 -0.001201350 -0.000197778 27 6 -0.000174701 -0.000542703 0.000969390 28 6 0.000243194 -0.000412074 -0.000812647 29 6 -0.000170067 0.001395628 0.000147086 30 6 0.000019288 0.000273358 -0.000158936 31 6 0.000196694 -0.000230714 -0.000709006 32 1 -0.000008293 0.000002002 0.000118285 33 1 0.000051510 0.000485877 0.000134180 34 1 -0.000225783 0.000227725 0.000611585 35 1 0.000192590 -0.000062521 -0.000134851 36 1 0.000228494 0.000096999 -0.000090271 37 1 0.000170474 0.000064655 -0.000296225 38 1 -0.000170450 0.000486146 0.000265227 39 1 0.000114824 -0.000006571 -0.000497988 40 1 0.000113619 -0.000297420 -0.000316167 41 1 -0.000159474 0.000093421 0.000466023 42 1 -0.000077609 -0.000288064 0.000184973 43 1 -0.000303902 0.000516120 -0.000473179 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062579 RMS 0.001255722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003691322 RMS 0.000670547 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=-4.06306169D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02759954 RMS(Int)= 0.00030955 Iteration 2 RMS(Cart)= 0.00048546 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00088 0.00000 -0.00315 -0.00315 3.35275 R2 3.21010 -0.00251 0.00000 -0.00706 -0.00706 3.20304 R3 2.52925 0.00207 0.00000 0.00359 0.00359 2.53284 R4 2.56311 0.00243 0.00000 0.00452 0.00452 2.56762 R5 1.83227 -0.00310 0.00000 -0.00579 -0.00579 1.82649 R6 2.66746 -0.00076 0.00000 -0.00173 -0.00173 2.66573 R7 2.56706 0.00022 0.00000 0.00065 0.00066 2.56772 R8 2.48652 0.00257 0.00000 0.00417 0.00417 2.49068 R9 2.55225 0.00064 0.00000 0.00094 0.00094 2.55319 R10 2.49260 0.00032 0.00000 0.00056 0.00057 2.49316 R11 2.55000 -0.00170 0.00000 -0.00326 -0.00326 2.54674 R12 2.71645 0.00092 0.00000 0.00229 0.00229 2.71875 R13 2.52493 0.00067 0.00000 0.00121 0.00121 2.52614 R14 2.54130 -0.00100 0.00000 -0.00172 -0.00171 2.53959 R15 2.19514 0.00045 0.00000 0.00036 0.00036 2.19549 R16 2.04419 -0.00011 0.00000 -0.00029 -0.00029 2.04390 R17 2.04270 -0.00035 0.00000 -0.00098 -0.00098 2.04172 R18 2.92038 0.00003 0.00000 0.00012 0.00012 2.92050 R19 2.05778 -0.00027 0.00000 -0.00078 -0.00078 2.05701 R20 2.06828 -0.00075 0.00000 -0.00219 -0.00219 2.06609 R21 2.96636 0.00007 0.00000 0.00026 0.00026 2.96662 R22 2.78523 -0.00016 0.00000 -0.00045 -0.00045 2.78478 R23 2.64224 -0.00045 0.00000 -0.00112 -0.00113 2.64112 R24 2.63719 0.00014 0.00000 0.00032 0.00032 2.63751 R25 2.62190 -0.00011 0.00000 -0.00038 -0.00038 2.62153 R26 2.04832 -0.00026 0.00000 -0.00073 -0.00073 2.04759 R27 2.64455 0.00031 0.00000 0.00067 0.00068 2.64523 R28 2.58792 0.00245 0.00000 0.00492 0.00492 2.59284 R29 2.05760 -0.00008 0.00000 -0.00024 -0.00024 2.05737 R30 2.57365 0.00093 0.00000 0.00190 0.00190 2.57555 R31 2.62183 -0.00083 0.00000 -0.00173 -0.00173 2.62010 R32 2.05016 0.00009 0.00000 0.00025 0.00025 2.05041 R33 2.63287 0.00162 0.00000 0.00347 0.00346 2.63633 R34 2.04407 -0.00025 0.00000 -0.00068 -0.00068 2.04338 R35 2.78003 0.00004 0.00000 0.00011 0.00011 2.78014 R36 2.64663 0.00033 0.00000 0.00072 0.00072 2.64735 R37 2.64748 0.00048 0.00000 0.00106 0.00106 2.64853 R38 2.61786 -0.00029 0.00000 -0.00060 -0.00060 2.61726 R39 2.05192 -0.00053 0.00000 -0.00151 -0.00151 2.05041 R40 2.64701 0.00033 0.00000 0.00074 0.00074 2.64776 R41 2.05066 -0.00039 0.00000 -0.00111 -0.00111 2.04955 R42 2.64724 0.00028 0.00000 0.00062 0.00062 2.64786 R43 2.70224 -0.00032 0.00000 -0.00078 -0.00078 2.70147 R44 2.61763 -0.00047 0.00000 -0.00098 -0.00098 2.61665 R45 2.05088 -0.00035 0.00000 -0.00099 -0.00099 2.04989 R46 2.04977 -0.00032 0.00000 -0.00091 -0.00091 2.04886 A1 1.55260 0.00019 0.00000 0.00041 0.00040 1.55300 A2 1.88778 0.00151 0.00000 0.00942 0.00942 1.89720 A3 1.78502 0.00072 0.00000 0.00416 0.00416 1.78918 A4 1.78229 0.00133 0.00000 0.00497 0.00497 1.78726 A5 1.91464 -0.00004 0.00000 -0.00074 -0.00074 1.91390 A6 2.10542 0.00086 0.00000 0.00376 0.00376 2.10918 A7 2.26193 -0.00082 0.00000 -0.00292 -0.00293 2.25900 A8 1.96088 -0.00068 0.00000 -0.00237 -0.00237 1.95851 A9 2.01551 -0.00159 0.00000 -0.00650 -0.00649 2.00901 A10 2.14816 0.00085 0.00000 0.00359 0.00359 2.15175 A11 2.11949 0.00074 0.00000 0.00291 0.00291 2.12240 A12 1.92729 -0.00042 0.00000 -0.00189 -0.00190 1.92539 A13 2.21361 0.00058 0.00000 0.00322 0.00322 2.21682 A14 2.14229 -0.00015 0.00000 -0.00132 -0.00132 2.14097 A15 1.96450 -0.00084 0.00000 -0.00385 -0.00385 1.96065 A16 1.87400 0.00044 0.00000 0.00322 0.00322 1.87722 A17 1.91244 0.00014 0.00000 -0.00034 -0.00034 1.91210 A18 1.91953 0.00014 0.00000 0.00071 0.00072 1.92024 A19 1.87984 0.00031 0.00000 0.00092 0.00092 1.88076 A20 1.91348 -0.00018 0.00000 -0.00068 -0.00068 1.91280 A21 1.83540 0.00002 0.00000 0.00152 0.00154 1.83694 A22 1.94216 0.00004 0.00000 0.00343 0.00343 1.94559 A23 1.95232 0.00066 0.00000 0.00700 0.00701 1.95932 A24 1.92756 0.00017 0.00000 -0.00172 -0.00175 1.92581 A25 1.96063 -0.00076 0.00000 -0.00744 -0.00745 1.95318 A26 1.84794 -0.00013 0.00000 -0.00276 -0.00279 1.84514 A27 2.09101 -0.00008 0.00000 -0.00011 -0.00011 2.09090 A28 2.11577 0.00029 0.00000 0.00135 0.00135 2.11712 A29 2.07438 -0.00020 0.00000 -0.00122 -0.00122 2.07316 A30 2.08699 -0.00057 0.00000 -0.00324 -0.00326 2.08373 A31 2.12966 -0.00002 0.00000 0.00006 0.00004 2.12970 A32 2.06332 0.00061 0.00000 0.00406 0.00404 2.06736 A33 2.07167 -0.00070 0.00000 -0.00238 -0.00239 2.06928 A34 2.09142 0.00004 0.00000 0.00057 0.00056 2.09198 A35 2.11776 0.00067 0.00000 0.00239 0.00238 2.12014 A36 2.03981 0.00123 0.00000 0.00587 0.00587 2.04567 A37 2.08208 -0.00065 0.00000 -0.00282 -0.00284 2.07924 A38 2.15807 -0.00056 0.00000 -0.00230 -0.00232 2.15575 A39 2.15564 -0.00369 0.00000 -0.01415 -0.01414 2.14151 A40 2.07592 -0.00125 0.00000 -0.00507 -0.00507 2.07085 A41 2.12044 -0.00132 0.00000 -0.00534 -0.00535 2.11509 A42 2.08570 0.00258 0.00000 0.01047 0.01048 2.09618 A43 2.23133 0.00035 0.00000 0.00162 0.00162 2.23294 A44 2.04679 -0.00034 0.00000 -0.00178 -0.00179 2.04500 A45 2.00491 -0.00001 0.00000 0.00029 0.00028 2.00519 A46 1.96493 0.00040 0.00000 0.00158 0.00157 1.96651 A47 2.18869 0.00032 0.00000 0.00118 0.00117 2.18986 A48 2.12854 -0.00072 0.00000 -0.00300 -0.00301 2.12553 A49 1.94459 0.00020 0.00000 0.00074 0.00073 1.94533 A50 2.10284 -0.00034 0.00000 -0.00187 -0.00187 2.10097 A51 2.23569 0.00014 0.00000 0.00109 0.00109 2.23678 A52 2.00168 -0.00011 0.00000 -0.00031 -0.00032 2.00136 A53 2.08921 0.00054 0.00000 0.00210 0.00210 2.09131 A54 2.19222 -0.00043 0.00000 -0.00175 -0.00175 2.19046 A55 2.12666 -0.00074 0.00000 -0.00299 -0.00299 2.12367 A56 2.08050 0.00020 0.00000 0.00074 0.00074 2.08124 A57 2.07602 0.00054 0.00000 0.00225 0.00225 2.07827 A58 2.10802 -0.00035 0.00000 -0.00143 -0.00143 2.10659 A59 2.10336 0.00040 0.00000 0.00214 0.00214 2.10550 A60 2.07176 -0.00005 0.00000 -0.00071 -0.00071 2.07106 A61 2.09204 -0.00039 0.00000 -0.00160 -0.00160 2.09044 A62 2.10237 -0.00014 0.00000 -0.00129 -0.00129 2.10107 A63 2.08878 0.00053 0.00000 0.00289 0.00289 2.09167 A64 2.09036 0.00089 0.00000 0.00368 0.00368 2.09404 A65 2.09443 -0.00036 0.00000 -0.00151 -0.00151 2.09292 A66 2.09839 -0.00053 0.00000 -0.00217 -0.00217 2.09622 A67 2.09342 -0.00061 0.00000 -0.00266 -0.00266 2.09076 A68 2.08817 0.00059 0.00000 0.00312 0.00312 2.09129 A69 2.10159 0.00002 0.00000 -0.00045 -0.00045 2.10114 A70 2.10650 -0.00007 0.00000 -0.00024 -0.00024 2.10626 A71 2.07281 0.00043 0.00000 0.00257 0.00257 2.07538 A72 2.10387 -0.00036 0.00000 -0.00233 -0.00233 2.10155 A73 3.13994 0.00003 0.00000 0.00153 0.00153 3.14147 A74 3.14127 0.00000 0.00000 0.00024 0.00024 3.14151 D1 -0.00311 -0.00008 0.00000 -0.00557 -0.00557 -0.00869 D2 3.09033 -0.00021 0.00000 -0.01148 -0.01149 3.07883 D3 -0.00454 0.00011 0.00000 0.00701 0.00701 0.00246 D4 3.12615 0.00006 0.00000 0.00332 0.00332 3.12947 D5 -2.90331 -0.00015 0.00000 0.00525 0.00526 -2.89805 D6 -0.81603 0.00009 0.00000 0.00593 0.00592 -0.81011 D7 1.24700 0.00038 0.00000 0.00933 0.00934 1.25634 D8 0.00335 -0.00004 0.00000 -0.00149 -0.00148 0.00187 D9 3.13754 -0.00002 0.00000 -0.00075 -0.00074 3.13680 D10 -0.00673 0.00003 0.00000 0.00113 0.00113 -0.00560 D11 3.13296 0.00007 0.00000 0.00286 0.00287 3.13583 D12 -0.00553 -0.00002 0.00000 -0.00039 -0.00039 -0.00592 D13 -3.09932 -0.00002 0.00000 -0.00233 -0.00233 -3.10165 D14 0.00134 0.00004 0.00000 0.00117 0.00117 0.00251 D15 -3.13298 0.00001 0.00000 0.00044 0.00044 -3.13254 D16 0.00817 -0.00001 0.00000 -0.00054 -0.00054 0.00763 D17 -3.13162 -0.00006 0.00000 -0.00219 -0.00219 -3.13381 D18 3.09637 0.00005 0.00000 0.00188 0.00187 3.09824 D19 -0.04342 0.00001 0.00000 0.00022 0.00022 -0.04320 D20 1.77852 0.00003 0.00000 0.00285 0.00285 1.78137 D21 -0.33638 0.00009 0.00000 0.00217 0.00217 -0.33421 D22 -2.41344 -0.00003 0.00000 0.00130 0.00130 -2.41214 D23 -1.30465 -0.00001 0.00000 0.00036 0.00035 -1.30430 D24 2.86363 0.00005 0.00000 -0.00033 -0.00033 2.86330 D25 0.78657 -0.00007 0.00000 -0.00120 -0.00120 0.78537 D26 0.01020 0.00003 0.00000 0.00246 0.00246 0.01266 D27 -3.08513 0.00012 0.00000 0.00802 0.00800 -3.07713 D28 -0.01407 0.00007 0.00000 0.00309 0.00308 -0.01099 D29 3.14031 0.00003 0.00000 0.00023 0.00023 3.14054 D30 1.14997 -0.00018 0.00000 -0.01119 -0.01119 1.13878 D31 -0.94699 -0.00033 0.00000 -0.01526 -0.01526 -0.96225 D32 -3.00573 0.00020 0.00000 -0.00590 -0.00590 -3.01163 D33 -3.04452 -0.00008 0.00000 -0.00915 -0.00915 -3.05367 D34 1.14170 -0.00023 0.00000 -0.01322 -0.01322 1.12848 D35 -0.91704 0.00030 0.00000 -0.00386 -0.00386 -0.92090 D36 -0.96003 -0.00005 0.00000 -0.00901 -0.00901 -0.96904 D37 -3.05700 -0.00020 0.00000 -0.01308 -0.01308 -3.07007 D38 1.16745 0.00034 0.00000 -0.00372 -0.00372 1.16373 D39 -0.06868 0.00033 0.00000 0.04993 0.04993 -0.01875 D40 -3.14106 0.00032 0.00000 0.04952 0.04952 -3.09154 D41 1.96292 0.00049 0.00000 0.05283 0.05283 2.01575 D42 -1.10946 0.00048 0.00000 0.05243 0.05243 -1.05704 D43 -2.19360 -0.00042 0.00000 0.04117 0.04118 -2.15242 D44 1.01720 -0.00042 0.00000 0.04077 0.04077 1.05797 D45 0.10867 -0.00004 0.00000 0.00386 0.00386 0.11253 D46 -3.01261 -0.00018 0.00000 -0.00432 -0.00432 -3.01693 D47 -1.95082 -0.00001 0.00000 0.00218 0.00219 -1.94863 D48 1.21108 -0.00014 0.00000 -0.00601 -0.00599 1.20510 D49 2.22706 0.00030 0.00000 0.01033 0.01032 2.23738 D50 -0.89422 0.00017 0.00000 0.00215 0.00214 -0.89208 D51 -3.10014 -0.00005 0.00000 -0.00324 -0.00324 -3.10339 D52 -0.04625 0.00023 0.00000 0.00886 0.00886 -0.03739 D53 -0.02612 -0.00002 0.00000 -0.00275 -0.00275 -0.02887 D54 3.02777 0.00025 0.00000 0.00936 0.00935 3.03713 D55 0.06673 0.00000 0.00000 -0.00040 -0.00040 0.06632 D56 -3.12513 0.00006 0.00000 0.00084 0.00083 -3.12430 D57 -3.00631 -0.00001 0.00000 -0.00084 -0.00085 -3.00715 D58 0.08502 0.00004 0.00000 0.00040 0.00039 0.08541 D59 -3.13816 -0.00013 0.00000 -0.00578 -0.00576 3.13926 D60 -0.06996 0.00011 0.00000 0.00343 0.00344 -0.06653 D61 0.08781 -0.00036 0.00000 -0.01725 -0.01725 0.07056 D62 -3.12718 -0.00013 0.00000 -0.00803 -0.00805 -3.13522 D63 -3.11205 0.00023 0.00000 0.00864 0.00865 -3.10340 D64 0.11259 -0.00002 0.00000 -0.00085 -0.00085 0.11175 D65 0.10376 0.00002 0.00000 -0.00056 -0.00055 0.10321 D66 -2.95479 -0.00023 0.00000 -0.01005 -0.01005 -2.96483 D67 -0.04353 -0.00006 0.00000 -0.00221 -0.00221 -0.04573 D68 3.01105 0.00020 0.00000 0.00773 0.00774 3.01879 D69 3.03964 0.00012 0.00000 0.00370 0.00369 3.04332 D70 -0.05037 0.00006 0.00000 0.00240 0.00240 -0.04797 D71 0.08143 0.00003 0.00000 0.00082 0.00081 0.08224 D72 -3.11257 -0.00008 0.00000 -0.00548 -0.00548 -3.11805 D73 -3.08006 0.00016 0.00000 0.00881 0.00881 -3.07125 D74 0.00913 0.00005 0.00000 0.00251 0.00252 0.01164 D75 0.01157 -0.00012 0.00000 -0.00737 -0.00737 0.00420 D76 3.13950 -0.00007 0.00000 -0.00429 -0.00430 3.13520 D77 -3.11809 -0.00006 0.00000 -0.00330 -0.00330 -3.12139 D78 0.00984 -0.00001 0.00000 -0.00022 -0.00022 0.00962 D79 -3.04800 0.00001 0.00000 0.00024 0.00024 -3.04775 D80 0.09275 0.00001 0.00000 0.00030 0.00030 0.09305 D81 0.10789 -0.00004 0.00000 -0.00296 -0.00296 0.10493 D82 -3.03455 -0.00004 0.00000 -0.00291 -0.00291 -3.03746 D83 -3.13788 -0.00001 0.00000 -0.00041 -0.00041 -3.13829 D84 0.01307 -0.00003 0.00000 -0.00129 -0.00129 0.01178 D85 0.00456 -0.00001 0.00000 -0.00047 -0.00046 0.00410 D86 -3.12768 -0.00003 0.00000 -0.00134 -0.00134 -3.12903 D87 3.13804 0.00002 0.00000 0.00073 0.00073 3.13877 D88 -0.00299 0.00002 0.00000 0.00086 0.00086 -0.00213 D89 -0.00437 0.00002 0.00000 0.00078 0.00078 -0.00359 D90 3.13778 0.00002 0.00000 0.00091 0.00091 3.13869 D91 -0.00149 -0.00000 0.00000 -0.00014 -0.00014 -0.00163 D92 -3.13986 -0.00001 0.00000 -0.00033 -0.00033 -3.14018 D93 3.13092 0.00002 0.00000 0.00073 0.00073 3.13165 D94 -0.00745 0.00001 0.00000 0.00055 0.00055 -0.00690 D95 -0.00183 0.00001 0.00000 0.00045 0.00045 -0.00137 D96 3.14152 0.00000 0.00000 0.00010 0.00010 -3.14156 D97 3.13657 0.00001 0.00000 0.00063 0.00063 3.13719 D98 -0.00327 0.00001 0.00000 0.00028 0.00028 -0.00300 D99 0.00201 -0.00000 0.00000 -0.00014 -0.00014 0.00187 D100 -3.14033 -0.00001 0.00000 -0.00035 -0.00035 -3.14068 D101 -3.14134 0.00000 0.00000 0.00021 0.00021 -3.14113 D102 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D103 0.00112 -0.00001 0.00000 -0.00048 -0.00048 0.00064 D104 -3.14105 -0.00001 0.00000 -0.00061 -0.00061 3.14153 D105 -3.13972 -0.00001 0.00000 -0.00027 -0.00027 -3.13999 D106 0.00130 -0.00001 0.00000 -0.00040 -0.00040 0.00090 Item Value Threshold Converged? Maximum Force 0.003691 0.000002 NO RMS Force 0.000671 0.000001 NO Maximum Displacement 0.144308 0.000006 NO RMS Displacement 0.027689 0.000004 NO Predicted change in Energy=-2.066803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194248 5.339301 7.727055 2 9 0 -0.365662 7.426941 1.502045 3 9 0 3.041660 10.156240 4.753418 4 8 0 2.728805 5.925046 5.038015 5 1 0 1.778517 5.750589 5.011421 6 7 0 5.129456 6.102920 1.604217 7 7 0 4.908019 8.155286 2.524544 8 7 0 4.747567 7.194927 3.461245 9 7 0 1.881517 7.709516 8.750505 10 7 0 -0.120269 9.170767 15.934794 11 6 0 5.135823 7.450796 1.432565 12 6 0 4.877582 5.980258 2.892112 13 6 0 4.425588 7.537188 4.821041 14 6 0 2.930298 7.317212 5.143793 15 6 0 2.030867 8.106904 4.127972 16 6 0 1.190014 7.409070 3.256574 17 6 0 0.433020 8.113009 2.331428 18 6 0 0.431466 9.512485 2.301610 19 6 0 1.303219 10.158836 3.141172 20 6 0 2.110039 9.495943 4.017054 21 6 0 2.573933 7.833128 6.477382 22 6 0 2.207543 7.109009 7.601566 23 6 0 1.755434 5.488454 9.357435 24 6 0 1.635926 6.826588 9.733445 25 6 0 1.262523 7.307703 11.072656 26 6 0 1.106284 6.429385 12.152805 27 6 0 0.750400 6.904006 13.404320 28 6 0 0.545739 8.276871 13.595448 29 6 0 0.702956 9.164256 12.522530 30 6 0 1.058398 8.679434 11.275165 31 6 0 0.178367 8.770079 14.885958 32 1 0 5.318903 7.926866 0.478803 33 1 0 4.780852 5.060849 3.451280 34 1 0 1.159347 6.326249 3.231794 35 1 0 -0.296077 10.028503 1.677353 36 1 0 2.584338 8.909835 6.611113 37 1 0 1.591660 4.607322 9.962431 38 1 0 1.269419 5.364059 12.027257 39 1 0 0.632110 6.219567 14.237300 40 1 0 0.544699 10.226721 12.673575 41 1 0 1.182695 9.357071 10.437985 42 1 0 4.688469 8.583303 4.967383 43 1 0 5.009309 6.913506 5.503429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047137 0.000000 3 F 5.723943 5.443377 0.000000 4 O 2.803530 4.933001 4.252278 0.000000 5 H 2.777887 4.441102 4.590409 0.966535 0.000000 6 N 6.832841 5.653300 5.541278 4.193536 4.791866 7 N 6.508490 5.421043 3.529163 4.005057 4.664860 8 N 5.306592 5.480640 3.653656 2.859056 3.647522 9 N 2.600609 7.594066 4.827949 4.205331 4.222411 10 N 9.349016 14.539787 11.661566 11.721421 11.602718 11 C 7.261672 5.501976 4.767914 4.595750 5.193306 12 C 5.566667 5.613981 4.926854 3.037301 3.761439 13 C 4.272529 5.829577 2.962982 2.350565 3.199245 14 C 3.335737 4.913016 2.867904 1.410643 1.948956 15 C 4.543096 3.619558 2.369106 2.464914 2.529108 16 C 5.027686 2.344957 3.635392 2.782757 2.485233 17 C 6.317292 1.340321 4.104367 4.169343 3.817559 18 C 7.068120 2.371542 3.638530 5.063140 4.827990 19 C 6.712092 3.596547 2.370976 4.853379 4.812108 20 C 5.572152 4.090861 1.358728 3.765174 3.889261 21 C 2.815140 5.793116 2.930473 2.395107 2.668088 22 C 1.774201 6.627716 4.253624 2.871458 2.956048 23 C 1.694976 8.364444 6.681285 4.449207 4.353973 24 C 2.559169 8.492510 6.153319 4.904510 4.845164 25 C 3.991962 9.708852 7.156274 6.362280 6.279285 26 C 4.686066 10.798169 8.508000 7.314859 7.205000 27 C 6.063360 11.965919 9.521817 8.652601 8.533941 28 C 6.766457 12.157444 9.377801 9.139284 9.032572 29 C 6.312750 11.207645 8.173902 8.403244 8.320259 30 C 5.003571 9.955429 6.974774 7.019896 6.952064 31 C 8.190476 13.462136 10.620181 10.563187 10.449128 32 H 8.306390 5.797520 5.331817 5.612692 6.149402 33 H 5.005029 5.990369 5.539256 2.734130 3.453086 34 H 4.717251 2.555232 4.530703 2.426231 1.970236 35 H 8.049176 2.608391 4.540813 6.105925 5.806936 36 H 3.761144 6.083096 2.283353 3.377050 3.631693 37 H 2.428129 9.130142 7.747697 5.222965 5.084729 38 H 4.398598 10.849381 8.889014 7.161984 7.044895 39 H 6.752661 12.831213 10.547386 9.439794 9.308653 40 H 7.146744 11.552949 8.304738 9.031971 8.959167 41 H 4.951248 9.272208 6.033964 6.582471 6.542882 42 H 4.935633 6.236183 2.287333 3.303271 4.061284 43 H 3.917550 6.720491 3.866455 2.528707 3.468784 6 7 8 9 10 6 N 0.000000 7 N 2.260142 0.000000 8 N 2.187892 1.351090 0.000000 9 N 8.012472 6.936932 6.037824 0.000000 10 N 15.567169 14.357914 13.534740 7.599764 0.000000 11 C 1.358777 1.319325 2.081287 8.013095 15.520936 12 C 1.318014 2.206078 1.347679 6.803493 14.327227 13 C 3.591728 2.426661 1.438699 4.684302 12.118124 14 C 4.340438 3.387361 2.479595 3.776535 11.366060 15 C 4.470632 3.294135 2.942225 4.641986 12.048246 16 C 4.467160 3.862159 3.569865 5.545423 12.866922 17 C 5.160020 4.479364 4.553535 6.592837 13.655642 18 C 5.846589 4.683078 5.034338 6.851393 13.648622 19 C 5.783837 4.170016 4.555298 6.148026 12.910437 20 C 5.143079 3.442911 3.544031 5.064495 12.128996 21 C 5.768194 4.601812 3.772144 2.379455 9.924245 22 C 6.746702 5.844948 4.858123 1.336773 8.894507 23 C 8.477853 7.983682 6.828613 2.305944 7.767840 24 C 8.877657 8.027471 7.011310 1.343893 6.858289 25 C 10.298350 9.331573 8.372086 2.436594 5.387347 26 C 11.294477 10.494539 9.454534 3.716903 4.829394 27 C 12.611912 11.714138 10.720388 4.856569 3.507074 28 C 13.020221 11.899966 11.023976 5.057635 2.591361 29 C 12.172726 10.893131 10.116522 4.211110 3.510169 30 C 10.804591 9.574324 8.767615 2.827043 4.831440 31 C 14.423303 13.249609 12.404949 6.455175 1.161806 32 H 2.151563 2.099061 3.123639 8.960130 16.432271 33 H 2.149204 3.232731 2.134361 6.595709 14.026780 34 H 4.296586 4.230617 3.698996 5.735079 13.080325 35 H 6.697161 5.595471 6.053906 7.755585 14.284301 36 H 6.278966 4.761186 4.188334 2.551807 9.711540 37 H 9.198509 8.883043 7.675993 3.343110 7.708751 38 H 11.139371 10.551394 9.424763 4.075897 5.629485 39 H 13.410240 12.618204 11.576341 5.821159 3.486709 40 H 12.671086 11.239762 10.569906 4.849112 3.491815 41 H 10.207932 8.828639 8.127612 2.459752 5.652198 42 H 4.202101 2.489751 2.049275 4.791085 11.989712 43 H 3.984387 3.228937 2.078033 4.578233 11.841502 11 12 13 14 15 11 C 0.000000 12 C 2.087929 0.000000 13 C 3.463187 2.519741 0.000000 14 C 4.319190 3.263347 1.545462 0.000000 15 C 4.163706 3.762148 2.557266 1.569867 0.000000 16 C 4.347201 3.971460 3.596236 2.568778 1.397620 17 C 4.833512 4.961565 4.740290 3.844358 2.404314 18 C 5.209297 5.709051 5.118822 4.375087 2.805234 19 C 4.994164 5.504418 4.409557 3.838321 2.390329 20 C 4.474101 4.613548 3.137656 2.586356 1.395708 21 C 5.670947 4.646944 2.501935 1.473643 2.426850 22 C 6.837267 5.530113 3.582511 2.570286 3.618406 23 C 8.836367 7.196533 5.648531 4.741248 5.854863 24 C 9.030145 7.617641 5.693758 4.793852 5.763377 25 C 10.390105 9.041685 7.010017 6.158975 7.032618 26 C 11.498001 10.009239 8.124025 7.296678 8.250265 27 C 12.761420 11.331084 9.358452 8.553303 9.441250 28 C 13.026396 11.772881 9.622401 8.833886 9.584759 29 C 12.065388 10.968606 8.707369 7.925805 8.564458 30 C 10.724352 9.599339 7.368746 6.553882 7.235734 31 C 14.398286 13.180215 10.993701 10.227107 10.936444 32 H 1.081584 3.131790 4.450268 5.276291 4.915285 33 H 3.148501 1.080434 2.852142 3.373474 4.159181 34 H 4.507127 3.749715 3.828891 2.788192 2.175641 35 H 6.017477 6.680619 6.195446 5.456813 3.887512 36 H 5.954514 5.260453 2.911825 2.192980 2.667774 37 H 9.664629 7.916543 6.561186 5.688121 6.817689 38 H 11.469571 9.841211 8.161707 7.345434 8.396530 39 H 13.629402 12.115882 10.236823 9.443429 10.378684 40 H 12.455701 11.510142 9.162816 8.417478 8.929146 41 H 10.017919 9.055124 6.736349 5.936632 6.488341 42 H 3.738667 3.334420 1.088521 2.173769 2.827439 43 H 4.108116 2.776199 1.093326 2.148162 3.491016 16 17 18 19 20 16 C 0.000000 17 C 1.387251 0.000000 18 C 2.431400 1.399794 0.000000 19 C 2.754514 2.366081 1.372074 0.000000 20 C 2.404125 2.750679 2.400131 1.362922 0.000000 21 C 3.531099 4.674481 4.984724 4.260743 3.005556 22 C 4.472623 5.650779 6.084462 5.478537 4.307631 23 C 6.420978 7.615894 8.229846 7.788382 6.686208 24 C 6.518280 7.608661 7.993556 7.394095 6.326719 25 C 7.817075 8.817350 9.082013 8.428467 7.435604 26 C 8.950403 9.987358 10.344416 9.754852 8.752243 27 C 10.169813 11.143220 11.409472 10.781083 9.832982 28 C 10.395215 11.265776 11.361804 10.649294 9.781555 29 C 9.443296 10.248734 10.230453 9.453010 8.627458 30 C 8.119664 8.983449 9.033920 8.271059 7.379215 31 C 11.752376 12.574291 12.608768 11.879981 11.063061 32 H 5.003184 5.228645 5.451959 5.309954 5.027726 33 H 4.294901 5.428941 6.328978 6.178962 5.208013 34 H 1.083539 2.128550 3.398110 3.836357 3.401090 35 H 3.400564 2.151398 1.088711 2.171980 3.398119 36 H 3.930568 4.855801 4.854880 3.904070 2.701412 37 H 7.278710 8.477293 9.170324 8.799550 7.714586 38 H 9.006290 10.112636 10.606593 10.097205 9.052208 39 H 11.059047 12.057137 12.383225 11.793740 10.833852 40 H 9.850660 10.556527 10.397145 9.562776 8.827213 41 H 7.440928 8.235652 8.172459 7.341719 6.489037 42 H 4.067539 5.027751 5.108013 4.156594 2.895572 43 H 4.458806 5.695860 6.161410 5.463289 4.157410 21 22 23 24 25 21 C 0.000000 22 C 1.386499 0.000000 23 C 3.802912 2.431805 0.000000 24 C 3.534816 2.225178 1.395087 0.000000 25 C 4.807537 3.602917 2.548453 1.471186 0.000000 26 C 6.027845 4.731643 3.020073 2.508305 1.400920 27 C 7.222950 5.986422 4.403540 3.776966 2.421136 28 C 7.414671 6.328675 5.215304 4.266954 2.795988 29 C 6.466550 5.541093 4.963573 3.756877 2.421165 30 C 5.102137 4.157174 3.787598 2.478604 1.401543 31 C 8.793222 7.742033 6.619725 5.696492 4.225542 32 H 6.597469 7.815575 9.872906 10.021144 11.360779 33 H 4.659755 5.295447 6.649712 7.243894 8.689786 34 H 3.847802 4.561396 6.211336 6.538267 7.902722 35 H 6.008070 7.063134 9.154474 8.881752 9.904732 36 H 1.085030 2.089484 4.464886 3.871480 4.921319 37 H 4.849355 3.494486 1.081312 2.231487 2.938195 38 H 6.212823 4.848884 2.716549 2.744976 2.165425 39 H 8.160305 6.877941 5.060580 4.654120 3.405354 40 H 6.945494 6.181461 5.908794 4.625586 3.405713 41 H 4.465906 3.761565 4.057316 2.665547 2.146879 42 H 2.704464 3.907359 6.119913 5.926163 7.116082 43 H 2.779451 3.505751 5.241358 5.411127 6.723844 26 27 28 29 30 26 C 0.000000 27 C 1.384994 0.000000 28 C 2.410111 1.401133 0.000000 29 C 2.789067 2.426630 1.401187 0.000000 30 C 2.415630 2.789320 2.410102 1.384670 0.000000 31 C 3.716181 2.450448 1.429556 2.452827 3.717593 32 H 12.500838 13.747235 13.962521 12.957217 11.630980 33 H 9.544207 10.895173 11.453521 10.758939 9.389569 34 H 8.921765 10.197124 10.563464 9.725243 8.381139 35 H 11.164917 12.181107 12.075507 10.925331 9.786347 36 H 6.248810 7.316716 7.303250 6.208798 4.912734 37 H 2.890197 4.222449 5.268620 5.301844 4.311581 38 H 1.085032 2.130052 3.386357 3.873974 3.406154 39 H 2.148018 1.084576 2.156835 3.408321 3.873876 40 H 3.873802 3.408333 2.156795 1.084754 2.147914 41 H 3.393788 3.873442 3.397370 2.147710 1.084211 42 H 8.312744 9.460990 9.575992 8.561663 7.278377 43 H 7.725425 8.975660 9.341467 8.536881 7.213954 31 32 33 34 35 31 C 0.000000 32 H 15.319994 0.000000 33 H 12.872184 4.164033 0.000000 34 H 11.947977 5.238591 3.842487 0.000000 35 H 13.276896 6.114033 7.321176 4.270976 0.000000 36 H 8.618659 6.785964 5.442786 4.486124 5.821529 37 H 6.600534 10.716852 7.264415 6.960106 10.079448 38 H 4.578595 12.503324 9.271974 8.848622 11.459858 39 H 2.670534 14.634792 11.614342 11.018645 13.157576 40 H 2.674069 13.296422 11.387799 10.234193 11.030100 41 H 4.597575 10.878373 8.956468 7.817648 8.909896 42 H 10.897432 4.579924 3.835985 4.534452 6.144802 43 H 10.715256 5.135135 2.774139 4.508591 7.244942 36 37 38 39 40 36 H 0.000000 37 H 5.543316 0.000000 38 H 6.605767 2.222610 0.000000 39 H 8.319102 4.668466 2.454047 0.000000 40 H 6.530525 6.326458 4.958673 4.302344 0.000000 41 H 4.099947 4.790983 4.298542 4.958012 2.482175 42 H 2.689952 7.095714 8.479107 10.390990 8.902643 43 H 3.330582 6.073015 7.677754 9.793974 9.073100 41 42 43 41 H 0.000000 42 H 6.543444 0.000000 43 H 6.705507 1.782836 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): 0.3167507 0.0583773 0.0553154 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 2804.8284868326 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.033828 0.012853 -0.007303 Rot= 0.999999 -0.000178 -0.000077 0.001162 Ang= -0.14 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 3.77D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2296 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2512 1723. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08894059 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 0.000101166 0.000814396 0.000667395 2 9 -0.000610444 -0.000413535 -0.000458599 3 9 0.000281734 0.000791694 0.001355636 4 8 -0.000175738 0.001350988 0.000862211 5 1 0.000528144 -0.000053037 0.000218929 6 7 0.000282912 -0.000678310 -0.000599303 7 7 0.000035901 0.000868991 0.000715654 8 7 0.000118620 0.000314783 -0.001635858 9 7 -0.000294560 -0.000350665 0.000952104 10 7 -0.000010032 -0.000030562 0.000033431 11 6 -0.000376257 -0.000964722 0.001359085 12 6 0.000006967 0.000417515 -0.000068319 13 6 0.000630695 -0.000013202 0.000715113 14 6 -0.000174853 -0.001480175 -0.001309962 15 6 0.000794532 -0.000030779 0.001052370 16 6 -0.000220719 0.000074154 -0.000213155 17 6 0.000662011 0.001105262 0.000338290 18 6 -0.000227557 -0.002200368 -0.000062556 19 6 0.000731721 0.003026134 0.000305100 20 6 -0.001996585 -0.002350498 -0.001174904 21 6 -0.000099582 0.000241666 -0.000237314 22 6 -0.000041898 -0.000676632 -0.000955789 23 6 -0.000101772 -0.000770502 -0.001145306 24 6 0.000269596 0.001357747 0.000076078 25 6 -0.000051398 0.000058704 0.000156573 26 6 0.000079454 -0.000101976 -0.000305736 27 6 -0.000097593 0.000244778 0.000317000 28 6 0.000085245 -0.000297753 -0.000248745 29 6 -0.000103940 0.000163918 0.000291597 30 6 0.000132056 -0.000378099 -0.000274745 31 6 -0.000019052 0.000139929 0.000092286 32 1 -0.000055158 -0.000030891 0.000133604 33 1 -0.000002704 0.000014214 -0.000134821 34 1 -0.000334218 0.000153290 -0.000296599 35 1 -0.000050100 -0.000036924 -0.000029999 36 1 0.000248639 0.000298572 -0.000223482 37 1 0.000007551 -0.000024190 -0.000008373 38 1 -0.000025660 0.000039647 0.000023723 39 1 -0.000000023 0.000028189 -0.000012259 40 1 0.000009097 -0.000053023 -0.000002604 41 1 -0.000006655 0.000033260 -0.000004819 42 1 -0.000007014 -0.000458140 -0.000095215 43 1 0.000077474 -0.000143847 -0.000167718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026134 RMS 0.000667621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741874 RMS 0.000410869 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= -1.30D-04 DEPred=-2.07D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 3.9952D-01 Trust test= 6.29D-01 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00503 0.01116 0.01147 0.01195 Eigenvalues --- 0.01339 0.01542 0.01553 0.01626 0.01692 Eigenvalues --- 0.01695 0.01718 0.01794 0.01833 0.01933 Eigenvalues --- 0.01997 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 0.02505 Eigenvalues --- 0.02531 0.02590 0.04312 0.05302 0.05524 Eigenvalues --- 0.06702 0.07805 0.09433 0.12636 0.13068 Eigenvalues --- 0.15967 0.15982 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16089 Eigenvalues --- 0.16634 0.17552 0.19304 0.22003 0.22048 Eigenvalues --- 0.22119 0.22972 0.23460 0.23601 0.23658 Eigenvalues --- 0.23768 0.24095 0.24613 0.24951 0.24954 Eigenvalues --- 0.24969 0.24981 0.24990 0.24998 0.24999 Eigenvalues --- 0.25000 0.26038 0.27196 0.27809 0.28452 Eigenvalues --- 0.34079 0.34437 0.34948 0.34986 0.35288 Eigenvalues --- 0.35336 0.35365 0.35379 0.35424 0.35478 Eigenvalues --- 0.35523 0.35605 0.35784 0.35801 0.35875 Eigenvalues --- 0.39809 0.41008 0.41703 0.42439 0.42551 Eigenvalues --- 0.43123 0.44111 0.44465 0.45497 0.45571 Eigenvalues --- 0.46188 0.46652 0.46724 0.46951 0.47634 Eigenvalues --- 0.48268 0.48890 0.51707 0.51939 0.52207 Eigenvalues --- 0.53731 0.54083 0.54147 0.55978 0.57252 Eigenvalues --- 0.59319 0.62615 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.59474429D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.49577 1.49577 Iteration 1 RMS(Cart)= 0.07411354 RMS(Int)= 0.00293306 Iteration 2 RMS(Cart)= 0.00490863 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00002067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35275 -0.00074 0.00471 -0.01257 -0.00786 3.34490 R2 3.20304 -0.00076 0.01056 -0.02550 -0.01494 3.18809 R3 2.53284 0.00086 -0.00537 0.01326 0.00789 2.54073 R4 2.56762 0.00131 -0.00676 0.01710 0.01035 2.57797 R5 1.82649 -0.00052 0.00866 -0.02032 -0.01167 1.81482 R6 2.66573 -0.00141 0.00259 -0.00822 -0.00563 2.66010 R7 2.56772 -0.00009 -0.00098 0.00211 0.00113 2.56885 R8 2.49068 -0.00047 -0.00623 0.01359 0.00736 2.49804 R9 2.55319 -0.00096 -0.00141 0.00191 0.00050 2.55369 R10 2.49316 0.00014 -0.00085 0.00208 0.00124 2.49440 R11 2.54674 0.00009 0.00487 -0.01094 -0.00606 2.54068 R12 2.71875 0.00023 -0.00343 0.00820 0.00477 2.72352 R13 2.52614 0.00072 -0.00181 0.00503 0.00322 2.52936 R14 2.53959 -0.00052 0.00256 -0.00648 -0.00391 2.53568 R15 2.19549 0.00002 -0.00053 0.00122 0.00069 2.19618 R16 2.04390 -0.00014 0.00044 -0.00128 -0.00084 2.04305 R17 2.04172 -0.00008 0.00146 -0.00348 -0.00202 2.03971 R18 2.92050 0.00055 -0.00017 0.00182 0.00165 2.92215 R19 2.05701 -0.00045 0.00116 -0.00358 -0.00242 2.05459 R20 2.06609 0.00002 0.00328 -0.00738 -0.00410 2.06199 R21 2.96662 0.00009 -0.00039 0.00112 0.00073 2.96735 R22 2.78478 -0.00049 0.00067 -0.00255 -0.00187 2.78291 R23 2.64112 0.00042 0.00168 -0.00319 -0.00152 2.63960 R24 2.63751 -0.00010 -0.00048 0.00095 0.00049 2.63800 R25 2.62153 -0.00019 0.00057 -0.00163 -0.00109 2.62043 R26 2.04759 -0.00014 0.00109 -0.00275 -0.00166 2.04593 R27 2.64523 -0.00078 -0.00101 0.00103 0.00000 2.64523 R28 2.59284 0.00113 -0.00737 0.01835 0.01100 2.60384 R29 2.05737 0.00003 0.00035 -0.00073 -0.00038 2.05699 R30 2.57555 0.00056 -0.00285 0.00728 0.00446 2.58001 R31 2.62010 -0.00037 0.00258 -0.00641 -0.00383 2.61627 R32 2.05041 0.00027 -0.00037 0.00139 0.00103 2.05143 R33 2.63633 0.00077 -0.00518 0.01293 0.00775 2.64408 R34 2.04338 0.00001 0.00102 -0.00229 -0.00127 2.04212 R35 2.78014 0.00001 -0.00016 0.00038 0.00023 2.78036 R36 2.64735 -0.00003 -0.00108 0.00240 0.00132 2.64868 R37 2.64853 -0.00024 -0.00158 0.00319 0.00161 2.65014 R38 2.61726 0.00028 0.00090 -0.00160 -0.00071 2.61655 R39 2.05041 -0.00005 0.00226 -0.00521 -0.00295 2.04746 R40 2.64776 -0.00020 -0.00111 0.00220 0.00109 2.64884 R41 2.04955 -0.00003 0.00166 -0.00381 -0.00215 2.04740 R42 2.64786 -0.00007 -0.00092 0.00198 0.00106 2.64892 R43 2.70147 0.00016 0.00116 -0.00234 -0.00119 2.70028 R44 2.61665 0.00025 0.00147 -0.00295 -0.00148 2.61517 R45 2.04989 -0.00005 0.00148 -0.00347 -0.00199 2.04790 R46 2.04886 0.00002 0.00136 -0.00302 -0.00167 2.04720 A1 1.55300 0.00020 -0.00059 0.00179 0.00120 1.55420 A2 1.89720 0.00024 -0.01408 0.03293 0.01884 1.91604 A3 1.78918 -0.00099 -0.00622 0.01112 0.00490 1.79408 A4 1.78726 -0.00104 -0.00744 0.01360 0.00616 1.79342 A5 1.91390 0.00060 0.00110 -0.00086 0.00024 1.91414 A6 2.10918 -0.00019 -0.00563 0.01226 0.00663 2.11581 A7 2.25900 -0.00040 0.00438 -0.01099 -0.00662 2.25238 A8 1.95851 -0.00002 0.00355 -0.00798 -0.00442 1.95409 A9 2.00901 0.00117 0.00971 -0.01818 -0.00846 2.00055 A10 2.15175 -0.00055 -0.00537 0.01040 0.00503 2.15678 A11 2.12240 -0.00062 -0.00435 0.00778 0.00343 2.12583 A12 1.92539 0.00026 0.00284 -0.00566 -0.00282 1.92257 A13 2.21682 -0.00024 -0.00481 0.01001 0.00520 2.22202 A14 2.14097 -0.00002 0.00197 -0.00435 -0.00238 2.13859 A15 1.96065 -0.00006 0.00575 -0.01335 -0.00760 1.95305 A16 1.87722 -0.00002 -0.00481 0.01085 0.00604 1.88326 A17 1.91210 -0.00012 0.00051 -0.00262 -0.00211 1.90999 A18 1.92024 0.00013 -0.00107 0.00369 0.00262 1.92286 A19 1.88076 0.00007 -0.00138 0.00329 0.00190 1.88266 A20 1.91280 0.00001 0.00101 -0.00187 -0.00086 1.91194 A21 1.83694 -0.00074 -0.00230 0.00353 0.00122 1.83816 A22 1.94559 0.00059 -0.00514 0.01600 0.01087 1.95647 A23 1.95932 0.00021 -0.01048 0.02231 0.01185 1.97118 A24 1.92581 0.00103 0.00262 -0.00013 0.00238 1.92819 A25 1.95318 0.00022 0.01114 -0.02570 -0.01457 1.93861 A26 1.84514 -0.00123 0.00418 -0.01577 -0.01162 1.83352 A27 2.09090 0.00095 0.00016 0.00269 0.00280 2.09371 A28 2.11712 -0.00036 -0.00202 0.00378 0.00171 2.11883 A29 2.07316 -0.00057 0.00183 -0.00554 -0.00373 2.06943 A30 2.08373 -0.00005 0.00488 -0.01151 -0.00668 2.07705 A31 2.12970 0.00049 -0.00006 0.00225 0.00219 2.13189 A32 2.06736 -0.00044 -0.00604 0.01155 0.00551 2.07287 A33 2.06928 -0.00013 0.00358 -0.00853 -0.00494 2.06433 A34 2.09198 -0.00020 -0.00083 0.00124 0.00041 2.09240 A35 2.12014 0.00033 -0.00356 0.00880 0.00519 2.12533 A36 2.04567 0.00072 -0.00877 0.02221 0.01344 2.05912 A37 2.07924 -0.00043 0.00425 -0.01136 -0.00711 2.07213 A38 2.15575 -0.00030 0.00347 -0.00906 -0.00559 2.15016 A39 2.14151 -0.00174 0.02114 -0.05264 -0.03142 2.11008 A40 2.07085 -0.00057 0.00758 -0.01867 -0.01119 2.05966 A41 2.11509 -0.00073 0.00800 -0.02005 -0.01215 2.10294 A42 2.09618 0.00133 -0.01567 0.03975 0.02407 2.12025 A43 2.23294 -0.00048 -0.00242 0.00383 0.00141 2.23435 A44 2.04500 -0.00008 0.00268 -0.00678 -0.00410 2.04089 A45 2.00519 0.00057 -0.00042 0.00318 0.00275 2.00794 A46 1.96651 -0.00002 -0.00235 0.00533 0.00298 1.96949 A47 2.18986 -0.00050 -0.00175 0.00246 0.00070 2.19056 A48 2.12553 0.00052 0.00450 -0.00869 -0.00420 2.12133 A49 1.94533 0.00009 -0.00109 0.00265 0.00156 1.94689 A50 2.10097 -0.00007 0.00280 -0.00647 -0.00368 2.09730 A51 2.23678 -0.00002 -0.00163 0.00374 0.00211 2.23889 A52 2.00136 -0.00025 0.00047 -0.00182 -0.00134 2.00002 A53 2.09131 0.00028 -0.00314 0.00792 0.00478 2.09609 A54 2.19046 -0.00004 0.00262 -0.00604 -0.00342 2.18704 A55 2.12367 0.00007 0.00447 -0.00993 -0.00545 2.11822 A56 2.08124 -0.00008 -0.00110 0.00226 0.00116 2.08240 A57 2.07827 0.00001 -0.00337 0.00766 0.00429 2.08257 A58 2.10659 -0.00002 0.00214 -0.00489 -0.00275 2.10385 A59 2.10550 0.00003 -0.00321 0.00738 0.00417 2.10967 A60 2.07106 -0.00001 0.00106 -0.00247 -0.00141 2.06965 A61 2.09044 -0.00002 0.00239 -0.00547 -0.00308 2.08736 A62 2.10107 0.00003 0.00194 -0.00427 -0.00233 2.09874 A63 2.09167 -0.00000 -0.00432 0.00974 0.00542 2.09709 A64 2.09404 0.00004 -0.00551 0.01258 0.00708 2.10112 A65 2.09292 0.00001 0.00226 -0.00508 -0.00282 2.09011 A66 2.09622 -0.00005 0.00325 -0.00751 -0.00426 2.09196 A67 2.09076 -0.00002 0.00398 -0.00910 -0.00511 2.08565 A68 2.09129 0.00001 -0.00466 0.01056 0.00590 2.09718 A69 2.10114 0.00002 0.00068 -0.00146 -0.00078 2.10035 A70 2.10626 0.00001 0.00036 -0.00078 -0.00042 2.10583 A71 2.07538 0.00002 -0.00384 0.00878 0.00494 2.08032 A72 2.10155 -0.00003 0.00348 -0.00800 -0.00451 2.09703 A73 3.14147 -0.00009 -0.00229 0.00132 -0.00097 3.14050 A74 3.14151 -0.00001 -0.00035 0.00027 -0.00008 3.14143 D1 -0.00869 0.00015 0.00834 -0.01133 -0.00299 -0.01168 D2 3.07883 0.00017 0.01719 -0.03030 -0.01312 3.06572 D3 0.00246 -0.00018 -0.01048 0.01496 0.00448 0.00695 D4 3.12947 -0.00003 -0.00496 0.00907 0.00410 3.13358 D5 -2.89805 -0.00053 -0.00786 0.00760 -0.00027 -2.89832 D6 -0.81011 0.00058 -0.00886 0.01819 0.00929 -0.80082 D7 1.25634 -0.00043 -0.01396 0.02391 0.00998 1.26632 D8 0.00187 0.00008 0.00222 -0.00259 -0.00037 0.00150 D9 3.13680 0.00003 0.00111 -0.00184 -0.00073 3.13607 D10 -0.00560 -0.00004 -0.00170 0.00261 0.00091 -0.00469 D11 3.13583 -0.00002 -0.00429 0.00882 0.00453 3.14036 D12 -0.00592 0.00004 0.00058 0.00026 0.00085 -0.00507 D13 -3.10165 0.00001 0.00349 -0.00792 -0.00445 -3.10610 D14 0.00251 -0.00008 -0.00175 0.00144 -0.00031 0.00220 D15 -3.13254 -0.00002 -0.00066 0.00069 0.00003 -3.13251 D16 0.00763 0.00001 0.00081 -0.00200 -0.00119 0.00644 D17 -3.13381 -0.00001 0.00327 -0.00789 -0.00461 -3.13842 D18 3.09824 0.00005 -0.00280 0.00793 0.00512 3.10336 D19 -0.04320 0.00003 -0.00033 0.00203 0.00170 -0.04150 D20 1.78137 0.00010 -0.00427 0.01211 0.00784 1.78921 D21 -0.33421 -0.00001 -0.00324 0.00849 0.00525 -0.32896 D22 -2.41214 0.00006 -0.00194 0.00589 0.00395 -2.40819 D23 -1.30430 0.00003 -0.00053 0.00164 0.00111 -1.30319 D24 2.86330 -0.00008 0.00049 -0.00197 -0.00148 2.86183 D25 0.78537 -0.00001 0.00179 -0.00458 -0.00278 0.78259 D26 0.01266 -0.00008 -0.00368 0.00420 0.00053 0.01319 D27 -3.07713 -0.00006 -0.01197 0.02201 0.01004 -3.06709 D28 -0.01099 -0.00006 -0.00461 0.00765 0.00304 -0.00795 D29 3.14054 0.00001 -0.00034 0.00165 0.00131 -3.14133 D30 1.13878 0.00028 0.01674 -0.02160 -0.00487 1.13392 D31 -0.96225 -0.00054 0.02282 -0.04269 -0.01988 -0.98213 D32 -3.01163 0.00018 0.00883 -0.00685 0.00199 -3.00964 D33 -3.05367 0.00029 0.01369 -0.01413 -0.00044 -3.05411 D34 1.12848 -0.00053 0.01977 -0.03522 -0.01546 1.11302 D35 -0.92090 0.00020 0.00578 0.00062 0.00641 -0.91449 D36 -0.96904 0.00042 0.01347 -0.01230 0.00117 -0.96787 D37 -3.07007 -0.00040 0.01956 -0.03340 -0.01385 -3.08392 D38 1.16373 0.00033 0.00556 0.00245 0.00803 1.17176 D39 -0.01875 -0.00066 -0.07468 -0.03418 -0.10888 -0.12763 D40 -3.09154 -0.00094 -0.07407 -0.04986 -0.12397 3.06767 D41 2.01575 -0.00057 -0.07903 -0.02012 -0.09912 1.91664 D42 -1.05704 -0.00085 -0.07842 -0.03580 -0.11421 -1.17125 D43 -2.15242 -0.00048 -0.06159 -0.06060 -0.12216 -2.27458 D44 1.05797 -0.00075 -0.06098 -0.07627 -0.13726 0.92072 D45 0.11253 -0.00041 -0.00577 0.00049 -0.00528 0.10725 D46 -3.01693 -0.00036 0.00646 -0.02374 -0.01727 -3.03420 D47 -1.94863 0.00025 -0.00328 -0.00160 -0.00482 -1.95345 D48 1.20510 0.00030 0.00896 -0.02583 -0.01680 1.18829 D49 2.23738 -0.00036 -0.01544 0.02284 0.00734 2.24472 D50 -0.89208 -0.00031 -0.00321 -0.00139 -0.00465 -0.89673 D51 -3.10339 0.00002 0.00485 -0.01310 -0.00829 -3.11167 D52 -0.03739 -0.00008 -0.01325 0.02347 0.01020 -0.02719 D53 -0.02887 0.00029 0.00411 0.00254 0.00659 -0.02228 D54 3.03713 0.00019 -0.01399 0.03911 0.02508 3.06220 D55 0.06632 -0.00053 0.00060 -0.01564 -0.01508 0.05125 D56 -3.12430 0.00010 -0.00125 0.00739 0.00609 -3.11821 D57 -3.00715 -0.00086 0.00127 -0.03147 -0.03021 -3.03737 D58 0.08541 -0.00022 -0.00058 -0.00844 -0.00905 0.07636 D59 3.13926 -0.00001 0.00862 -0.02036 -0.01174 3.12752 D60 -0.06653 -0.00009 -0.00514 0.00672 0.00154 -0.06499 D61 0.07056 0.00005 0.02580 -0.05526 -0.02948 0.04109 D62 -3.13522 -0.00003 0.01203 -0.02818 -0.01620 3.13177 D63 -3.10340 -0.00017 -0.01294 0.02137 0.00842 -3.09498 D64 0.11175 -0.00004 0.00127 -0.00438 -0.00312 0.10863 D65 0.10321 -0.00009 0.00082 -0.00570 -0.00488 0.09833 D66 -2.96483 0.00004 0.01503 -0.03145 -0.01642 -2.98125 D67 -0.04573 0.00014 0.00330 -0.00137 0.00194 -0.04379 D68 3.01879 0.00001 -0.01158 0.02560 0.01402 3.03281 D69 3.04332 0.00066 -0.00552 0.03247 0.02691 3.07023 D70 -0.04797 -0.00000 -0.00359 0.00875 0.00516 -0.04281 D71 0.08224 0.00001 -0.00121 0.00328 0.00205 0.08429 D72 -3.11805 0.00001 0.00820 -0.01687 -0.00868 -3.12673 D73 -3.07125 -0.00004 -0.01318 0.02698 0.01381 -3.05744 D74 0.01164 -0.00004 -0.00376 0.00683 0.00308 0.01472 D75 0.00420 0.00018 0.01103 -0.01634 -0.00531 -0.00111 D76 3.13520 0.00011 0.00642 -0.00985 -0.00342 3.13178 D77 -3.12139 0.00002 0.00494 -0.00976 -0.00483 -3.12622 D78 0.00962 -0.00005 0.00033 -0.00327 -0.00294 0.00667 D79 -3.04775 -0.00006 -0.00036 -0.00221 -0.00257 -3.05033 D80 0.09305 -0.00006 -0.00044 -0.00184 -0.00228 0.09076 D81 0.10493 0.00002 0.00443 -0.00895 -0.00452 0.10041 D82 -3.03746 0.00002 0.00435 -0.00858 -0.00423 -3.04169 D83 -3.13829 0.00000 0.00062 -0.00132 -0.00070 -3.13899 D84 0.01178 -0.00000 0.00193 -0.00437 -0.00244 0.00934 D85 0.00410 -0.00000 0.00070 -0.00169 -0.00099 0.00311 D86 -3.12903 -0.00001 0.00201 -0.00474 -0.00273 -3.13175 D87 3.13877 -0.00000 -0.00109 0.00225 0.00116 3.13993 D88 -0.00213 -0.00000 -0.00128 0.00278 0.00150 -0.00063 D89 -0.00359 0.00000 -0.00116 0.00260 0.00144 -0.00215 D90 3.13869 0.00000 -0.00136 0.00314 0.00178 3.14047 D91 -0.00163 0.00000 0.00021 -0.00036 -0.00014 -0.00178 D92 -3.14018 0.00000 0.00049 -0.00105 -0.00056 -3.14074 D93 3.13165 0.00001 -0.00110 0.00268 0.00158 3.13324 D94 -0.00690 0.00001 -0.00083 0.00199 0.00117 -0.00573 D95 -0.00137 0.00000 -0.00068 0.00153 0.00085 -0.00052 D96 -3.14156 0.00000 -0.00015 0.00039 0.00024 -3.14132 D97 3.13719 0.00000 -0.00094 0.00219 0.00125 3.13844 D98 -0.00300 0.00000 -0.00041 0.00105 0.00064 -0.00235 D99 0.00187 -0.00000 0.00021 -0.00062 -0.00040 0.00147 D100 -3.14068 -0.00000 0.00053 -0.00118 -0.00065 -3.14133 D101 -3.14113 -0.00000 -0.00031 0.00052 0.00021 -3.14092 D102 -0.00050 -0.00000 -0.00000 -0.00004 -0.00004 -0.00053 D103 0.00064 0.00000 0.00071 -0.00147 -0.00075 -0.00011 D104 3.14153 0.00000 0.00091 -0.00200 -0.00109 3.14044 D105 -3.13999 -0.00000 0.00040 -0.00091 -0.00051 -3.14050 D106 0.00090 -0.00000 0.00060 -0.00145 -0.00084 0.00006 Item Value Threshold Converged? Maximum Force 0.001742 0.000002 NO RMS Force 0.000411 0.000001 NO Maximum Displacement 0.465920 0.000006 NO RMS Displacement 0.075819 0.000004 NO Predicted change in Energy=-4.150786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.168203 5.335948 7.731210 2 9 0 -0.183273 7.475878 1.318425 3 9 0 2.805171 10.144613 4.999972 4 8 0 2.715344 5.900907 5.023142 5 1 0 1.775994 5.704773 4.985147 6 7 0 5.136156 6.075409 1.623052 7 7 0 4.905928 8.129155 2.525602 8 7 0 4.736035 7.176546 3.468912 9 7 0 1.868703 7.715122 8.738128 10 7 0 -0.071026 9.182057 15.937440 11 6 0 5.144917 7.421960 1.436976 12 6 0 4.871832 5.959895 2.913102 13 6 0 4.405673 7.521931 4.828578 14 6 0 2.907649 7.290903 5.134687 15 6 0 2.010752 8.094089 4.126637 16 6 0 1.269100 7.413904 3.157932 17 6 0 0.511857 8.144726 2.254966 18 6 0 0.410439 9.538479 2.336162 19 6 0 1.182524 10.189274 3.273680 20 6 0 1.982033 9.489753 4.131264 21 6 0 2.551954 7.814704 6.464280 22 6 0 2.183714 7.100413 7.591643 23 6 0 1.750500 5.496372 9.357857 24 6 0 1.631256 6.840526 9.727668 25 6 0 1.268180 7.324527 11.068808 26 6 0 1.120343 6.441995 12.147613 27 6 0 0.775151 6.915756 13.402031 28 6 0 0.574639 8.289980 13.591996 29 6 0 0.722276 9.182708 12.521420 30 6 0 1.066457 8.697387 11.271963 31 6 0 0.218636 8.782601 14.885219 32 1 0 5.337019 7.892431 0.482716 33 1 0 4.773275 5.047718 3.481656 34 1 0 1.306074 6.336757 3.055258 35 1 0 -0.312176 10.048269 1.701501 36 1 0 2.577045 8.892562 6.591006 37 1 0 1.596766 4.617955 9.968215 38 1 0 1.279062 5.377706 12.021090 39 1 0 0.662904 6.229411 14.232795 40 1 0 0.566615 10.244485 12.672452 41 1 0 1.182295 9.377749 10.436922 42 1 0 4.662271 8.567615 4.979564 43 1 0 4.986738 6.901049 5.512310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157692 0.000000 3 F 5.566744 5.441208 0.000000 4 O 2.819959 4.960589 4.244720 0.000000 5 H 2.798342 4.518893 4.557588 0.960360 0.000000 6 N 6.831188 5.509124 5.778884 4.177487 4.767782 7 N 6.511182 5.271055 3.820702 4.000182 4.660846 8 N 5.305539 5.377154 3.857694 2.850628 3.636884 9 N 2.600779 7.701937 4.555569 4.220106 4.258517 10 N 9.335359 14.718670 11.350209 11.732507 11.638544 11 C 7.268401 5.329781 5.057884 4.590971 5.185354 12 C 5.559953 5.513192 5.112531 3.017647 3.733989 13 C 4.267325 5.777692 3.077246 2.350062 3.200280 14 C 3.333250 4.914456 2.858725 1.407662 1.954179 15 C 4.541484 3.616904 2.366107 2.471886 2.549703 16 C 5.103053 2.344571 3.634474 2.803532 2.552799 17 C 6.373536 1.344497 4.098036 4.189615 3.873667 18 C 7.060987 2.375416 3.632909 5.075862 4.855838 19 C 6.663025 3.612608 2.369613 4.878550 4.836535 20 C 5.499851 4.081214 1.364204 3.770015 3.885569 21 C 2.810090 5.837473 2.763474 2.401290 2.691051 22 C 1.770044 6.715421 4.046001 2.884206 2.984606 23 C 1.687067 8.502376 6.458300 4.459185 4.377748 24 C 2.556934 8.626213 5.886100 4.918403 4.878769 25 C 3.987989 9.858986 6.866295 6.377387 6.316044 26 C 4.671827 10.956260 8.224159 7.320853 7.230096 27 C 6.049347 12.134490 9.227193 8.660256 8.562248 28 C 6.753856 12.323869 9.068507 9.149620 9.066665 29 C 6.311448 11.368394 7.863580 8.424174 8.366706 30 C 5.005003 10.105782 6.667492 7.041796 6.998802 31 C 8.176801 13.635503 10.308411 10.573470 10.483788 32 H 8.313703 5.598710 5.646962 5.608460 6.143178 33 H 4.992813 5.928145 5.670719 2.709094 3.417002 34 H 4.858951 2.555845 4.530891 2.459385 2.084394 35 H 8.044603 2.603951 4.539499 6.115537 5.831702 36 H 3.757222 6.117718 2.037415 3.380433 3.658206 37 H 2.417901 9.281979 7.529118 5.229811 5.103358 38 H 4.381254 11.003990 8.622558 7.162954 7.061048 39 H 6.733113 13.001948 10.254907 9.441299 9.329159 40 H 7.146656 11.710741 7.993000 9.055145 9.009231 41 H 4.962766 9.414291 5.725577 6.614203 6.600385 42 H 4.922966 6.170505 2.436423 3.302084 4.065279 43 H 3.913718 6.681925 3.942389 2.529585 3.466678 6 7 8 9 10 6 N 0.000000 7 N 2.255099 0.000000 8 N 2.186275 1.351356 0.000000 9 N 7.999325 6.927600 6.022980 0.000000 10 N 15.545666 14.344201 13.512739 7.598984 0.000000 11 C 1.359376 1.319980 2.087146 8.007892 15.510238 12 C 1.321907 2.203862 1.344472 6.784580 14.298516 13 C 3.591856 2.433655 1.441223 4.664560 12.091471 14 C 4.333042 3.391624 2.476062 3.774142 11.364349 15 C 4.484547 3.308563 2.949857 4.629216 12.042115 16 C 4.370532 3.760046 3.488938 5.620395 12.970664 17 C 5.105441 4.402425 4.500524 6.637543 13.734115 18 C 5.902015 4.715029 5.056938 6.814421 13.614464 19 C 5.939669 4.320585 4.662841 6.037587 12.765450 20 C 5.281796 3.602575 3.657071 4.938153 11.987307 21 C 5.756799 4.599267 3.761607 2.376370 9.924236 22 C 6.737331 5.842392 4.849439 1.338479 8.892099 23 C 8.463165 7.972954 6.812935 2.306705 7.758424 24 C 8.863099 8.015846 6.994611 1.341822 6.851409 25 C 10.283183 9.320248 8.355019 2.438291 5.380285 26 C 11.270648 10.476653 9.430411 3.715573 4.825981 27 C 12.588442 11.697537 10.696890 4.856628 3.504346 28 C 12.998746 11.884907 11.001536 5.056195 2.591099 29 C 12.161910 10.887116 10.103606 4.216800 3.506925 30 C 10.795309 9.568869 8.755933 2.833507 4.826537 31 C 14.401248 13.234720 12.382179 6.453601 1.162170 32 H 2.154596 2.101252 3.129064 8.956142 16.424329 33 H 2.154586 3.229070 2.129192 6.571307 13.989517 34 H 4.097444 4.056128 3.555416 5.874644 13.264341 35 H 6.743449 5.620565 6.070830 7.727478 14.264306 36 H 6.258272 4.746999 4.165744 2.549166 9.718638 37 H 9.181132 8.869699 7.657828 3.343577 7.697026 38 H 11.112297 10.530381 9.398204 4.072963 5.624377 39 H 13.380557 12.596454 11.547668 5.818303 3.487490 40 H 12.662983 11.236673 10.559426 4.855102 3.492204 41 H 10.208955 8.832521 8.125733 2.474144 5.644892 42 H 4.207354 2.504705 2.054893 4.759996 11.952267 43 H 3.978735 3.230356 2.077072 4.559688 11.809628 11 12 13 14 15 11 C 0.000000 12 C 2.095509 0.000000 13 C 3.472671 2.515216 0.000000 14 C 4.323843 3.250391 1.546336 0.000000 15 C 4.184378 3.770044 2.560416 1.570254 0.000000 16 C 4.240721 3.892783 3.555393 2.570512 1.396815 17 C 4.759909 4.920976 4.708838 3.842086 2.398417 18 C 5.263407 5.748316 5.122548 4.372573 2.802332 19 C 5.170306 5.623936 4.463308 3.852267 2.409003 20 C 4.640990 4.721732 3.198844 2.588159 1.395967 21 C 5.670228 4.629580 2.489480 1.472651 2.415683 22 C 6.837547 5.515026 3.570618 2.568463 3.608819 23 C 8.830081 7.175824 5.627363 4.732283 5.846497 24 C 9.023273 7.597049 5.671224 4.788265 5.752128 25 C 10.383197 9.020204 6.987368 6.156523 7.024057 26 C 11.483696 9.979092 8.094932 7.286716 8.237614 27 C 12.748083 11.301066 9.330178 8.546183 9.431230 28 C 13.014815 11.744529 9.595010 8.829902 9.575689 29 C 12.063369 10.951033 8.689385 7.932124 8.562572 30 C 10.723223 9.583595 7.351821 6.560056 7.232657 31 C 14.386619 13.151102 10.966156 10.223933 10.928531 32 H 1.081137 3.139724 4.459954 5.282473 4.937903 33 H 3.155291 1.079368 2.840962 3.353350 4.162681 34 H 4.305022 3.588434 3.762554 2.792751 2.175463 35 H 6.061958 6.712430 6.198314 5.455008 3.885370 36 H 5.943119 5.233886 2.885942 2.189857 2.651671 37 H 9.655768 7.893129 6.537500 5.676799 6.810207 38 H 11.451955 9.808282 8.130537 7.330426 8.380721 39 H 13.610422 12.079866 10.203834 9.430864 10.364754 40 H 12.456461 11.495109 9.147515 8.427454 8.929764 41 H 10.026291 9.049988 6.729617 5.953609 6.492597 42 H 3.754385 3.333825 1.087241 2.175490 2.825289 43 H 4.111535 2.766742 1.091156 2.148766 3.492839 16 17 18 19 20 16 C 0.000000 17 C 1.386674 0.000000 18 C 2.434425 1.399795 0.000000 19 C 2.779131 2.380703 1.377893 0.000000 20 C 2.401000 2.736971 2.386352 1.365282 0.000000 21 C 3.569074 4.689267 4.959722 4.206405 2.928064 22 C 4.537906 5.689097 6.058775 5.402615 4.209970 23 C 6.507515 7.681086 8.212101 7.704748 6.581640 24 C 6.604646 7.667806 7.962644 7.284876 6.201708 25 C 7.911381 8.884175 9.049664 8.305308 7.302555 26 C 9.043290 10.056540 10.312941 9.632894 8.619349 27 C 10.268091 11.217698 11.378275 10.652012 9.696862 28 C 10.493783 11.338135 11.326055 10.509257 9.639796 29 C 9.544768 10.320938 10.196240 9.313737 8.489757 30 C 8.217414 9.050925 8.999241 8.137059 7.242630 31 C 11.853525 12.649749 12.573264 11.736083 10.920493 32 H 4.892212 5.146524 5.515063 5.506796 5.207617 33 H 4.240622 5.408873 6.365016 6.274739 5.286275 34 H 1.082660 2.130727 3.401512 3.860681 3.399425 35 H 3.400222 2.146819 1.088510 2.173880 3.388079 36 H 3.960196 4.860608 4.818204 3.825024 2.600194 37 H 7.369168 8.550400 9.157901 8.719402 7.612676 38 H 9.094051 10.179498 10.576595 9.983871 8.924822 39 H 11.154509 12.130937 12.350852 11.664163 10.696301 40 H 9.951471 10.627135 10.361551 9.419093 8.690507 41 H 7.539756 8.301460 8.139036 7.209064 6.357157 42 H 4.020324 4.982790 5.099826 4.201007 2.958653 43 H 4.430231 5.672881 6.163316 5.504174 4.199634 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 3.793387 2.424899 0.000000 24 C 3.527947 2.221565 1.399189 0.000000 25 C 4.805209 3.602653 2.549929 1.471305 0.000000 26 C 6.019478 4.724524 3.012314 2.505193 1.401619 27 C 7.217862 5.981534 4.395599 3.773529 2.419524 28 C 7.412153 6.325221 5.207190 4.260328 2.789189 29 C 6.473647 5.547472 4.965324 3.757274 2.420935 30 C 5.108781 4.164534 3.791861 2.480278 1.402394 31 C 8.791667 7.738703 6.610419 5.689243 4.218117 32 H 6.598616 7.817127 9.867743 10.015404 11.355321 33 H 4.635356 5.273650 6.623308 7.217971 8.662242 34 H 3.918924 4.683184 6.373893 6.699296 8.074287 35 H 5.989667 7.043657 9.142986 8.859226 9.882446 36 H 1.085573 2.089925 4.457887 3.865749 4.921644 37 H 4.838300 3.486430 1.080641 2.235816 2.940205 38 H 6.199786 4.837986 2.707239 2.742931 2.167272 39 H 8.150552 6.868507 5.048289 4.648369 3.402418 40 H 6.956063 6.189896 5.910389 4.625165 3.404412 41 H 4.483410 3.779512 4.068455 2.672472 2.149971 42 H 2.687879 3.888301 6.089368 5.891891 7.081244 43 H 2.769329 3.495757 5.218677 5.388150 6.699379 26 27 28 29 30 26 C 0.000000 27 C 1.384620 0.000000 28 C 2.408129 1.401708 0.000000 29 C 2.794584 2.432559 1.401747 0.000000 30 C 2.420013 2.792178 2.406329 1.383886 0.000000 31 C 3.712950 2.448401 1.428929 2.449752 3.712369 32 H 12.488152 13.735837 13.953191 12.957278 11.631573 33 H 9.507194 10.857642 11.417521 10.734341 9.367469 34 H 9.094860 10.376551 10.741179 9.901943 8.552439 35 H 11.143544 12.161304 12.052464 10.903666 9.763157 36 H 6.245249 7.317420 7.306613 6.220463 4.922532 37 H 2.881645 4.212604 5.259307 5.302882 4.315409 38 H 1.083471 2.127562 3.383090 3.877935 3.409791 39 H 2.145327 1.083438 2.159712 3.413838 3.875602 40 H 3.878273 3.414119 2.160027 1.083703 2.145862 41 H 3.398375 3.875441 3.392194 2.143546 1.083329 42 H 8.273115 9.422117 9.537285 8.531206 7.248517 43 H 7.693307 8.943454 9.310052 8.515822 7.195070 31 32 33 34 35 31 C 0.000000 32 H 15.310857 0.000000 33 H 12.834926 4.171791 0.000000 34 H 12.129000 5.028580 3.723563 0.000000 35 H 13.254964 6.168183 7.350938 4.269276 0.000000 36 H 8.623697 6.777088 5.410574 4.544119 5.795733 37 H 6.589420 10.709172 7.235354 7.129358 10.073277 38 H 4.573953 12.486990 9.232570 9.017019 11.438536 39 H 2.672417 14.617717 11.570589 11.196540 13.136505 40 H 2.674795 13.299571 11.365435 10.407091 11.007839 41 H 4.590227 10.888256 8.945392 7.984479 8.887666 42 H 10.858826 4.597043 3.826974 4.465841 6.138660 43 H 10.682998 5.138322 2.757528 4.461257 7.246085 36 37 38 39 40 36 H 0.000000 37 H 5.535228 0.000000 38 H 6.597331 2.211889 0.000000 39 H 8.315843 4.653551 2.448814 0.000000 40 H 6.546259 6.327081 4.961591 4.308684 0.000000 41 H 4.119685 4.800740 4.303404 4.958875 2.475457 42 H 2.655278 7.062844 8.438288 10.348160 8.875067 43 H 3.307012 6.046446 7.644059 9.756715 9.054484 41 42 43 41 H 0.000000 42 H 6.522983 0.000000 43 H 6.697733 1.779478 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): 0.3203824 0.0586137 0.0552683 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 2805.9510085825 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-48628.chk" B after Tr= 0.000622 0.010615 -0.005198 Rot= 1.000000 -0.000420 0.000205 -0.000194 Ang= -0.06 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= 37616043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2201 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3404. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2927 572. Error on total polarization charges = 0.00606 SCF Done: E(RPBE1PBE) = -1753.08789819 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 0.001040211 -0.000410553 -0.002313752 2 9 -0.000015949 0.001227946 0.001622052 3 9 0.002704436 0.002782930 -0.002485321 4 8 0.006066305 0.001387777 0.000873994 5 1 -0.006177227 0.000319214 -0.000581874 6 7 0.000032935 -0.002558746 0.000918387 7 7 -0.000291624 0.003793573 0.001671858 8 7 0.000986011 0.003074479 -0.001317838 9 7 -0.000431362 -0.001459091 0.001100580 10 7 0.000208335 -0.000275232 -0.000757958 11 6 -0.001474610 -0.003878753 0.006586401 12 6 0.001517836 0.000651780 -0.005858521 13 6 -0.001231059 -0.000480770 -0.003356295 14 6 -0.001240712 0.002759830 -0.000283053 15 6 0.000317528 0.000714811 0.000576837 16 6 -0.000377807 0.000143303 0.000795716 17 6 -0.000043869 0.000669240 -0.002242899 18 6 0.001256663 -0.001294062 -0.000198005 19 6 -0.001268124 -0.001775065 -0.000453984 20 6 -0.000750936 -0.001337604 -0.000144838 21 6 -0.000427552 -0.002468033 0.003526312 22 6 0.000976822 0.001050985 -0.001615291 23 6 -0.001266140 0.000887125 0.001743155 24 6 0.000231502 -0.000193799 0.000643573 25 6 0.000197212 -0.000404474 -0.000455597 26 6 -0.000231640 0.002028389 -0.000346190 27 6 0.000082430 0.001569216 -0.001073298 28 6 -0.000237654 0.000212950 0.000870668 29 6 0.000135130 -0.002253590 0.000366367 30 6 0.000286175 -0.001336673 -0.000352687 31 6 -0.000439360 0.000510545 0.001688990 32 1 -0.000070226 -0.000034549 -0.000009032 33 1 -0.000073162 -0.000938714 -0.000450955 34 1 0.000494267 -0.000645166 -0.000128408 35 1 -0.000309415 0.000109570 -0.000140131 36 1 -0.000779618 -0.001908520 0.000474905 37 1 -0.000285180 -0.000164538 0.000623808 38 1 0.000258137 -0.000845399 -0.000437938 39 1 -0.000203318 0.000057967 0.000915003 40 1 -0.000190901 0.000450892 0.000578216 41 1 0.000256582 -0.000078041 -0.000900133 42 1 -0.000119973 0.001186214 -0.000425912 43 1 0.000888899 -0.000847363 0.000753087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006586401 RMS 0.001651279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007549545 RMS 0.001609039 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= 1.04D-03 DEPred=-4.15D-04 R=-2.51D+00 Trust test=-2.51D+00 RLast= 3.11D-01 DXMaxT set to 2.00D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00930 0.01131 0.01147 0.01196 Eigenvalues --- 0.01443 0.01550 0.01560 0.01600 0.01692 Eigenvalues --- 0.01694 0.01717 0.01796 0.01833 0.01957 Eigenvalues --- 0.02042 0.02077 0.02078 0.02107 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02181 0.02201 Eigenvalues --- 0.02212 0.02215 0.02222 0.02256 0.02258 Eigenvalues --- 0.02275 0.02325 0.02456 0.02464 0.02523 Eigenvalues --- 0.02560 0.03303 0.04391 0.05517 0.06585 Eigenvalues --- 0.06864 0.07656 0.09367 0.12706 0.14008 Eigenvalues --- 0.15978 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16087 Eigenvalues --- 0.16630 0.17632 0.20014 0.22002 0.22074 Eigenvalues --- 0.22171 0.22975 0.23460 0.23608 0.23655 Eigenvalues --- 0.23760 0.24098 0.24665 0.24967 0.24973 Eigenvalues --- 0.24983 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26029 0.26424 0.27712 0.28132 0.30749 Eigenvalues --- 0.34346 0.34557 0.34952 0.34979 0.35305 Eigenvalues --- 0.35356 0.35364 0.35381 0.35441 0.35519 Eigenvalues --- 0.35605 0.35783 0.35795 0.35872 0.36218 Eigenvalues --- 0.39842 0.41020 0.41682 0.42468 0.42665 Eigenvalues --- 0.42930 0.44095 0.44523 0.45496 0.45631 Eigenvalues --- 0.46128 0.46715 0.46768 0.46958 0.47632 Eigenvalues --- 0.48289 0.48848 0.51690 0.51877 0.52349 Eigenvalues --- 0.54080 0.54100 0.54545 0.55948 0.57338 Eigenvalues --- 0.59665 0.63134 1.26746 RFO step: Lambda=-1.89686926D-04 EMin= 2.30521359D-03 Quartic linear search produced a step of -0.76445. Iteration 1 RMS(Cart)= 0.05945285 RMS(Int)= 0.00161545 Iteration 2 RMS(Cart)= 0.00257115 RMS(Int)= 0.00001361 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00001339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34490 0.00055 0.00601 -0.00242 0.00359 3.34848 R2 3.18809 0.00281 0.01142 -0.00204 0.00938 3.19747 R3 2.54073 -0.00173 -0.00603 0.00154 -0.00450 2.53623 R4 2.57797 0.00139 -0.00791 0.00383 -0.00408 2.57390 R5 1.81482 0.00600 0.00892 0.00004 0.00896 1.82378 R6 2.66010 -0.00169 0.00431 -0.00377 0.00054 2.66063 R7 2.56885 -0.00063 -0.00087 -0.00026 -0.00112 2.56773 R8 2.49804 -0.00521 -0.00562 -0.00112 -0.00674 2.49130 R9 2.55369 -0.00311 -0.00038 -0.00219 -0.00258 2.55111 R10 2.49440 -0.00018 -0.00095 0.00025 -0.00069 2.49371 R11 2.54068 0.00327 0.00463 0.00050 0.00513 2.54581 R12 2.72352 -0.00134 -0.00364 0.00039 -0.00326 2.72026 R13 2.52936 0.00093 -0.00246 0.00167 -0.00079 2.52857 R14 2.53568 0.00017 0.00299 -0.00115 0.00184 2.53752 R15 2.19618 -0.00083 -0.00053 -0.00002 -0.00055 2.19563 R16 2.04305 -0.00002 0.00065 -0.00039 0.00025 2.04331 R17 2.03971 0.00056 0.00154 -0.00012 0.00142 2.04113 R18 2.92215 0.00045 -0.00126 0.00181 0.00055 2.92270 R19 2.05459 0.00105 0.00185 -0.00047 0.00138 2.05596 R20 2.06199 0.00143 0.00314 0.00029 0.00342 2.06541 R21 2.96735 0.00095 -0.00056 0.00118 0.00062 2.96797 R22 2.78291 0.00228 0.00143 0.00037 0.00181 2.78471 R23 2.63960 0.00078 0.00116 0.00068 0.00185 2.64145 R24 2.63800 0.00115 -0.00037 0.00067 0.00029 2.63829 R25 2.62043 0.00020 0.00083 -0.00042 0.00042 2.62086 R26 2.04593 0.00067 0.00127 -0.00007 0.00120 2.04713 R27 2.64523 -0.00270 -0.00000 -0.00250 -0.00250 2.64273 R28 2.60384 -0.00123 -0.00841 0.00263 -0.00579 2.59805 R29 2.05699 0.00034 0.00029 0.00021 0.00051 2.05749 R30 2.58001 0.00036 -0.00341 0.00165 -0.00178 2.57823 R31 2.61627 0.00046 0.00293 -0.00089 0.00204 2.61831 R32 2.05143 -0.00186 -0.00078 -0.00061 -0.00139 2.05004 R33 2.64408 -0.00077 -0.00593 0.00191 -0.00402 2.64006 R34 2.04212 0.00053 0.00097 0.00015 0.00111 2.04323 R35 2.78036 -0.00006 -0.00017 0.00002 -0.00015 2.78021 R36 2.64868 -0.00069 -0.00101 -0.00016 -0.00117 2.64751 R37 2.65014 -0.00143 -0.00123 -0.00076 -0.00199 2.64815 R38 2.61655 0.00117 0.00054 0.00078 0.00133 2.61788 R39 2.04746 0.00092 0.00226 0.00002 0.00227 2.04974 R40 2.64884 -0.00108 -0.00083 -0.00063 -0.00146 2.64739 R41 2.04740 0.00069 0.00165 0.00003 0.00168 2.04908 R42 2.64892 -0.00066 -0.00081 -0.00024 -0.00105 2.64787 R43 2.70028 0.00098 0.00091 0.00058 0.00149 2.70177 R44 2.61517 0.00142 0.00113 0.00074 0.00187 2.61703 R45 2.04790 0.00055 0.00152 -0.00007 0.00145 2.04935 R46 2.04720 0.00067 0.00127 0.00019 0.00147 2.04866 A1 1.55420 0.00032 -0.00092 0.00098 0.00003 1.55423 A2 1.91604 -0.00281 -0.01441 0.00016 -0.01424 1.90179 A3 1.79408 -0.00301 -0.00374 -0.00484 -0.00858 1.78550 A4 1.79342 -0.00427 -0.00471 -0.00550 -0.01021 1.78321 A5 1.91414 0.00131 -0.00018 0.00276 0.00258 1.91672 A6 2.11581 -0.00216 -0.00507 -0.00131 -0.00637 2.10944 A7 2.25238 0.00085 0.00506 -0.00132 0.00375 2.25613 A8 1.95409 0.00150 0.00338 0.00064 0.00400 1.95809 A9 2.00055 0.00492 0.00647 0.00641 0.01288 2.01343 A10 2.15678 -0.00249 -0.00385 -0.00298 -0.00683 2.14996 A11 2.12583 -0.00243 -0.00262 -0.00344 -0.00606 2.11976 A12 1.92257 0.00105 0.00216 0.00118 0.00333 1.92590 A13 2.22202 -0.00140 -0.00397 -0.00158 -0.00555 2.21647 A14 2.13859 0.00035 0.00182 0.00040 0.00222 2.14081 A15 1.95305 0.00219 0.00581 0.00071 0.00652 1.95957 A16 1.88326 -0.00096 -0.00462 -0.00096 -0.00558 1.87768 A17 1.90999 -0.00060 0.00162 -0.00147 0.00014 1.91013 A18 1.92286 -0.00083 -0.00200 -0.00011 -0.00211 1.92075 A19 1.88266 -0.00027 -0.00145 0.00117 -0.00028 1.88238 A20 1.91194 0.00048 0.00066 0.00066 0.00131 1.91326 A21 1.83816 0.00264 -0.00093 -0.00091 -0.00181 1.83635 A22 1.95647 -0.00211 -0.00831 -0.00057 -0.00885 1.94761 A23 1.97118 -0.00408 -0.00906 -0.00730 -0.01633 1.95484 A24 1.92819 -0.00279 -0.00182 0.00388 0.00202 1.93021 A25 1.93861 0.00061 0.01114 0.00096 0.01204 1.95064 A26 1.83352 0.00547 0.00889 0.00410 0.01293 1.84644 A27 2.09371 -0.00623 -0.00214 -0.00331 -0.00545 2.08826 A28 2.11883 0.00755 -0.00131 0.00641 0.00510 2.12394 A29 2.06943 -0.00136 0.00285 -0.00303 -0.00016 2.06927 A30 2.07705 0.00140 0.00510 -0.00001 0.00515 2.08220 A31 2.13189 -0.00094 -0.00167 0.00113 -0.00053 2.13136 A32 2.07287 -0.00045 -0.00422 -0.00092 -0.00513 2.06774 A33 2.06433 0.00077 0.00378 -0.00036 0.00339 2.06773 A34 2.09240 -0.00048 -0.00032 -0.00075 -0.00109 2.09131 A35 2.12533 -0.00032 -0.00397 0.00087 -0.00309 2.12225 A36 2.05912 -0.00034 -0.01028 0.00359 -0.00668 2.05243 A37 2.07213 0.00014 0.00544 -0.00221 0.00323 2.07536 A38 2.15016 0.00021 0.00427 -0.00140 0.00288 2.15304 A39 2.11008 0.00208 0.02402 -0.00747 0.01653 2.12661 A40 2.05966 0.00378 0.00855 -0.00006 0.00847 2.06813 A41 2.10294 -0.00235 0.00929 -0.00636 0.00291 2.10585 A42 2.12025 -0.00149 -0.01840 0.00624 -0.01220 2.10805 A43 2.23435 -0.00300 -0.00108 -0.00423 -0.00531 2.22904 A44 2.04089 0.00240 0.00314 0.00164 0.00477 2.04567 A45 2.00794 0.00060 -0.00210 0.00259 0.00048 2.00843 A46 1.96949 -0.00126 -0.00228 -0.00056 -0.00285 1.96663 A47 2.19056 -0.00052 -0.00054 -0.00153 -0.00206 2.18850 A48 2.12133 0.00180 0.00321 0.00219 0.00541 2.12673 A49 1.94689 -0.00028 -0.00119 0.00016 -0.00107 1.94582 A50 2.09730 0.00061 0.00281 0.00006 0.00287 2.10016 A51 2.23889 -0.00032 -0.00161 -0.00009 -0.00170 2.23718 A52 2.00002 -0.00027 0.00102 -0.00111 -0.00011 1.99991 A53 2.09609 -0.00043 -0.00365 0.00110 -0.00255 2.09354 A54 2.18704 0.00070 0.00262 -0.00002 0.00260 2.18964 A55 2.11822 0.00154 0.00417 0.00065 0.00482 2.12304 A56 2.08240 -0.00061 -0.00089 -0.00054 -0.00142 2.08098 A57 2.08257 -0.00093 -0.00328 -0.00012 -0.00340 2.07917 A58 2.10385 0.00060 0.00210 0.00006 0.00216 2.10600 A59 2.10967 -0.00066 -0.00319 0.00003 -0.00316 2.10651 A60 2.06965 0.00006 0.00108 -0.00008 0.00099 2.07064 A61 2.08736 0.00066 0.00236 0.00004 0.00240 2.08976 A62 2.09874 0.00033 0.00178 0.00030 0.00208 2.10082 A63 2.09709 -0.00099 -0.00414 -0.00034 -0.00448 2.09261 A64 2.10112 -0.00155 -0.00541 -0.00016 -0.00557 2.09555 A65 2.09011 0.00064 0.00215 0.00016 0.00231 2.09242 A66 2.09196 0.00091 0.00326 -0.00000 0.00325 2.09522 A67 2.08565 0.00108 0.00391 0.00012 0.00403 2.08967 A68 2.09718 -0.00107 -0.00451 -0.00025 -0.00476 2.09242 A69 2.10035 -0.00001 0.00060 0.00014 0.00074 2.10109 A70 2.10583 0.00014 0.00032 0.00006 0.00038 2.10621 A71 2.08032 -0.00074 -0.00377 -0.00007 -0.00384 2.07648 A72 2.09703 0.00060 0.00345 0.00001 0.00346 2.10049 A73 3.14050 0.00003 0.00074 -0.00285 -0.00211 3.13839 A74 3.14143 -0.00000 0.00006 -0.00044 -0.00037 3.14105 D1 -0.01168 0.00030 0.00229 0.00946 0.01174 0.00006 D2 3.06572 0.00067 0.01003 0.01134 0.02135 3.08707 D3 0.00695 -0.00036 -0.00343 -0.01083 -0.01427 -0.00732 D4 3.13358 -0.00013 -0.00314 -0.00233 -0.00546 3.12812 D5 -2.89832 0.00127 0.00020 -0.00157 -0.00134 -2.89966 D6 -0.80082 -0.00162 -0.00710 0.00225 -0.00487 -0.80569 D7 1.26632 0.00113 -0.00763 0.00209 -0.00554 1.26078 D8 0.00150 0.00010 0.00028 0.00272 0.00301 0.00451 D9 3.13607 0.00006 0.00055 0.00082 0.00137 3.13744 D10 -0.00469 -0.00004 -0.00069 -0.00102 -0.00170 -0.00639 D11 3.14036 -0.00015 -0.00346 -0.00079 -0.00425 3.13611 D12 -0.00507 0.00009 -0.00065 0.00238 0.00171 -0.00335 D13 -3.10610 0.00004 0.00340 -0.00075 0.00266 -3.10343 D14 0.00220 -0.00011 0.00024 -0.00320 -0.00297 -0.00077 D15 -3.13251 -0.00007 -0.00002 -0.00133 -0.00135 -3.13386 D16 0.00644 -0.00001 0.00091 -0.00084 0.00007 0.00651 D17 -3.13842 0.00009 0.00353 -0.00106 0.00247 -3.13595 D18 3.10336 -0.00005 -0.00391 0.00261 -0.00129 3.10207 D19 -0.04150 0.00006 -0.00130 0.00240 0.00111 -0.04039 D20 1.78921 -0.00034 -0.00599 0.00215 -0.00384 1.78537 D21 -0.32896 -0.00002 -0.00402 0.00249 -0.00153 -0.33049 D22 -2.40819 0.00031 -0.00302 0.00308 0.00006 -2.40814 D23 -1.30319 -0.00038 -0.00085 -0.00174 -0.00258 -1.30577 D24 2.86183 -0.00006 0.00113 -0.00140 -0.00027 2.86156 D25 0.78259 0.00026 0.00213 -0.00081 0.00132 0.78391 D26 0.01319 -0.00012 -0.00040 -0.00523 -0.00564 0.00755 D27 -3.06709 -0.00039 -0.00767 -0.00688 -0.01457 -3.08166 D28 -0.00795 -0.00016 -0.00232 -0.00324 -0.00557 -0.01351 D29 -3.14133 -0.00003 -0.00100 0.00126 0.00025 -3.14109 D30 1.13392 0.00045 0.00372 0.01017 0.01389 1.14781 D31 -0.98213 0.00291 0.01520 0.00928 0.02448 -0.95765 D32 -3.00964 -0.00249 -0.00152 0.00127 -0.00026 -3.00990 D33 -3.05411 0.00011 0.00034 0.00935 0.00970 -3.04442 D34 1.11302 0.00257 0.01182 0.00846 0.02029 1.13331 D35 -0.91449 -0.00283 -0.00490 0.00046 -0.00446 -0.91894 D36 -0.96787 0.00004 -0.00089 0.01079 0.00990 -0.95797 D37 -3.08392 0.00250 0.01058 0.00990 0.02049 -3.06343 D38 1.17176 -0.00290 -0.00614 0.00190 -0.00425 1.16751 D39 -0.12763 0.00105 0.08323 -0.01834 0.06489 -0.06274 D40 3.06767 0.00196 0.09477 -0.01970 0.07509 -3.14042 D41 1.91664 0.00121 0.07577 -0.01732 0.05841 1.97505 D42 -1.17125 0.00213 0.08731 -0.01868 0.06862 -1.10263 D43 -2.27458 0.00369 0.09339 -0.01175 0.08164 -2.19294 D44 0.92072 0.00460 0.10493 -0.01311 0.09184 1.01256 D45 0.10725 0.00075 0.00404 -0.01040 -0.00635 0.10090 D46 -3.03420 0.00097 0.01320 -0.00835 0.00486 -3.02934 D47 -1.95345 -0.00032 0.00368 -0.00506 -0.00136 -1.95481 D48 1.18829 -0.00010 0.01285 -0.00301 0.00985 1.19814 D49 2.24472 -0.00057 -0.00561 -0.01263 -0.01826 2.22646 D50 -0.89673 -0.00035 0.00356 -0.01058 -0.00704 -0.90378 D51 -3.11167 0.00002 0.00633 0.00042 0.00676 -3.10491 D52 -0.02719 0.00024 -0.00780 0.00460 -0.00320 -0.03040 D53 -0.02228 -0.00059 -0.00504 0.00204 -0.00296 -0.02523 D54 3.06220 -0.00037 -0.01917 0.00622 -0.01292 3.04928 D55 0.05125 0.00222 0.01153 0.00598 0.01753 0.06877 D56 -3.11821 -0.00062 -0.00466 -0.00125 -0.00590 -3.12412 D57 -3.03737 0.00327 0.02310 0.00465 0.02778 -3.00958 D58 0.07636 0.00043 0.00692 -0.00258 0.00435 0.08072 D59 3.12752 0.00079 0.00898 0.00524 0.01422 -3.14145 D60 -0.06499 0.00017 -0.00118 -0.00010 -0.00127 -0.06626 D61 0.04109 0.00060 0.02253 0.00114 0.02368 0.06477 D62 3.13177 -0.00003 0.01238 -0.00420 0.00819 3.13996 D63 -3.09498 -0.00034 -0.00644 -0.00623 -0.01266 -3.10764 D64 0.10863 -0.00038 0.00239 -0.00596 -0.00357 0.10506 D65 0.09833 0.00026 0.00373 -0.00082 0.00290 0.10123 D66 -2.98125 0.00022 0.01255 -0.00055 0.01200 -2.96925 D67 -0.04379 -0.00037 -0.00148 0.00018 -0.00129 -0.04509 D68 3.03281 -0.00034 -0.01072 -0.00012 -0.01083 3.02197 D69 3.07023 -0.00286 -0.02057 -0.00586 -0.02637 3.04386 D70 -0.04281 -0.00005 -0.00394 0.00145 -0.00251 -0.04532 D71 0.08429 -0.00014 -0.00157 -0.00079 -0.00235 0.08194 D72 -3.12673 0.00015 0.00663 0.00114 0.00778 -3.11895 D73 -3.05744 -0.00035 -0.01055 -0.00280 -0.01336 -3.07080 D74 0.01472 -0.00007 -0.00236 -0.00087 -0.00323 0.01149 D75 -0.00111 0.00038 0.00406 0.01058 0.01464 0.01353 D76 3.13178 0.00023 0.00262 0.00581 0.00842 3.14021 D77 -3.12622 0.00011 0.00369 0.00122 0.00492 -3.12130 D78 0.00667 -0.00004 0.00225 -0.00355 -0.00130 0.00537 D79 -3.05033 -0.00008 0.00197 -0.00468 -0.00271 -3.05304 D80 0.09076 -0.00009 0.00174 -0.00455 -0.00281 0.08796 D81 0.10041 0.00007 0.00345 0.00035 0.00380 0.10421 D82 -3.04169 0.00006 0.00323 0.00047 0.00370 -3.03798 D83 -3.13899 -0.00000 0.00054 -0.00015 0.00039 -3.13860 D84 0.00934 0.00003 0.00186 -0.00039 0.00148 0.01082 D85 0.00311 0.00001 0.00076 -0.00027 0.00049 0.00359 D86 -3.13175 0.00003 0.00209 -0.00051 0.00158 -3.13018 D87 3.13993 -0.00002 -0.00089 -0.00004 -0.00093 3.13900 D88 -0.00063 -0.00002 -0.00115 0.00016 -0.00099 -0.00162 D89 -0.00215 -0.00003 -0.00110 0.00008 -0.00102 -0.00317 D90 3.14047 -0.00002 -0.00136 0.00028 -0.00108 3.13939 D91 -0.00178 0.00001 0.00011 0.00020 0.00031 -0.00147 D92 -3.14074 0.00002 0.00043 0.00005 0.00047 -3.14027 D93 3.13324 -0.00002 -0.00121 0.00043 -0.00078 3.13246 D94 -0.00573 -0.00001 -0.00089 0.00028 -0.00061 -0.00634 D95 -0.00052 -0.00002 -0.00065 0.00006 -0.00059 -0.00112 D96 -3.14132 -0.00000 -0.00018 0.00010 -0.00008 -3.14141 D97 3.13844 -0.00002 -0.00096 0.00021 -0.00075 3.13770 D98 -0.00235 -0.00000 -0.00049 0.00025 -0.00024 -0.00259 D99 0.00147 -0.00000 0.00031 -0.00024 0.00006 0.00153 D100 -3.14133 0.00001 0.00050 -0.00005 0.00045 -3.14088 D101 -3.14092 -0.00002 -0.00016 -0.00028 -0.00044 -3.14137 D102 -0.00053 -0.00000 0.00003 -0.00009 -0.00006 -0.00059 D103 -0.00011 0.00002 0.00057 0.00017 0.00075 0.00064 D104 3.14044 0.00002 0.00083 -0.00003 0.00081 3.14125 D105 -3.14050 0.00001 0.00039 -0.00002 0.00036 -3.14013 D106 0.00006 0.00001 0.00065 -0.00022 0.00042 0.00048 Item Value Threshold Converged? Maximum Force 0.007550 0.000002 NO RMS Force 0.001609 0.000001 NO Maximum Displacement 0.366842 0.000006 NO RMS Displacement 0.059838 0.000004 NO Predicted change in Energy=-2.826222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182716 5.354450 7.719668 2 9 0 -0.310306 7.405148 1.456119 3 9 0 2.961228 10.179073 4.805848 4 8 0 2.729334 5.933336 5.052723 5 1 0 1.781069 5.755427 5.029030 6 7 0 5.124363 6.092075 1.606275 7 7 0 4.912584 8.151061 2.522472 8 7 0 4.746249 7.193110 3.459030 9 7 0 1.891533 7.722077 8.753175 10 7 0 -0.104287 9.155453 15.946030 11 6 0 5.135292 7.439784 1.433497 12 6 0 4.870928 5.976135 2.894820 13 6 0 4.428623 7.538202 4.819979 14 6 0 2.931884 7.323565 5.145182 15 6 0 2.027661 8.108197 4.128590 16 6 0 1.220810 7.401320 3.232405 17 6 0 0.458504 8.100528 2.308562 18 6 0 0.416186 9.498343 2.301477 19 6 0 1.252462 10.165203 3.165244 20 6 0 2.060830 9.501177 4.041053 21 6 0 2.582174 7.845013 6.478341 22 6 0 2.210847 7.122159 7.600548 23 6 0 1.734277 5.499189 9.344758 24 6 0 1.634171 6.838149 9.730692 25 6 0 1.263887 7.314148 11.072636 26 6 0 1.090176 6.428855 12.144497 27 6 0 0.737891 6.898882 13.399122 28 6 0 0.554850 8.273196 13.600076 29 6 0 0.729077 9.167635 12.535670 30 6 0 1.080809 8.687095 11.285373 31 6 0 0.191479 8.761864 14.893617 32 1 0 5.320199 7.912558 0.478802 33 1 0 4.770409 5.059689 3.457566 34 1 0 1.215344 6.318761 3.192892 35 1 0 -0.315462 9.999585 1.669905 36 1 0 2.603750 8.921463 6.611228 37 1 0 1.558532 4.616132 9.943409 38 1 0 1.235752 5.362329 12.010903 39 1 0 0.605894 6.209500 14.225614 40 1 0 0.587287 10.230976 12.694647 41 1 0 1.217886 9.370089 10.454704 42 1 0 4.695799 8.582825 4.965088 43 1 0 5.012311 6.912239 5.499727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046458 0.000000 3 F 5.689764 5.442268 0.000000 4 O 2.783253 4.933680 4.259226 0.000000 5 H 2.749843 4.456581 4.583801 0.965101 0.000000 6 N 6.824292 5.593061 5.623165 4.199925 4.796478 7 N 6.502619 5.382571 3.624145 4.010867 4.672075 8 N 5.301453 5.442918 3.730441 2.862662 3.650222 9 N 2.599727 7.628602 4.771003 4.194621 4.212976 10 N 9.346177 14.596695 11.599519 11.707928 11.588599 11 C 7.251363 5.445755 4.858293 4.599654 5.197666 12 C 5.558070 5.563912 4.996366 3.040527 3.761754 13 C 4.268614 5.812977 3.021200 2.348904 3.198677 14 C 3.326657 4.911989 2.875750 1.407946 1.948569 15 C 4.528024 3.619733 2.370391 2.465032 2.531230 16 C 5.024985 2.345105 3.636027 2.782837 2.500143 17 C 6.308242 1.342118 4.101270 4.169389 3.827482 18 C 7.046224 2.371473 3.634901 5.062537 4.828237 19 C 6.689656 3.602951 2.368893 4.863376 4.816560 20 C 5.544584 4.086258 1.362047 3.768271 3.883943 21 C 2.811291 5.812283 2.896335 2.389257 2.666203 22 C 1.771941 6.647578 4.209293 2.858941 2.943700 23 C 1.692029 8.369206 6.633885 4.427209 4.323581 24 C 2.558609 8.518863 6.097290 4.888912 4.826954 25 C 3.990872 9.744935 7.096577 6.347719 6.262768 26 C 4.682638 10.823858 8.451079 7.295590 7.180578 27 C 6.060444 11.999597 9.462940 8.634842 8.512000 28 C 6.763743 12.205641 9.314583 9.124723 9.016962 29 C 6.312473 11.266904 8.108986 8.393820 8.312610 30 C 5.003495 10.009636 6.909864 7.010474 6.944556 31 C 8.187859 13.515133 10.556661 10.549146 10.434344 32 H 8.295653 5.737177 5.424497 5.616997 6.154936 33 H 4.994852 5.943116 5.594559 2.733820 3.448145 34 H 4.728362 2.554256 4.533404 2.428927 2.002197 35 H 8.026071 2.603235 4.539059 6.103165 5.804484 36 H 3.758921 6.112780 2.229074 3.372478 3.633722 37 H 2.424818 9.127171 7.701195 5.198521 5.049618 38 H 4.394485 10.861255 8.836918 7.139545 7.014160 39 H 6.748689 12.858032 10.489857 9.419511 9.282477 40 H 7.146769 11.623058 8.238412 9.025357 8.956413 41 H 4.953450 9.336535 5.966847 6.578536 6.543767 42 H 4.932109 6.225823 2.362648 3.300676 4.061271 43 H 3.919369 6.702535 3.919262 2.523895 3.464202 6 7 8 9 10 6 N 0.000000 7 N 2.263557 0.000000 8 N 2.188139 1.349992 0.000000 9 N 8.011634 6.937755 6.037978 0.000000 10 N 15.567647 14.365573 13.538967 7.600988 0.000000 11 C 1.358783 1.319614 2.077255 8.011201 15.524507 12 C 1.318340 2.206962 1.347185 6.800399 14.324626 13 C 3.592107 2.426593 1.439499 4.684087 12.122367 14 C 4.341359 3.389178 2.480331 3.776077 11.368046 15 C 4.473967 3.302156 2.945575 4.642673 12.053789 16 C 4.426754 3.833447 3.538846 5.570607 12.902291 17 C 5.128093 4.459500 4.531196 6.612854 13.689781 18 C 5.852598 4.699106 5.040185 6.852458 13.658781 19 C 5.832013 4.226868 4.596323 6.132068 12.892201 20 C 5.189929 3.501628 3.588509 5.039639 12.105194 21 C 5.768236 4.601454 3.771529 2.380539 9.928316 22 C 6.743958 5.843362 4.856488 1.338062 8.896133 23 C 8.469257 7.979827 6.825183 2.305629 7.766941 24 C 8.873794 8.026840 7.010333 1.342796 6.857300 25 C 10.296055 9.333741 8.373082 2.437262 5.386303 26 C 11.289031 10.495721 9.454538 3.716942 4.828326 27 C 12.608065 11.717402 10.721890 4.857299 3.505441 28 C 13.018794 11.904540 11.026115 5.057954 2.591590 29 C 12.174945 10.899509 10.120366 4.212862 3.510726 30 C 10.805989 9.579053 8.770352 2.828526 4.831722 31 C 14.422711 13.255457 12.407929 6.455724 1.161878 32 H 2.150280 2.097528 3.119100 8.958643 16.437913 33 H 2.149043 3.232831 2.133558 6.589363 14.017833 34 H 4.224828 4.180475 3.647273 5.774364 13.131289 35 H 6.698088 5.610381 6.057902 7.760837 14.302619 36 H 6.277618 4.758378 4.184956 2.556114 9.722486 37 H 9.187022 8.877821 7.671345 3.342819 7.707260 38 H 11.131492 10.551135 9.423899 4.075690 5.627497 39 H 13.404405 12.620649 11.577105 5.821369 3.484656 40 H 12.675470 11.247550 10.574602 4.850859 3.493782 41 H 10.212768 8.834994 8.131914 2.462711 5.652333 42 H 4.203467 2.489938 2.049894 4.791075 11.997908 43 H 3.980477 3.226248 2.077046 4.580395 11.846384 11 12 13 14 15 11 C 0.000000 12 C 2.085095 0.000000 13 C 3.460828 2.518318 0.000000 14 C 4.317999 3.261838 1.546627 0.000000 15 C 4.167454 3.761919 2.562720 1.570581 0.000000 16 C 4.308215 3.932998 3.581787 2.567594 1.397796 17 C 4.803610 4.932162 4.731308 3.842876 2.403085 18 C 5.221208 5.709880 5.126857 4.375507 2.804943 19 C 5.050071 5.542085 4.441541 3.849094 2.400051 20 C 4.527803 4.651496 3.172766 2.592264 1.396123 21 C 5.668604 4.644644 2.500734 1.473608 2.428597 22 C 6.832700 5.525693 3.580948 2.566960 3.613907 23 C 8.827279 7.188028 5.647185 4.732763 5.839640 24 C 9.025699 7.612411 5.693341 4.790260 5.757725 25 C 10.388290 9.037572 7.011525 6.157680 7.030906 26 C 11.493931 10.002778 8.125543 7.292654 8.243411 27 C 12.759541 11.325803 9.361192 8.551110 9.437622 28 C 13.026921 11.768922 9.624782 8.833874 9.586732 29 C 12.068904 10.967524 8.710544 7.929204 8.572498 30 C 10.726326 9.597691 7.370830 6.556496 7.242320 31 C 14.400140 13.176823 10.996769 10.227928 10.940048 32 H 1.081272 3.128693 4.447569 5.275042 4.919353 33 H 3.145608 1.080121 2.848862 3.369473 4.155278 34 H 4.440513 3.683684 3.802580 2.787037 2.176573 35 H 6.026540 6.677365 6.203847 5.457462 3.887507 36 H 5.950880 5.256114 2.907257 2.193226 2.675214 37 H 9.653229 7.905959 6.559379 5.677964 6.799024 38 H 11.463147 9.833323 8.163225 7.339035 8.384376 39 H 13.625979 12.109165 10.239369 9.439577 10.371903 40 H 12.461484 11.510424 9.166094 8.422861 8.941935 41 H 10.022690 9.056240 6.739048 5.942817 6.501371 42 H 3.737892 3.333394 1.087969 2.174757 2.836188 43 H 4.102153 2.771610 1.092968 2.150132 3.495492 16 17 18 19 20 16 C 0.000000 17 C 1.386898 0.000000 18 C 2.431369 1.398474 0.000000 19 C 2.764881 2.372163 1.374828 0.000000 20 C 2.401863 2.744229 2.393948 1.364342 0.000000 21 C 3.547715 4.686398 4.987104 4.257703 2.992500 22 C 4.487625 5.659773 6.078422 5.463565 4.283952 23 C 6.422041 7.609376 8.205998 7.758236 6.652205 24 C 6.535729 7.619960 7.984570 7.370217 6.296487 25 C 7.840835 8.836064 9.078686 8.405683 7.406847 26 C 8.965943 9.996955 10.332525 9.726954 8.720501 27 C 10.190573 11.158966 11.402562 10.754808 9.802834 28 C 10.425559 11.293245 11.365674 10.627891 9.754529 29 C 9.482216 10.286188 10.244315 9.437900 8.604844 30 C 8.156170 9.017453 9.044901 8.255348 7.355498 31 C 11.785350 12.605248 12.615661 11.859587 11.037174 32 H 4.964744 5.198023 5.466827 5.370090 5.082994 33 H 4.258355 5.399948 6.324353 6.207066 5.235369 34 H 1.083293 2.128272 3.397502 3.846721 3.400294 35 H 3.398900 2.147865 1.088777 2.172983 3.393747 36 H 3.954719 4.877392 4.867461 3.904827 2.690099 37 H 7.273851 8.464158 9.140026 8.765238 7.678137 38 H 9.012199 10.111244 10.585427 10.065464 9.018278 39 H 11.074710 12.067056 12.370834 11.764244 10.801725 40 H 9.896582 10.603120 10.420365 9.552817 8.808440 41 H 7.485831 8.279376 8.193551 7.332778 6.470136 42 H 4.058781 5.024382 5.123289 4.195227 2.939434 43 H 4.444708 5.686187 6.167747 5.492545 4.188266 21 22 23 24 25 21 C 0.000000 22 C 1.385550 0.000000 23 C 3.799758 2.429694 0.000000 24 C 3.534157 2.225023 1.397061 0.000000 25 C 4.809080 3.604024 2.549688 1.471225 0.000000 26 C 6.028008 4.731178 3.019550 2.507969 1.401002 27 C 7.224524 5.986894 4.403384 3.776822 2.421085 28 C 7.417040 6.329419 5.214777 4.265727 2.794719 29 C 6.471053 5.543919 4.964861 3.756808 2.421136 30 C 5.105953 4.159800 3.788898 2.478274 1.401341 31 C 8.796187 7.743083 6.619299 5.695423 4.224433 32 H 6.595136 7.811023 9.863486 10.016917 11.359626 33 H 4.655263 5.288614 6.638545 7.235400 8.681450 34 H 3.871930 4.589543 6.227876 6.571758 7.942514 35 H 6.013280 7.059345 9.130080 8.875361 9.905417 36 H 1.084836 2.090603 4.465437 3.874446 4.927764 37 H 4.845638 3.492089 1.081231 2.233457 2.939602 38 H 6.211748 4.847581 2.715804 2.745204 2.165811 39 H 8.160933 6.877522 5.059699 4.653695 3.405065 40 H 6.950888 6.184701 5.909919 4.625178 3.405376 41 H 4.471979 3.766346 4.059865 2.666122 2.147289 42 H 2.702168 3.905661 6.120533 5.926925 7.119671 43 H 2.780884 3.507951 5.246568 5.414645 6.728264 26 27 28 29 30 26 C 0.000000 27 C 1.385321 0.000000 28 C 2.409747 1.400937 0.000000 29 C 2.790041 2.427522 1.401191 0.000000 30 C 2.416160 2.789844 2.409521 1.384874 0.000000 31 C 3.715946 2.450058 1.429715 2.452260 3.716978 32 H 12.497316 13.746263 13.964471 12.962318 11.634187 33 H 9.533178 10.884776 11.444128 10.752653 9.383271 34 H 8.953157 10.233847 10.609691 9.779572 8.432992 35 H 11.155403 12.177785 12.085812 10.947514 9.804562 36 H 6.254684 7.324463 7.311787 6.218843 4.921576 37 H 2.889655 4.222126 5.268084 5.303206 4.312983 38 H 1.084674 2.129792 3.385594 3.874591 3.406533 39 H 2.147951 1.084325 2.157023 3.409054 3.874150 40 H 3.874492 3.409078 2.157256 1.084468 2.147833 41 H 3.394491 3.873868 3.396492 2.147171 1.084105 42 H 8.317693 9.467503 9.581563 8.566831 7.281828 43 H 7.731091 8.981719 9.345416 8.540339 7.216683 31 32 33 34 35 31 C 0.000000 32 H 15.323577 0.000000 33 H 12.862969 4.161030 0.000000 34 H 11.996834 5.172650 3.780714 0.000000 35 H 13.291182 6.126588 7.311934 4.267473 0.000000 36 H 8.628007 6.782598 5.436294 4.515169 5.839591 37 H 6.600037 10.704922 7.251142 6.970381 10.047104 38 H 4.577924 12.497029 9.259857 8.869752 11.438822 39 H 2.670680 14.632154 11.602418 11.050082 13.147604 40 H 2.674028 13.304224 11.382634 10.294815 11.064061 41 H 4.596456 10.884484 8.953206 7.876834 8.939805 42 H 10.903974 4.578854 3.832842 4.514447 6.162644 43 H 10.719455 5.128852 2.767829 4.482260 7.251511 36 37 38 39 40 36 H 0.000000 37 H 5.543626 0.000000 38 H 6.610245 2.221604 0.000000 39 H 8.326166 4.667292 2.453440 0.000000 40 H 6.541325 6.327645 4.959006 4.303077 0.000000 41 H 4.110254 4.793492 4.299328 4.958187 2.481154 42 H 2.683491 7.096533 8.484517 10.397949 8.907432 43 H 3.327699 6.078405 7.685052 9.800584 9.075336 41 42 43 41 H 0.000000 42 H 6.546109 0.000000 43 H 6.707494 1.782380 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): 0.3184325 0.0583637 0.0553001 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 2805.0113868345 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.028252 -0.010030 0.005462 Rot= 0.999999 0.000116 -0.000076 -0.001171 Ang= 0.14 deg. B after Tr= 0.025919 -0.020021 0.010518 Rot= 0.999999 0.000535 -0.000266 -0.000904 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2343 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3206 997. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08906699 A.U. after 12 cycles NFock= 12 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 -0.000364895 -0.000205783 -0.000029975 2 9 0.000064042 0.000212097 0.000158038 3 9 0.000357413 -0.000546991 0.000611550 4 8 0.001148772 -0.000273359 -0.000390557 5 1 -0.001133892 0.000015354 -0.000305168 6 7 -0.000246441 0.000484290 0.000316039 7 7 -0.000251635 -0.000466080 -0.000227973 8 7 -0.000026392 0.000233725 0.000838436 9 7 -0.000186951 -0.000299897 0.000369216 10 7 0.000060601 0.000014762 -0.000198693 11 6 0.000363532 0.000064751 -0.000509786 12 6 0.000143500 -0.000043234 -0.000163070 13 6 -0.000304670 0.000003650 -0.000417416 14 6 -0.000108244 0.000458471 -0.000421353 15 6 0.000487639 0.000222182 0.000626366 16 6 -0.000299876 -0.000046881 0.000281106 17 6 -0.000140752 0.000107094 -0.000212698 18 6 0.000152529 -0.000361364 -0.000003088 19 6 -0.000255364 -0.000042808 -0.000025807 20 6 0.000200056 -0.000619456 -0.000414475 21 6 0.000005222 0.000356821 0.000322449 22 6 0.000450301 0.000244625 -0.000222714 23 6 0.000368761 0.000004328 0.000336973 24 6 -0.000324024 0.000247320 -0.000178022 25 6 0.000025494 -0.000140644 -0.000085746 26 6 -0.000046414 0.000365613 -0.000003282 27 6 0.000044413 0.000199521 -0.000264950 28 6 -0.000037183 0.000165655 0.000118086 29 6 0.000057256 -0.000416089 -0.000032167 30 6 0.000028552 -0.000098852 0.000014588 31 6 -0.000109069 -0.000069089 0.000369485 32 1 0.000036771 0.000050780 -0.000165604 33 1 -0.000057065 -0.000169624 0.000034195 34 1 0.000094656 -0.000085437 -0.000209180 35 1 -0.000050692 0.000035150 -0.000052232 36 1 -0.000093424 0.000237379 -0.000159067 37 1 -0.000024199 -0.000018075 0.000154005 38 1 0.000051636 -0.000164842 -0.000070828 39 1 -0.000031591 -0.000006912 0.000154639 40 1 -0.000034330 0.000096705 0.000096422 41 1 0.000041030 -0.000010032 -0.000142179 42 1 -0.000066055 0.000371595 -0.000114782 43 1 0.000010984 -0.000106418 0.000219220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148772 RMS 0.000289849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617819 RMS 0.000307599 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= -1.26D-04 DEPred=-2.83D-04 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.22D-01 DXMaxT set to 2.00D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00909 0.01135 0.01147 0.01196 Eigenvalues --- 0.01423 0.01537 0.01564 0.01652 0.01692 Eigenvalues --- 0.01700 0.01741 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 --- 0.02214 0.02215 0.02228 0.02256 0.02268 Eigenvalues --- 0.02288 0.02329 0.02461 0.02474 0.02523 Eigenvalues --- 0.02562 0.03269 0.04376 0.05500 0.06529 Eigenvalues --- 0.07168 0.07837 0.09445 0.12607 0.13238 Eigenvalues --- 0.15971 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16178 Eigenvalues --- 0.16405 0.17262 0.19877 0.22002 0.22140 Eigenvalues --- 0.22324 0.22983 0.23461 0.23618 0.23675 Eigenvalues --- 0.23871 0.24095 0.24677 0.24951 0.24968 Eigenvalues --- 0.24978 0.24998 0.24998 0.25000 0.25358 Eigenvalues --- 0.26287 0.26784 0.27839 0.28217 0.34342 Eigenvalues --- 0.34507 0.34896 0.34955 0.35020 0.35308 Eigenvalues --- 0.35365 0.35383 0.35445 0.35516 0.35602 Eigenvalues --- 0.35740 0.35795 0.35849 0.35966 0.37605 Eigenvalues --- 0.39890 0.41020 0.41703 0.42335 0.42452 Eigenvalues --- 0.43974 0.44250 0.44813 0.45497 0.45648 Eigenvalues --- 0.46549 0.46718 0.46750 0.47339 0.48204 Eigenvalues --- 0.48519 0.49207 0.51677 0.52278 0.52445 Eigenvalues --- 0.54077 0.54195 0.54814 0.55857 0.57529 Eigenvalues --- 0.59717 0.63510 1.26770 RFO step: Lambda=-5.28371215D-05 EMin= 2.31745335D-03 Quartic linear search produced a step of -0.22547. Iteration 1 RMS(Cart)= 0.01161764 RMS(Int)= 0.00002690 Iteration 2 RMS(Cart)= 0.00005191 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34848 0.00032 0.00096 -0.00080 0.00017 3.34865 R2 3.19747 0.00036 0.00126 -0.00113 0.00013 3.19760 R3 2.53623 -0.00025 -0.00077 0.00089 0.00012 2.53635 R4 2.57390 0.00031 -0.00141 0.00271 0.00129 2.57519 R5 1.82378 0.00112 0.00061 0.00071 0.00132 1.82510 R6 2.66063 0.00030 0.00115 -0.00161 -0.00047 2.66017 R7 2.56773 -0.00023 -0.00000 -0.00037 -0.00037 2.56736 R8 2.49130 0.00008 -0.00014 -0.00001 -0.00015 2.49115 R9 2.55111 0.00030 0.00047 -0.00059 -0.00013 2.55099 R10 2.49371 0.00006 -0.00012 0.00025 0.00013 2.49383 R11 2.54581 0.00010 0.00021 0.00000 0.00021 2.54602 R12 2.72026 -0.00016 -0.00034 0.00019 -0.00015 2.72011 R13 2.52857 0.00023 -0.00055 0.00122 0.00067 2.52924 R14 2.53752 -0.00027 0.00047 -0.00110 -0.00063 2.53688 R15 2.19563 -0.00019 -0.00003 -0.00007 -0.00010 2.19553 R16 2.04331 0.00017 0.00013 0.00010 0.00023 2.04354 R17 2.04113 0.00017 0.00013 0.00014 0.00028 2.04141 R18 2.92270 -0.00028 -0.00050 0.00028 -0.00021 2.92249 R19 2.05596 0.00032 0.00024 0.00021 0.00044 2.05641 R20 2.06541 0.00020 0.00015 0.00030 0.00045 2.06586 R21 2.96797 -0.00141 -0.00030 -0.00316 -0.00346 2.96451 R22 2.78471 0.00070 0.00002 0.00130 0.00132 2.78603 R23 2.64145 0.00013 -0.00007 0.00044 0.00036 2.64181 R24 2.63829 -0.00135 -0.00018 -0.00176 -0.00194 2.63635 R25 2.62086 0.00012 0.00015 -0.00004 0.00011 2.62097 R26 2.04713 0.00009 0.00010 0.00003 0.00013 2.04726 R27 2.64273 -0.00019 0.00056 -0.00136 -0.00080 2.64194 R28 2.59805 0.00007 -0.00117 0.00194 0.00077 2.59882 R29 2.05749 0.00008 -0.00003 0.00023 0.00020 2.05769 R30 2.57823 0.00008 -0.00061 0.00106 0.00045 2.57868 R31 2.61831 0.00037 0.00040 -0.00011 0.00030 2.61861 R32 2.05004 0.00021 0.00008 0.00029 0.00037 2.05041 R33 2.64006 -0.00008 -0.00084 0.00120 0.00036 2.64043 R34 2.04323 0.00010 0.00003 0.00019 0.00022 2.04345 R35 2.78021 -0.00007 -0.00002 -0.00012 -0.00013 2.78008 R36 2.64751 -0.00014 -0.00003 -0.00021 -0.00024 2.64727 R37 2.64815 -0.00015 0.00009 -0.00048 -0.00039 2.64776 R38 2.61788 0.00009 -0.00014 0.00044 0.00030 2.61818 R39 2.04974 0.00018 0.00015 0.00017 0.00033 2.05006 R40 2.64739 -0.00013 0.00008 -0.00042 -0.00033 2.64705 R41 2.04908 0.00013 0.00011 0.00013 0.00024 2.04931 R42 2.64787 -0.00009 -0.00000 -0.00019 -0.00019 2.64768 R43 2.70177 0.00015 -0.00007 0.00044 0.00038 2.70215 R44 2.61703 0.00014 -0.00009 0.00045 0.00037 2.61740 R45 2.04935 0.00011 0.00012 0.00007 0.00019 2.04954 R46 2.04866 0.00011 0.00005 0.00020 0.00024 2.04890 A1 1.55423 0.00012 -0.00028 0.00093 0.00065 1.55488 A2 1.90179 -0.00038 -0.00104 -0.00039 -0.00143 1.90037 A3 1.78550 0.00045 0.00083 -0.00080 0.00004 1.78553 A4 1.78321 0.00048 0.00091 -0.00076 0.00015 1.78336 A5 1.91672 -0.00038 -0.00063 0.00035 -0.00029 1.91643 A6 2.10944 0.00015 -0.00006 0.00014 0.00009 2.10952 A7 2.25613 0.00023 0.00065 -0.00047 0.00018 2.25632 A8 1.95809 0.00039 0.00009 0.00102 0.00111 1.95920 A9 2.01343 -0.00049 -0.00100 0.00097 -0.00003 2.01340 A10 2.14996 0.00022 0.00040 -0.00045 -0.00004 2.14991 A11 2.11976 0.00028 0.00059 -0.00050 0.00009 2.11986 A12 1.92590 -0.00006 -0.00012 0.00025 0.00013 1.92604 A13 2.21647 -0.00002 0.00008 -0.00059 -0.00051 2.21596 A14 2.14081 0.00008 0.00004 0.00034 0.00037 2.14119 A15 1.95957 0.00016 0.00024 0.00022 0.00046 1.96004 A16 1.87768 -0.00010 -0.00010 -0.00100 -0.00111 1.87658 A17 1.91013 0.00007 0.00044 0.00021 0.00066 1.91079 A18 1.92075 -0.00012 -0.00011 -0.00088 -0.00099 1.91976 A19 1.88238 -0.00010 -0.00036 0.00056 0.00019 1.88257 A20 1.91326 0.00010 -0.00010 0.00092 0.00082 1.91408 A21 1.83635 0.00011 0.00013 0.00144 0.00158 1.83793 A22 1.94761 -0.00007 -0.00046 0.00072 0.00027 1.94788 A23 1.95484 0.00058 0.00101 0.00293 0.00394 1.95879 A24 1.93021 -0.00019 -0.00099 -0.00088 -0.00188 1.92833 A25 1.95064 -0.00016 0.00057 -0.00162 -0.00106 1.94959 A26 1.84644 -0.00027 -0.00029 -0.00258 -0.00288 1.84356 A27 2.08826 0.00121 0.00060 0.00249 0.00308 2.09134 A28 2.12394 -0.00162 -0.00154 -0.00183 -0.00337 2.12057 A29 2.06927 0.00041 0.00088 -0.00060 0.00028 2.06955 A30 2.08220 -0.00034 0.00035 -0.00140 -0.00106 2.08114 A31 2.13136 0.00026 -0.00037 0.00163 0.00125 2.13261 A32 2.06774 0.00007 -0.00009 -0.00029 -0.00037 2.06737 A33 2.06773 0.00015 0.00035 -0.00018 0.00017 2.06789 A34 2.09131 -0.00010 0.00015 -0.00073 -0.00058 2.09073 A35 2.12225 -0.00005 -0.00047 0.00079 0.00032 2.12257 A36 2.05243 0.00007 -0.00152 0.00280 0.00128 2.05371 A37 2.07536 -0.00004 0.00087 -0.00168 -0.00080 2.07456 A38 2.15304 -0.00003 0.00061 -0.00119 -0.00058 2.15246 A39 2.12661 -0.00021 0.00336 -0.00595 -0.00259 2.12402 A40 2.06813 -0.00112 0.00061 -0.00373 -0.00312 2.06501 A41 2.10585 0.00100 0.00208 -0.00055 0.00153 2.10739 A42 2.10805 0.00012 -0.00268 0.00449 0.00181 2.10986 A43 2.22904 0.00118 0.00088 0.00186 0.00274 2.23178 A44 2.04567 -0.00074 -0.00015 -0.00215 -0.00230 2.04337 A45 2.00843 -0.00043 -0.00073 0.00027 -0.00046 2.00796 A46 1.96663 -0.00043 -0.00003 -0.00117 -0.00120 1.96543 A47 2.18850 0.00085 0.00031 0.00163 0.00194 2.19044 A48 2.12673 -0.00042 -0.00027 -0.00031 -0.00059 2.12615 A49 1.94582 -0.00010 -0.00011 -0.00016 -0.00027 1.94555 A50 2.10016 0.00017 0.00018 0.00044 0.00062 2.10078 A51 2.23718 -0.00007 -0.00009 -0.00030 -0.00039 2.23680 A52 1.99991 0.00002 0.00033 -0.00059 -0.00027 1.99964 A53 2.09354 -0.00009 -0.00050 0.00058 0.00008 2.09362 A54 2.18964 0.00008 0.00019 0.00003 0.00022 2.18986 A55 2.12304 0.00020 0.00014 0.00053 0.00067 2.12371 A56 2.08098 -0.00008 0.00006 -0.00038 -0.00033 2.08065 A57 2.07917 -0.00012 -0.00020 -0.00014 -0.00034 2.07882 A58 2.10600 0.00008 0.00013 0.00008 0.00021 2.10622 A59 2.10651 -0.00010 -0.00023 -0.00009 -0.00032 2.10619 A60 2.07064 0.00002 0.00009 0.00001 0.00010 2.07075 A61 2.08976 0.00011 0.00015 0.00015 0.00031 2.09007 A62 2.10082 0.00004 0.00006 0.00026 0.00032 2.10114 A63 2.09261 -0.00015 -0.00021 -0.00042 -0.00063 2.09198 A64 2.09555 -0.00024 -0.00034 -0.00033 -0.00067 2.09488 A65 2.09242 0.00006 0.00011 0.00009 0.00021 2.09263 A66 2.09522 0.00018 0.00023 0.00024 0.00046 2.09568 A67 2.08967 0.00016 0.00025 0.00025 0.00049 2.09017 A68 2.09242 -0.00017 -0.00026 -0.00038 -0.00064 2.09178 A69 2.10109 0.00000 0.00001 0.00014 0.00015 2.10124 A70 2.10621 0.00000 0.00001 -0.00001 0.00000 2.10622 A71 2.07648 -0.00010 -0.00025 -0.00018 -0.00043 2.07605 A72 2.10049 0.00010 0.00024 0.00019 0.00043 2.10092 A73 3.13839 0.00018 0.00070 0.00587 0.00657 3.14495 A74 3.14105 0.00002 0.00010 0.00063 0.00073 3.14179 D1 0.00006 -0.00020 -0.00197 -0.00387 -0.00584 -0.00578 D2 3.08707 -0.00013 -0.00186 -0.00091 -0.00277 3.08430 D3 -0.00732 0.00022 0.00221 0.00404 0.00625 -0.00107 D4 3.12812 0.00006 0.00031 0.00165 0.00196 3.13008 D5 -2.89966 0.00031 0.00036 0.00752 0.00789 -2.89177 D6 -0.80569 0.00010 -0.00100 0.00774 0.00675 -0.79894 D7 1.26078 0.00010 -0.00100 0.00691 0.00591 1.26668 D8 0.00451 -0.00012 -0.00060 -0.00209 -0.00269 0.00182 D9 3.13744 0.00000 -0.00015 0.00051 0.00036 3.13780 D10 -0.00639 0.00006 0.00018 0.00090 0.00108 -0.00531 D11 3.13611 0.00001 -0.00006 0.00001 -0.00006 3.13606 D12 -0.00335 -0.00009 -0.00058 -0.00162 -0.00220 -0.00555 D13 -3.10343 -0.00007 0.00040 -0.00217 -0.00176 -3.10519 D14 -0.00077 0.00013 0.00074 0.00234 0.00308 0.00231 D15 -3.13386 0.00001 0.00030 -0.00021 0.00008 -3.13378 D16 0.00651 0.00002 0.00025 0.00046 0.00072 0.00722 D17 -3.13595 0.00006 0.00048 0.00131 0.00179 -3.13416 D18 3.10207 -0.00001 -0.00086 0.00108 0.00022 3.10229 D19 -0.04039 0.00003 -0.00063 0.00193 0.00130 -0.03909 D20 1.78537 -0.00008 -0.00090 -0.00090 -0.00180 1.78357 D21 -0.33049 0.00004 -0.00084 0.00073 -0.00011 -0.33060 D22 -2.40814 -0.00006 -0.00090 0.00008 -0.00082 -2.40896 D23 -1.30577 -0.00004 0.00033 -0.00159 -0.00126 -1.30703 D24 2.86156 0.00008 0.00039 0.00004 0.00044 2.86199 D25 0.78391 -0.00002 0.00033 -0.00060 -0.00027 0.78363 D26 0.00755 0.00012 0.00115 0.00258 0.00373 0.01128 D27 -3.08166 0.00001 0.00102 -0.00033 0.00069 -3.08097 D28 -0.01351 0.00005 0.00057 0.00058 0.00115 -0.01237 D29 -3.14109 -0.00003 -0.00035 -0.00084 -0.00119 3.14091 D30 1.14781 -0.00022 -0.00204 -0.00320 -0.00523 1.14257 D31 -0.95765 -0.00009 -0.00104 -0.00445 -0.00549 -0.96314 D32 -3.00990 0.00047 -0.00039 0.00037 -0.00002 -3.00992 D33 -3.04442 -0.00032 -0.00209 -0.00492 -0.00701 -3.05142 D34 1.13331 -0.00020 -0.00109 -0.00617 -0.00726 1.12605 D35 -0.91894 0.00036 -0.00044 -0.00135 -0.00179 -0.92074 D36 -0.95797 -0.00033 -0.00250 -0.00397 -0.00647 -0.96444 D37 -3.06343 -0.00021 -0.00150 -0.00522 -0.00672 -3.07015 D38 1.16751 0.00035 -0.00085 -0.00040 -0.00126 1.16625 D39 -0.06274 0.00023 0.00992 0.00069 0.01061 -0.05213 D40 -3.14042 0.00024 0.01102 -0.00034 0.01068 -3.12974 D41 1.97505 0.00020 0.00918 0.00237 0.01155 1.98659 D42 -1.10263 0.00021 0.01028 0.00134 0.01162 -1.09101 D43 -2.19294 -0.00026 0.00914 -0.00165 0.00749 -2.18546 D44 1.01256 -0.00025 0.01024 -0.00268 0.00756 1.02013 D45 0.10090 0.00018 0.00262 -0.00004 0.00258 0.10348 D46 -3.02934 0.00021 0.00280 0.00227 0.00507 -3.02427 D47 -1.95481 -0.00024 0.00139 -0.00274 -0.00134 -1.95615 D48 1.19814 -0.00020 0.00157 -0.00043 0.00114 1.19929 D49 2.22646 0.00025 0.00246 0.00087 0.00333 2.22979 D50 -0.90378 0.00029 0.00264 0.00318 0.00581 -0.89796 D51 -3.10491 0.00008 0.00034 0.00105 0.00140 -3.10352 D52 -0.03040 -0.00003 -0.00158 -0.00010 -0.00168 -0.03208 D53 -0.02523 -0.00001 -0.00082 0.00200 0.00118 -0.02405 D54 3.04928 -0.00013 -0.00274 0.00084 -0.00190 3.04739 D55 0.06877 -0.00013 -0.00055 -0.00468 -0.00523 0.06354 D56 -3.12412 0.00005 -0.00004 0.00009 0.00005 -3.12407 D57 -3.00958 -0.00014 0.00055 -0.00581 -0.00526 -3.01484 D58 0.08072 0.00004 0.00106 -0.00104 0.00002 0.08074 D59 -3.14145 0.00001 -0.00056 0.00153 0.00097 -3.14048 D60 -0.06626 0.00000 -0.00006 -0.00055 -0.00061 -0.06687 D61 0.06477 0.00011 0.00131 0.00256 0.00387 0.06863 D62 3.13996 0.00011 0.00180 0.00049 0.00229 -3.14094 D63 -3.10764 -0.00002 0.00096 -0.00353 -0.00257 -3.11021 D64 0.10506 0.00000 0.00151 -0.00255 -0.00104 0.10402 D65 0.10123 -0.00003 0.00045 -0.00145 -0.00100 0.10023 D66 -2.96925 -0.00000 0.00100 -0.00046 0.00053 -2.96872 D67 -0.04509 0.00004 -0.00015 0.00235 0.00221 -0.04288 D68 3.02197 0.00002 -0.00072 0.00131 0.00059 3.02257 D69 3.04386 0.00007 -0.00012 0.00363 0.00352 3.04738 D70 -0.04532 -0.00005 -0.00060 -0.00116 -0.00176 -0.04708 D71 0.08194 0.00002 0.00007 0.00047 0.00054 0.08248 D72 -3.11895 0.00010 0.00020 0.00367 0.00387 -3.11508 D73 -3.07080 -0.00002 -0.00010 -0.00181 -0.00191 -3.07272 D74 0.01149 0.00006 0.00003 0.00139 0.00142 0.01291 D75 0.01353 -0.00021 -0.00210 -0.00359 -0.00569 0.00783 D76 3.14021 -0.00013 -0.00113 -0.00208 -0.00321 3.13700 D77 -3.12130 -0.00003 -0.00002 -0.00097 -0.00099 -3.12229 D78 0.00537 0.00005 0.00096 0.00054 0.00150 0.00687 D79 -3.05304 0.00004 0.00119 -0.00061 0.00058 -3.05246 D80 0.08796 0.00003 0.00115 -0.00087 0.00028 0.08824 D81 0.10421 -0.00005 0.00016 -0.00219 -0.00203 0.10218 D82 -3.03798 -0.00006 0.00012 -0.00244 -0.00233 -3.04031 D83 -3.13860 -0.00000 0.00007 -0.00013 -0.00006 -3.13866 D84 0.01082 0.00000 0.00022 -0.00018 0.00003 0.01085 D85 0.00359 0.00001 0.00011 0.00012 0.00024 0.00383 D86 -3.13018 0.00001 0.00026 0.00007 0.00033 -3.12984 D87 3.13900 0.00000 -0.00005 0.00006 0.00000 3.13901 D88 -0.00162 0.00000 -0.00012 0.00020 0.00008 -0.00154 D89 -0.00317 -0.00001 -0.00009 -0.00019 -0.00029 -0.00346 D90 3.13939 -0.00001 -0.00016 -0.00005 -0.00021 3.13918 D91 -0.00147 -0.00000 -0.00004 0.00003 -0.00001 -0.00148 D92 -3.14027 0.00000 0.00002 -0.00000 0.00001 -3.14025 D93 3.13246 -0.00001 -0.00018 0.00008 -0.00011 3.13235 D94 -0.00634 -0.00000 -0.00013 0.00004 -0.00008 -0.00642 D95 -0.00112 -0.00001 -0.00006 -0.00011 -0.00017 -0.00129 D96 -3.14141 -0.00000 -0.00003 -0.00002 -0.00006 -3.14147 D97 3.13770 -0.00001 -0.00011 -0.00008 -0.00019 3.13750 D98 -0.00259 -0.00000 -0.00009 0.00001 -0.00008 -0.00267 D99 0.00153 0.00001 0.00008 0.00005 0.00012 0.00165 D100 -3.14088 0.00000 0.00005 0.00007 0.00011 -3.14077 D101 -3.14137 0.00000 0.00005 -0.00004 0.00001 -3.14136 D102 -0.00059 0.00000 0.00002 -0.00003 -0.00000 -0.00060 D103 0.00064 0.00000 0.00000 0.00011 0.00011 0.00075 D104 3.14125 0.00000 0.00006 -0.00004 0.00003 3.14127 D105 -3.14013 0.00000 0.00003 0.00009 0.00012 -3.14001 D106 0.00048 0.00000 0.00010 -0.00006 0.00004 0.00052 Item Value Threshold Converged? Maximum Force 0.001618 0.000002 NO RMS Force 0.000308 0.000001 NO Maximum Displacement 0.037856 0.000006 NO RMS Displacement 0.011617 0.000004 NO Predicted change in Energy=-3.736710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188392 5.343747 7.725713 2 9 0 -0.329177 7.424091 1.469205 3 9 0 2.977878 10.160698 4.814724 4 8 0 2.732242 5.924412 5.041913 5 1 0 1.783467 5.746510 5.011152 6 7 0 5.131901 6.097027 1.601735 7 7 0 4.907147 8.153683 2.519749 8 7 0 4.747184 7.194091 3.455641 9 7 0 1.889125 7.713092 8.751281 10 7 0 -0.113034 9.175486 15.935511 11 6 0 5.136401 7.444775 1.430508 12 6 0 4.879046 5.978382 2.890066 13 6 0 4.427699 7.536067 4.816858 14 6 0 2.932151 7.314233 5.142170 15 6 0 2.027656 8.102313 4.131334 16 6 0 1.210884 7.402990 3.237914 17 6 0 0.450552 8.110760 2.318886 18 6 0 0.419679 9.508465 2.314850 19 6 0 1.263808 10.168368 3.176966 20 6 0 2.070847 9.494163 4.046572 21 6 0 2.581698 7.833309 6.476829 22 6 0 2.212902 7.111179 7.600529 23 6 0 1.745091 5.492075 9.351957 24 6 0 1.635847 6.832174 9.732114 25 6 0 1.263338 7.311761 11.072087 26 6 0 1.094144 6.430811 12.148073 27 6 0 0.739658 6.904834 13.400749 28 6 0 0.549736 8.278875 13.595872 29 6 0 0.719666 9.168887 12.527200 30 6 0 1.073718 8.684524 11.278819 31 6 0 0.183997 8.771533 14.887451 32 1 0 5.318752 7.919511 0.476156 33 1 0 4.782944 5.060396 3.451352 34 1 0 1.197592 6.320590 3.194241 35 1 0 -0.311197 10.016271 1.687458 36 1 0 2.598586 8.910254 6.607973 37 1 0 1.574716 4.610602 9.954695 38 1 0 1.245156 5.364283 12.019200 39 1 0 0.611139 6.218758 14.230697 40 1 0 0.572629 10.232279 12.681689 41 1 0 1.207548 9.364255 10.444782 42 1 0 4.688730 8.582534 4.961631 43 1 0 5.014765 6.912952 5.496695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057611 0.000000 3 F 5.683322 5.442254 0.000000 4 O 2.799236 4.938175 4.249479 0.000000 5 H 2.773990 4.452295 4.577145 0.965801 0.000000 6 N 6.836284 5.621569 5.610395 4.197974 4.791555 7 N 6.510716 5.390272 3.607921 4.007640 4.664649 8 N 5.310810 5.456031 3.711914 2.861527 3.646742 9 N 2.599066 7.617941 4.761580 4.203526 4.226958 10 N 9.347704 14.573541 11.584312 11.719025 11.605869 11 C 7.261865 5.465754 4.846481 4.597144 5.191078 12 C 5.570086 5.588784 4.981015 3.040087 3.759705 13 C 4.275769 5.817834 2.998444 2.350034 3.198786 14 C 3.333269 4.913145 2.865602 1.407699 1.947921 15 C 4.533771 3.619610 2.367887 2.463504 2.526563 16 C 5.033521 2.345328 3.635045 2.784805 2.493221 17 C 6.317453 1.342181 4.101076 4.171463 3.822909 18 C 7.053415 2.370763 3.635817 5.062634 4.825171 19 C 6.694992 3.603485 2.370727 4.862664 4.815301 20 C 5.547598 4.085110 1.362730 3.764475 3.880452 21 C 2.812884 5.806629 2.887263 2.392809 2.672099 22 C 1.772029 6.644788 4.200650 2.867865 2.958312 23 C 1.692096 8.376935 6.625880 4.442731 4.348424 24 C 2.558587 8.513950 6.087762 4.901438 4.846435 25 C 3.990868 9.734683 7.085950 6.359671 6.281359 26 C 4.683627 10.818996 8.440291 7.310083 7.202713 27 C 6.061506 11.990570 9.451460 8.648800 8.533263 28 C 6.764536 12.188486 9.302994 9.136577 9.035064 29 C 6.312141 11.243826 8.097252 8.402773 8.326782 30 C 5.002785 9.989260 6.898510 7.019111 6.958399 31 C 8.188884 13.495491 10.544922 10.560979 10.452289 32 H 8.306009 5.755926 5.415328 5.613964 6.147062 33 H 5.008208 5.970740 5.579438 2.735286 3.449724 34 H 4.740268 2.554307 4.532308 2.434339 1.993486 35 H 8.033737 2.601413 4.540779 6.103950 5.802191 36 H 3.759996 6.098148 2.218832 3.374265 3.636418 37 H 2.425379 9.140244 7.693616 5.215495 5.076660 38 H 4.395924 10.863872 8.826799 7.155955 7.039077 39 H 6.750421 12.852730 10.478592 9.435012 9.305771 40 H 7.146337 11.593919 8.226754 9.032597 8.968019 41 H 4.951755 9.310571 5.955329 6.583935 6.553174 42 H 4.937770 6.222412 2.332208 3.301500 4.060301 43 H 3.926743 6.711159 3.893821 2.528626 3.469529 6 7 8 9 10 6 N 0.000000 7 N 2.263426 0.000000 8 N 2.188270 1.349925 0.000000 9 N 8.015190 6.937909 6.040006 0.000000 10 N 15.570594 14.360675 13.538641 7.600026 0.000000 11 C 1.358589 1.319680 2.077378 8.013147 15.522469 12 C 1.318260 2.206776 1.347298 6.804608 14.329200 13 C 3.592179 2.426526 1.439420 4.685657 12.121485 14 C 4.342254 3.388566 2.480557 3.777919 11.368097 15 C 4.478435 3.300199 2.945720 4.638383 12.044619 16 C 4.444884 3.839487 3.549149 5.563578 12.888890 17 C 5.146305 4.461326 4.538010 6.603282 13.669811 18 C 5.861013 4.691992 5.038356 6.841805 13.635141 19 C 5.832608 4.214832 4.588888 6.123104 12.870975 20 C 5.185345 3.488935 3.578031 5.033839 12.092054 21 C 5.769294 4.600960 3.771671 2.380597 9.926212 22 C 6.747933 5.844664 4.858967 1.338417 8.896250 23 C 8.479528 7.985100 6.831981 2.305314 7.769384 24 C 8.880647 8.029072 7.014665 1.342460 6.857976 25 C 10.301890 9.334274 8.376233 2.436969 5.387092 26 C 11.297793 10.498186 9.459687 3.716777 4.830653 27 C 12.615905 11.718521 10.726094 4.857170 3.508270 28 C 13.023672 11.903076 11.028128 5.058076 2.591734 29 C 12.176614 10.895628 10.119975 4.212426 3.508563 30 C 10.807865 9.575922 8.770283 2.827899 4.830549 31 C 14.427231 13.253299 12.409564 6.456031 1.161824 32 H 2.150184 2.097743 3.119335 8.960058 16.433911 33 H 2.148827 3.232915 2.134000 6.595471 14.027074 34 H 4.250276 4.192371 3.664825 5.770440 13.122810 35 H 6.707841 5.602951 6.056268 7.748784 14.274214 36 H 6.276492 4.755569 4.183167 2.555445 9.717314 37 H 9.199726 8.884646 7.679627 3.342529 7.710826 38 H 11.143037 10.556064 9.431168 4.075646 5.630936 39 H 13.414275 12.623229 11.582745 5.821535 3.488991 40 H 12.674882 11.241602 10.572485 4.850522 3.489170 41 H 10.211504 8.829421 8.129374 2.461469 5.650458 42 H 4.202742 2.488856 2.049193 4.791155 11.993106 43 H 3.981227 3.226949 2.077628 4.582814 11.848302 11 12 13 14 15 11 C 0.000000 12 C 2.084910 0.000000 13 C 3.460919 2.518457 0.000000 14 C 4.318819 3.262954 1.546513 0.000000 15 C 4.170266 3.765934 2.559450 1.568749 0.000000 16 C 4.321822 3.950432 3.585899 2.568429 1.397988 17 C 4.815593 4.948216 4.731578 3.842358 2.402560 18 C 5.223825 5.716495 5.120022 4.372747 2.804009 19 C 5.046291 5.541502 4.430402 3.845970 2.400597 20 C 4.521217 4.645880 3.159467 2.587330 1.395097 21 C 5.669464 4.645797 2.500315 1.474304 2.425009 22 C 6.835737 5.529921 3.582553 2.569451 3.612752 23 C 8.835348 7.198209 5.651673 4.738320 5.843637 24 C 9.030273 7.619772 5.696459 4.793784 5.756345 25 C 10.391264 9.044154 7.013657 6.160264 7.027319 26 C 11.499312 10.012036 8.129016 7.296669 8.242176 27 C 12.763603 11.334341 9.363935 8.554458 9.434773 28 C 13.028020 11.774952 9.626082 8.835809 9.580861 29 C 12.067174 10.970602 8.710051 7.929281 8.563818 30 C 10.725279 9.600776 7.370555 6.556671 7.234328 31 C 14.400553 13.182656 10.997828 10.229691 10.933480 32 H 1.081394 3.128623 4.447774 5.275786 4.921896 33 H 3.145474 1.080267 2.849519 3.371066 4.160199 34 H 4.459682 3.709816 3.813642 2.791138 2.177542 35 H 6.029506 6.685016 6.196910 5.454846 3.886643 36 H 5.949310 5.255398 2.905536 2.192517 2.666921 37 H 9.663328 7.918232 6.564695 5.684421 6.805052 38 H 11.471296 9.844966 8.168167 7.344507 8.386151 39 H 13.631799 12.119518 10.243134 9.443965 10.370700 40 H 12.457418 11.511592 9.164425 8.421797 8.930980 41 H 10.018854 9.056366 6.736852 5.940921 6.490354 42 H 3.736808 3.333048 1.088204 2.174110 2.828660 43 H 4.102622 2.772428 1.093205 2.150348 3.493081 16 17 18 19 20 16 C 0.000000 17 C 1.386959 0.000000 18 C 2.431271 1.398052 0.000000 19 C 2.766557 2.373065 1.375234 0.000000 20 C 2.401347 2.743001 2.392785 1.364580 0.000000 21 C 3.543286 4.680517 4.980215 4.251874 2.987566 22 C 4.485711 5.656924 6.074622 5.460320 4.281285 23 C 6.427946 7.615604 8.210298 7.760790 6.653566 24 C 6.533074 7.615487 7.978559 7.364684 6.292917 25 C 7.834880 8.827091 9.067882 8.396020 7.400866 26 C 8.963799 9.992465 10.325655 9.720025 8.716215 27 C 10.185943 11.151032 11.392034 10.744819 9.796801 28 C 10.415930 11.278675 11.348580 10.612902 9.745760 29 C 9.468396 10.266534 10.222397 9.419232 8.593751 30 C 8.143543 8.999885 9.025486 8.238808 7.345419 31 C 11.774512 12.588745 12.596385 11.842830 11.027559 32 H 4.976814 5.208800 5.468682 5.366032 5.077034 33 H 4.277022 5.418193 6.333643 6.208944 5.231448 34 H 1.083362 2.128150 3.397209 3.848387 3.400089 35 H 3.398512 2.147076 1.088883 2.173110 3.392955 36 H 3.943965 4.863076 4.851433 3.890539 2.679596 37 H 7.283196 8.474693 9.148246 8.770578 7.681226 38 H 9.014903 10.112893 10.584426 10.063036 9.016677 39 H 11.072641 12.062200 12.363100 11.756291 10.797010 40 H 9.879126 10.578441 10.393202 9.530035 8.795153 41 H 7.468971 8.256784 8.169292 7.312381 6.457497 42 H 4.056838 5.016853 5.107601 4.174924 2.919197 43 H 4.451038 5.689046 6.162438 5.481656 4.175184 21 22 23 24 25 21 C 0.000000 22 C 1.385707 0.000000 23 C 3.801006 2.430606 0.000000 24 C 3.534655 2.225868 1.397253 0.000000 25 C 4.809001 3.604666 2.549939 1.471154 0.000000 26 C 6.028502 4.732301 3.020467 2.508265 1.400873 27 C 7.224669 5.987952 4.404486 3.777210 2.421259 28 C 7.416750 6.330385 5.215932 4.266287 2.795358 29 C 6.469770 5.544005 4.965139 3.756610 2.421126 30 C 5.104672 4.159684 3.788835 2.477799 1.401133 31 C 8.795897 7.744189 6.620691 5.696182 4.225271 32 H 6.595981 7.813859 9.871339 10.020921 11.361756 33 H 4.657043 5.294007 6.650718 7.245095 8.690908 34 H 3.870330 4.590345 6.237280 6.572486 7.940227 35 H 6.006016 7.055143 9.134616 8.868255 9.892664 36 H 1.085032 2.090595 4.465629 3.873699 4.926092 37 H 4.847206 3.493174 1.081349 2.233531 2.939691 38 H 6.212915 4.849003 2.716698 2.745561 2.165646 39 H 8.161639 6.879039 5.061227 4.654412 3.405412 40 H 6.949223 6.184653 5.910271 4.625055 3.405484 41 H 4.469534 3.765217 4.059186 2.665102 2.146941 42 H 2.701249 3.906200 6.122982 5.928016 7.119400 43 H 2.779845 3.509395 5.250972 5.418708 6.731809 26 27 28 29 30 26 C 0.000000 27 C 1.385480 0.000000 28 C 2.409947 1.400761 0.000000 29 C 2.789450 2.426813 1.401091 0.000000 30 C 2.415625 2.789530 2.409947 1.385069 0.000000 31 C 3.716388 2.450226 1.429914 2.452675 3.717714 32 H 12.501887 13.749282 13.964226 12.959174 11.631985 33 H 9.545588 10.896817 11.453819 10.759226 9.389458 34 H 8.955108 10.233467 10.604175 9.769613 8.424009 35 H 11.146972 12.164970 12.065242 10.921572 9.781909 36 H 6.253294 7.322508 7.309388 6.215664 4.918635 37 H 2.890505 4.223282 5.269249 5.303476 4.312905 38 H 1.084847 2.130141 3.385905 3.874172 3.406105 39 H 2.148390 1.084450 2.156584 3.408363 3.873960 40 H 3.874001 3.408347 2.156859 1.084569 2.148180 41 H 3.393988 3.873681 3.397077 2.147711 1.084233 42 H 8.318408 9.467236 9.579854 8.563593 7.279120 43 H 7.735927 8.986138 9.348738 8.541962 7.218260 31 32 33 34 35 31 C 0.000000 32 H 15.322437 0.000000 33 H 12.872732 4.160940 0.000000 34 H 11.990232 5.189267 3.809061 0.000000 35 H 13.267796 6.128619 7.322724 4.266719 0.000000 36 H 8.625499 6.780860 5.436644 4.508072 5.822506 37 H 6.601480 10.714914 7.265570 6.983553 10.056099 38 H 4.578458 12.504608 9.274498 8.876750 11.437137 39 H 2.670288 14.636993 11.616370 11.052495 13.137908 40 H 2.673986 13.298481 11.387460 10.281223 11.031813 41 H 4.597421 10.879466 8.956268 7.863482 8.911927 42 H 10.901846 4.577773 3.833442 4.519746 6.146143 43 H 10.722731 5.129462 2.769321 4.497000 7.246154 36 37 38 39 40 36 H 0.000000 37 H 5.543993 0.000000 38 H 6.609618 2.222347 0.000000 39 H 8.324663 4.668923 2.454144 0.000000 40 H 6.537757 6.328027 4.958686 4.302239 0.000000 41 H 4.106362 4.792934 4.298834 4.958125 2.482003 42 H 2.680774 7.099579 8.486732 10.398547 8.902991 43 H 3.325970 6.083463 7.690995 9.805948 9.076048 41 42 43 41 H 0.000000 42 H 6.541763 0.000000 43 H 6.707261 1.783282 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): 0.3175296 0.0584170 0.0553189 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 2804.9416850035 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.011726 0.004231 -0.000841 Rot= 1.000000 -0.000068 0.000038 0.000464 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2166 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2682 589. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910162 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000149083 -0.000169391 -0.000309266 2 9 0.000156236 0.000161433 0.000142716 3 9 0.000055255 0.000003107 0.000109886 4 8 0.000335642 -0.000305308 0.000260048 5 1 -0.000345780 0.000005709 -0.000035557 6 7 0.000038021 0.000368715 0.000342508 7 7 0.000207280 -0.000377843 -0.000233796 8 7 -0.000230624 -0.000096006 0.000691229 9 7 0.000052957 -0.000010813 0.000094173 10 7 0.000009910 -0.000193168 -0.000013639 11 6 -0.000091103 0.000275061 -0.000634844 12 6 0.000021879 -0.000152976 -0.000017039 13 6 0.000007860 -0.000015037 -0.000182612 14 6 0.000189213 0.000424615 -0.000412215 15 6 0.000021559 -0.000270641 0.000236644 16 6 -0.000031688 0.000063978 0.000156080 17 6 -0.000217905 -0.000198828 -0.000086676 18 6 0.000122081 0.000148407 0.000078458 19 6 -0.000037008 -0.000198537 -0.000087867 20 6 -0.000111582 0.000132549 -0.000159830 21 6 -0.000158586 0.000028366 0.000277938 22 6 -0.000160577 0.000150134 0.000016766 23 6 -0.000076776 0.000080717 0.000133206 24 6 0.000058507 0.000000732 -0.000214675 25 6 0.000042313 -0.000126288 -0.000025454 26 6 -0.000052506 0.000119517 0.000100464 27 6 0.000064137 -0.000035459 -0.000251211 28 6 -0.000046352 -0.000095408 0.000200967 29 6 0.000040723 -0.000134669 -0.000116111 30 6 -0.000045532 0.000138804 0.000126402 31 6 0.000005842 0.000371457 -0.000068179 32 1 0.000029913 0.000031930 -0.000078000 33 1 -0.000025873 -0.000051610 0.000030797 34 1 0.000038794 -0.000061318 -0.000155377 35 1 -0.000004987 0.000024326 -0.000020072 36 1 0.000012844 0.000015693 -0.000004464 37 1 -0.000018998 0.000006739 0.000038642 38 1 0.000013471 -0.000064590 -0.000023310 39 1 -0.000005435 -0.000021364 0.000040267 40 1 -0.000011866 0.000048998 0.000027305 41 1 0.000013950 -0.000008451 -0.000024344 42 1 -0.000008396 0.000036582 0.000010929 43 1 -0.000005898 -0.000049865 0.000039111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691229 RMS 0.000169710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499167 RMS 0.000108579 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= -3.46D-05 DEPred=-3.74D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 3.3595D-01 1.1980D-01 Trust test= 9.27D-01 RLast= 3.99D-02 DXMaxT set to 2.00D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00872 0.01127 0.01147 0.01196 Eigenvalues --- 0.01417 0.01448 0.01561 0.01618 0.01692 Eigenvalues --- 0.01723 0.01794 0.01833 0.01868 0.02025 Eigenvalues --- 0.02049 0.02078 0.02078 0.02137 0.02139 Eigenvalues --- 0.02147 0.02175 0.02181 0.02182 0.02210 Eigenvalues --- 0.02212 0.02215 0.02229 0.02256 0.02286 Eigenvalues --- 0.02323 0.02336 0.02460 0.02495 0.02525 Eigenvalues --- 0.02605 0.03266 0.04378 0.05493 0.06552 Eigenvalues --- 0.07202 0.08261 0.09443 0.12615 0.13184 Eigenvalues --- 0.15964 0.15970 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16026 Eigenvalues --- 0.16362 0.17051 0.19800 0.22000 0.22068 Eigenvalues --- 0.22959 0.23019 0.23497 0.23625 0.23705 Eigenvalues --- 0.23863 0.23956 0.24809 0.24940 0.24960 Eigenvalues --- 0.24973 0.24994 0.24999 0.25000 0.25759 Eigenvalues --- 0.26747 0.27803 0.27922 0.28455 0.34256 Eigenvalues --- 0.34419 0.34684 0.34948 0.35008 0.35296 Eigenvalues --- 0.35361 0.35377 0.35440 0.35518 0.35604 Eigenvalues --- 0.35679 0.35783 0.35801 0.35876 0.36304 Eigenvalues --- 0.39892 0.41017 0.41704 0.42444 0.42808 Eigenvalues --- 0.43869 0.44173 0.44583 0.45496 0.45655 Eigenvalues --- 0.46302 0.46717 0.46777 0.46864 0.48260 Eigenvalues --- 0.48761 0.49504 0.51661 0.52112 0.52430 Eigenvalues --- 0.53423 0.54076 0.54352 0.55926 0.57429 Eigenvalues --- 0.59646 0.63186 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.64341227D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03592 -0.03592 Iteration 1 RMS(Cart)= 0.00431344 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34865 0.00009 0.00001 0.00020 0.00021 3.34886 R2 3.19760 0.00016 0.00000 0.00024 0.00025 3.19785 R3 2.53635 -0.00026 0.00000 -0.00025 -0.00025 2.53611 R4 2.57519 0.00010 0.00005 0.00067 0.00072 2.57590 R5 1.82510 0.00034 0.00005 0.00076 0.00081 1.82591 R6 2.66017 0.00028 -0.00002 0.00027 0.00026 2.66042 R7 2.56736 -0.00005 -0.00001 -0.00018 -0.00019 2.56717 R8 2.49115 0.00014 -0.00001 0.00017 0.00016 2.49131 R9 2.55099 0.00038 -0.00000 0.00051 0.00050 2.55149 R10 2.49383 -0.00003 0.00000 0.00001 0.00001 2.49385 R11 2.54602 0.00000 0.00001 0.00003 0.00004 2.54606 R12 2.72011 -0.00011 -0.00001 -0.00022 -0.00022 2.71989 R13 2.52924 -0.00012 0.00002 0.00005 0.00007 2.52932 R14 2.53688 -0.00018 -0.00002 -0.00050 -0.00052 2.53636 R15 2.19553 -0.00008 -0.00000 -0.00007 -0.00008 2.19545 R16 2.04354 0.00009 0.00001 0.00024 0.00025 2.04379 R17 2.04141 0.00006 0.00001 0.00019 0.00020 2.04161 R18 2.92249 -0.00005 -0.00001 -0.00013 -0.00014 2.92235 R19 2.05641 0.00003 0.00002 0.00017 0.00018 2.05659 R20 2.06586 0.00005 0.00002 0.00020 0.00022 2.06608 R21 2.96451 -0.00023 -0.00012 -0.00146 -0.00159 2.96292 R22 2.78603 0.00007 0.00005 0.00049 0.00054 2.78657 R23 2.64181 0.00002 0.00001 0.00014 0.00016 2.64197 R24 2.63635 0.00006 -0.00007 -0.00028 -0.00035 2.63600 R25 2.62097 0.00004 0.00000 0.00010 0.00010 2.62107 R26 2.04726 0.00007 0.00000 0.00018 0.00018 2.04744 R27 2.64194 0.00005 -0.00003 -0.00017 -0.00020 2.64174 R28 2.59882 -0.00020 0.00003 -0.00001 0.00002 2.59883 R29 2.05769 0.00003 0.00001 0.00011 0.00012 2.05781 R30 2.57868 -0.00010 0.00002 0.00001 0.00003 2.57871 R31 2.61861 -0.00026 0.00001 -0.00045 -0.00044 2.61817 R32 2.05041 0.00002 0.00001 0.00008 0.00009 2.05051 R33 2.64043 -0.00004 0.00001 0.00014 0.00015 2.64058 R34 2.04345 0.00002 0.00001 0.00009 0.00010 2.04355 R35 2.78008 -0.00003 -0.00000 -0.00010 -0.00011 2.77997 R36 2.64727 -0.00005 -0.00001 -0.00015 -0.00016 2.64711 R37 2.64776 0.00008 -0.00001 0.00006 0.00004 2.64780 R38 2.61818 -0.00011 0.00001 -0.00010 -0.00009 2.61809 R39 2.05006 0.00007 0.00001 0.00022 0.00023 2.05029 R40 2.64705 0.00007 -0.00001 0.00003 0.00002 2.64708 R41 2.04931 0.00004 0.00001 0.00015 0.00015 2.04947 R42 2.64768 -0.00001 -0.00001 -0.00006 -0.00007 2.64761 R43 2.70215 -0.00002 0.00001 0.00006 0.00007 2.70222 R44 2.61740 -0.00009 0.00001 -0.00006 -0.00005 2.61735 R45 2.04954 0.00005 0.00001 0.00015 0.00016 2.04970 R46 2.04890 0.00002 0.00001 0.00009 0.00009 2.04900 A1 1.55488 -0.00018 0.00002 -0.00033 -0.00031 1.55458 A2 1.90037 -0.00012 -0.00005 -0.00085 -0.00090 1.89947 A3 1.78553 0.00044 0.00000 0.00139 0.00139 1.78692 A4 1.78336 0.00045 0.00001 0.00153 0.00153 1.78489 A5 1.91643 -0.00029 -0.00001 -0.00084 -0.00085 1.91557 A6 2.10952 0.00011 0.00000 0.00037 0.00037 2.10989 A7 2.25632 0.00017 0.00001 0.00050 0.00051 2.25682 A8 1.95920 -0.00012 0.00004 -0.00024 -0.00020 1.95901 A9 2.01340 -0.00050 -0.00000 -0.00175 -0.00175 2.01165 A10 2.14991 0.00024 -0.00000 0.00082 0.00082 2.15074 A11 2.11986 0.00026 0.00000 0.00091 0.00091 2.12077 A12 1.92604 -0.00011 0.00000 -0.00032 -0.00032 1.92572 A13 2.21596 0.00006 -0.00002 0.00007 0.00005 2.21601 A14 2.14119 0.00005 0.00001 0.00025 0.00026 2.14145 A15 1.96004 -0.00004 0.00002 -0.00009 -0.00007 1.95996 A16 1.87658 0.00002 -0.00004 -0.00007 -0.00011 1.87646 A17 1.91079 0.00003 0.00002 0.00019 0.00022 1.91101 A18 1.91976 0.00000 -0.00004 -0.00023 -0.00027 1.91949 A19 1.88257 -0.00002 0.00001 -0.00015 -0.00014 1.88242 A20 1.91408 0.00001 0.00003 0.00037 0.00040 1.91448 A21 1.83793 -0.00001 0.00006 0.00051 0.00056 1.83849 A22 1.94788 0.00010 0.00001 0.00055 0.00056 1.94844 A23 1.95879 -0.00015 0.00014 -0.00088 -0.00074 1.95805 A24 1.92833 0.00001 -0.00007 0.00026 0.00019 1.92852 A25 1.94959 0.00015 -0.00004 0.00050 0.00046 1.95005 A26 1.84356 -0.00009 -0.00010 -0.00089 -0.00099 1.84257 A27 2.09134 0.00021 0.00011 0.00113 0.00124 2.09259 A28 2.12057 -0.00017 -0.00012 -0.00101 -0.00113 2.11944 A29 2.06955 -0.00004 0.00001 -0.00017 -0.00016 2.06938 A30 2.08114 -0.00005 -0.00004 -0.00040 -0.00044 2.08070 A31 2.13261 0.00011 0.00004 0.00076 0.00081 2.13342 A32 2.06737 -0.00007 -0.00001 -0.00052 -0.00053 2.06683 A33 2.06789 0.00003 0.00001 0.00009 0.00010 2.06799 A34 2.09073 -0.00005 -0.00002 -0.00031 -0.00033 2.09040 A35 2.12257 0.00003 0.00001 0.00030 0.00031 2.12288 A36 2.05371 -0.00002 0.00005 0.00041 0.00046 2.05417 A37 2.07456 0.00002 -0.00003 -0.00017 -0.00020 2.07436 A38 2.15246 -0.00000 -0.00002 -0.00023 -0.00025 2.15222 A39 2.12402 0.00006 -0.00009 -0.00094 -0.00103 2.12298 A40 2.06501 -0.00009 -0.00011 -0.00104 -0.00115 2.06386 A41 2.10739 0.00006 0.00006 0.00017 0.00023 2.10761 A42 2.10986 0.00003 0.00007 0.00090 0.00097 2.11083 A43 2.23178 -0.00041 0.00010 -0.00113 -0.00103 2.23076 A44 2.04337 0.00019 -0.00008 0.00030 0.00021 2.04358 A45 2.00796 0.00021 -0.00002 0.00082 0.00080 2.00876 A46 1.96543 0.00018 -0.00004 0.00032 0.00028 1.96571 A47 2.19044 -0.00028 0.00007 -0.00056 -0.00049 2.18994 A48 2.12615 0.00010 -0.00002 0.00023 0.00021 2.12636 A49 1.94555 0.00001 -0.00001 0.00003 0.00002 1.94557 A50 2.10078 0.00003 0.00002 0.00029 0.00032 2.10110 A51 2.23680 -0.00004 -0.00001 -0.00031 -0.00033 2.23647 A52 1.99964 0.00011 -0.00001 0.00022 0.00021 1.99985 A53 2.09362 -0.00008 0.00000 -0.00018 -0.00017 2.09345 A54 2.18986 -0.00003 0.00001 -0.00005 -0.00004 2.18982 A55 2.12371 0.00002 0.00002 0.00021 0.00023 2.12395 A56 2.08065 -0.00000 -0.00001 -0.00010 -0.00011 2.08054 A57 2.07882 -0.00002 -0.00001 -0.00011 -0.00012 2.07870 A58 2.10622 0.00000 0.00001 0.00002 0.00003 2.10625 A59 2.10619 -0.00002 -0.00001 -0.00012 -0.00013 2.10606 A60 2.07075 0.00002 0.00000 0.00010 0.00011 2.07085 A61 2.09007 0.00005 0.00001 0.00023 0.00024 2.09031 A62 2.10114 -0.00002 0.00001 0.00003 0.00004 2.10117 A63 2.09198 -0.00003 -0.00002 -0.00025 -0.00027 2.09170 A64 2.09488 -0.00007 -0.00002 -0.00034 -0.00036 2.09451 A65 2.09263 0.00011 0.00001 0.00040 0.00040 2.09303 A66 2.09568 -0.00004 0.00002 -0.00006 -0.00004 2.09564 A67 2.09017 0.00003 0.00002 0.00020 0.00022 2.09039 A68 2.09178 -0.00004 -0.00002 -0.00028 -0.00031 2.09148 A69 2.10124 0.00000 0.00001 0.00008 0.00008 2.10132 A70 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A71 2.07605 -0.00002 -0.00002 -0.00019 -0.00021 2.07584 A72 2.10092 0.00002 0.00002 0.00019 0.00021 2.10113 A73 3.14495 -0.00038 0.00024 -0.01783 -0.01759 3.12736 A74 3.14179 -0.00003 0.00003 -0.00113 -0.00110 3.14068 D1 -0.00578 0.00005 -0.00021 0.00126 0.00105 -0.00474 D2 3.08430 0.00003 -0.00010 0.00115 0.00105 3.08536 D3 -0.00107 -0.00004 0.00022 -0.00097 -0.00075 -0.00181 D4 3.13008 -0.00002 0.00007 -0.00045 -0.00038 3.12970 D5 -2.89177 0.00003 0.00028 0.00253 0.00281 -2.88896 D6 -0.79894 0.00008 0.00024 0.00345 0.00369 -0.79526 D7 1.26668 -0.00006 0.00021 0.00210 0.00231 1.26899 D8 0.00182 0.00008 -0.00010 0.00216 0.00206 0.00388 D9 3.13780 -0.00002 0.00001 -0.00056 -0.00054 3.13726 D10 -0.00531 -0.00004 0.00004 -0.00097 -0.00094 -0.00625 D11 3.13606 -0.00004 -0.00000 -0.00129 -0.00129 3.13477 D12 -0.00555 0.00005 -0.00008 0.00161 0.00153 -0.00403 D13 -3.10519 0.00004 -0.00006 0.00110 0.00104 -3.10415 D14 0.00231 -0.00008 0.00011 -0.00237 -0.00226 0.00005 D15 -3.13378 0.00001 0.00000 0.00030 0.00030 -3.13348 D16 0.00722 -0.00001 0.00003 -0.00040 -0.00038 0.00684 D17 -3.13416 -0.00001 0.00006 -0.00011 -0.00004 -3.13421 D18 3.10229 0.00000 0.00001 0.00015 0.00015 3.10244 D19 -0.03909 0.00000 0.00005 0.00044 0.00049 -0.03861 D20 1.78357 0.00001 -0.00006 0.00018 0.00012 1.78368 D21 -0.33060 0.00002 -0.00000 0.00057 0.00057 -0.33003 D22 -2.40896 -0.00002 -0.00003 0.00007 0.00004 -2.40892 D23 -1.30703 0.00001 -0.00005 -0.00039 -0.00044 -1.30746 D24 2.86199 0.00001 0.00002 -0.00000 0.00001 2.86200 D25 0.78363 -0.00003 -0.00001 -0.00051 -0.00052 0.78312 D26 0.01128 -0.00004 0.00013 -0.00119 -0.00106 0.01022 D27 -3.08097 -0.00001 0.00002 -0.00107 -0.00104 -3.08201 D28 -0.01237 0.00001 0.00004 0.00045 0.00049 -0.01188 D29 3.14091 0.00002 -0.00004 0.00043 0.00039 3.14130 D30 1.14257 0.00008 -0.00019 0.00078 0.00060 1.14317 D31 -0.96314 -0.00004 -0.00020 -0.00032 -0.00051 -0.96365 D32 -3.00992 -0.00003 -0.00000 0.00032 0.00032 -3.00961 D33 -3.05142 0.00008 -0.00025 0.00048 0.00022 -3.05120 D34 1.12605 -0.00004 -0.00026 -0.00062 -0.00089 1.12517 D35 -0.92074 -0.00003 -0.00006 0.00001 -0.00006 -0.92079 D36 -0.96444 0.00008 -0.00023 0.00070 0.00046 -0.96397 D37 -3.07015 -0.00004 -0.00024 -0.00040 -0.00064 -3.07079 D38 1.16625 -0.00003 -0.00005 0.00023 0.00018 1.16644 D39 -0.05213 -0.00010 0.00038 0.00002 0.00040 -0.05173 D40 -3.12974 -0.00010 0.00038 0.00091 0.00129 -3.12844 D41 1.98659 -0.00005 0.00041 0.00115 0.00157 1.98816 D42 -1.09101 -0.00004 0.00042 0.00204 0.00246 -1.08855 D43 -2.18546 0.00008 0.00027 0.00135 0.00162 -2.18383 D44 1.02013 0.00009 0.00027 0.00224 0.00251 1.02264 D45 0.10348 -0.00004 0.00009 -0.00262 -0.00253 0.10095 D46 -3.02427 -0.00003 0.00018 -0.00138 -0.00119 -3.02547 D47 -1.95615 -0.00002 -0.00005 -0.00301 -0.00306 -1.95920 D48 1.19929 -0.00001 0.00004 -0.00176 -0.00172 1.19756 D49 2.22979 -0.00006 0.00012 -0.00304 -0.00292 2.22687 D50 -0.89796 -0.00005 0.00021 -0.00180 -0.00159 -0.89955 D51 -3.10352 0.00001 0.00005 0.00076 0.00081 -3.10271 D52 -0.03208 -0.00005 -0.00006 -0.00189 -0.00196 -0.03404 D53 -0.02405 -0.00000 0.00004 -0.00014 -0.00009 -0.02414 D54 3.04739 -0.00007 -0.00007 -0.00279 -0.00286 3.04453 D55 0.06354 -0.00003 -0.00019 -0.00207 -0.00226 0.06128 D56 -3.12407 -0.00002 0.00000 -0.00120 -0.00120 -3.12527 D57 -3.01484 -0.00003 -0.00019 -0.00124 -0.00143 -3.01627 D58 0.08074 -0.00002 0.00000 -0.00038 -0.00038 0.08036 D59 -3.14048 -0.00002 0.00003 -0.00059 -0.00055 -3.14103 D60 -0.06687 0.00002 -0.00002 0.00088 0.00086 -0.06601 D61 0.06863 0.00003 0.00014 0.00191 0.00205 0.07069 D62 -3.14094 0.00008 0.00008 0.00338 0.00346 -3.13748 D63 -3.11021 0.00003 -0.00009 0.00050 0.00040 -3.10981 D64 0.10402 0.00002 -0.00004 0.00028 0.00024 0.10426 D65 0.10023 -0.00002 -0.00004 -0.00100 -0.00104 0.09919 D66 -2.96872 -0.00003 0.00002 -0.00122 -0.00120 -2.96993 D67 -0.04288 0.00000 0.00008 0.00046 0.00054 -0.04234 D68 3.02257 0.00001 0.00002 0.00069 0.00072 3.02328 D69 3.04738 0.00003 0.00013 0.00107 0.00120 3.04858 D70 -0.04708 0.00002 -0.00006 0.00022 0.00016 -0.04692 D71 0.08248 -0.00001 0.00002 -0.00018 -0.00016 0.08232 D72 -3.11508 -0.00003 0.00014 -0.00030 -0.00016 -3.11523 D73 -3.07272 -0.00003 -0.00007 -0.00141 -0.00148 -3.07419 D74 0.01291 -0.00004 0.00005 -0.00152 -0.00147 0.01144 D75 0.00783 0.00003 -0.00020 0.00053 0.00033 0.00816 D76 3.13700 0.00002 -0.00012 0.00055 0.00044 3.13743 D77 -3.12229 0.00000 -0.00004 -0.00004 -0.00008 -3.12237 D78 0.00687 -0.00000 0.00005 -0.00003 0.00003 0.00690 D79 -3.05246 -0.00002 0.00002 -0.00133 -0.00131 -3.05376 D80 0.08824 -0.00001 0.00001 -0.00119 -0.00118 0.08706 D81 0.10218 -0.00001 -0.00007 -0.00135 -0.00142 0.10076 D82 -3.04031 -0.00001 -0.00008 -0.00121 -0.00130 -3.04161 D83 -3.13866 0.00000 -0.00000 0.00008 0.00008 -3.13858 D84 0.01085 0.00000 0.00000 0.00009 0.00009 0.01094 D85 0.00383 -0.00000 0.00001 -0.00005 -0.00004 0.00379 D86 -3.12984 -0.00000 0.00001 -0.00004 -0.00003 -3.12988 D87 3.13901 -0.00000 0.00000 -0.00011 -0.00011 3.13889 D88 -0.00154 -0.00001 0.00000 -0.00019 -0.00019 -0.00173 D89 -0.00346 0.00000 -0.00001 0.00002 0.00001 -0.00345 D90 3.13918 -0.00000 -0.00001 -0.00006 -0.00007 3.13911 D91 -0.00148 0.00000 -0.00000 0.00004 0.00004 -0.00144 D92 -3.14025 0.00000 0.00000 0.00004 0.00004 -3.14022 D93 3.13235 0.00000 -0.00000 0.00003 0.00003 3.13238 D94 -0.00642 0.00000 -0.00000 0.00003 0.00003 -0.00640 D95 -0.00129 0.00000 -0.00001 0.00000 -0.00000 -0.00129 D96 -3.14147 -0.00000 -0.00000 -0.00002 -0.00002 -3.14148 D97 3.13750 0.00000 -0.00001 0.00001 -0.00000 3.13750 D98 -0.00267 -0.00000 -0.00000 -0.00001 -0.00002 -0.00269 D99 0.00165 -0.00000 0.00000 -0.00004 -0.00003 0.00162 D100 -3.14077 -0.00000 0.00000 -0.00001 -0.00000 -3.14077 D101 -3.14136 -0.00000 0.00000 -0.00002 -0.00002 -3.14137 D102 -0.00060 0.00000 -0.00000 0.00001 0.00001 -0.00058 D103 0.00075 0.00000 0.00000 0.00002 0.00003 0.00078 D104 3.14127 0.00000 0.00000 0.00011 0.00011 3.14138 D105 -3.14001 -0.00000 0.00000 -0.00001 -0.00000 -3.14001 D106 0.00052 0.00000 0.00000 0.00008 0.00008 0.00059 Item Value Threshold Converged? Maximum Force 0.000499 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.032792 0.000006 NO RMS Displacement 0.004315 0.000004 NO Predicted change in Energy=-8.219233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188903 5.345769 7.724438 2 9 0 -0.333741 7.422251 1.475950 3 9 0 2.981358 10.157493 4.814026 4 8 0 2.736144 5.924326 5.045614 5 1 0 1.786965 5.746426 5.013886 6 7 0 5.131967 6.097109 1.600764 7 7 0 4.905407 8.153172 2.516370 8 7 0 4.747730 7.194759 3.454240 9 7 0 1.891479 7.715098 8.751502 10 7 0 -0.116338 9.158133 15.940958 11 6 0 5.132890 7.444393 1.426664 12 6 0 4.881026 5.978757 2.889584 13 6 0 4.429664 7.538078 4.815327 14 6 0 2.934906 7.314664 5.142841 15 6 0 2.028302 8.100285 4.133285 16 6 0 1.209096 7.400617 3.242235 17 6 0 0.447936 8.108546 2.323934 18 6 0 0.419382 9.506186 2.317672 19 6 0 1.265482 10.166634 3.177451 20 6 0 2.072664 9.491785 4.046448 21 6 0 2.584672 7.835291 6.477266 22 6 0 2.214960 7.113379 7.600519 23 6 0 1.743637 5.493831 9.350306 24 6 0 1.635994 6.833942 9.731169 25 6 0 1.262969 7.313218 11.071049 26 6 0 1.089813 6.431985 12.146064 27 6 0 0.734818 6.905991 13.398548 28 6 0 0.548243 8.280345 13.594774 29 6 0 0.722141 9.170554 12.526951 30 6 0 1.076713 8.686328 11.278693 31 6 0 0.181944 8.773236 14.886149 32 1 0 5.313307 7.918406 0.471437 33 1 0 4.787054 5.060865 3.451589 34 1 0 1.195877 6.318159 3.197578 35 1 0 -0.311456 10.014031 1.690157 36 1 0 2.601485 8.912403 6.607452 37 1 0 1.571314 4.612419 9.952673 38 1 0 1.238152 5.365048 12.016460 39 1 0 0.603239 6.219610 14.227871 40 1 0 0.577692 10.234270 12.682243 41 1 0 1.213704 9.366277 10.445284 42 1 0 4.689129 8.585304 4.958130 43 1 0 5.018380 6.916625 5.495445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051178 0.000000 3 F 5.679011 5.441891 0.000000 4 O 2.794691 4.940696 4.246582 0.000000 5 H 2.769328 4.452277 4.574279 0.966228 0.000000 6 N 6.835607 5.625437 5.606861 4.199621 4.791807 7 N 6.510367 5.391232 3.605342 4.008807 4.664192 8 N 5.310457 5.457722 3.707679 2.862333 3.646409 9 N 2.599431 7.613870 4.759921 4.201657 4.225679 10 N 9.346628 14.570415 11.593233 11.717622 11.604448 11 C 7.261765 5.466898 4.843988 4.599108 5.190998 12 C 5.569920 5.592479 4.977353 3.041701 3.760298 13 C 4.276699 5.818494 2.993147 2.350582 3.198952 14 C 3.331323 4.913422 2.862159 1.407835 1.947760 15 C 4.528745 3.619448 2.367241 2.463368 2.524748 16 C 5.027183 2.345330 3.634804 2.786304 2.491792 17 C 6.311050 1.342049 4.100849 4.173039 3.822100 18 C 7.047936 2.370332 3.635891 5.063475 4.824484 19 C 6.690930 3.603367 2.371222 4.863132 4.814839 20 C 5.543517 4.084264 1.363109 3.763683 3.878824 21 C 2.812435 5.805247 2.883808 2.392563 2.672298 22 C 1.772140 6.640905 4.197445 2.865836 2.956757 23 C 1.692227 8.368977 6.622653 4.438555 4.343987 24 C 2.558777 8.507326 6.085581 4.898179 4.843371 25 C 3.990991 9.727655 7.084708 6.356503 6.278426 26 C 4.683870 10.810109 8.438965 7.306470 7.198887 27 C 6.061698 11.981514 9.450568 8.645257 8.529605 28 C 6.764935 12.181137 9.302971 9.133776 9.032542 29 C 6.312250 11.238152 8.097365 8.400274 8.324941 30 C 5.002902 9.984039 6.898110 7.016668 6.956672 31 C 8.189354 13.487940 10.545167 10.558236 10.449845 32 H 8.305804 5.757114 5.413831 5.616157 6.147066 33 H 5.008871 5.975100 5.576054 2.737281 3.451274 34 H 4.735409 2.553968 4.532254 2.437779 1.993799 35 H 8.028513 2.600713 4.541119 6.105133 5.801982 36 H 3.760154 6.096590 2.216062 3.374325 3.636799 37 H 2.425747 9.131222 7.690368 5.211253 5.071893 38 H 4.396106 10.853813 8.825041 7.151885 7.034393 39 H 6.750746 12.842732 10.477731 9.431348 9.301755 40 H 7.146557 11.589615 8.227536 9.030650 8.966983 41 H 4.951616 9.307135 5.954972 6.581890 6.552254 42 H 4.939451 6.221534 2.325731 3.301909 4.060159 43 H 3.929623 6.712466 3.888061 2.528953 3.470347 6 7 8 9 10 6 N 0.000000 7 N 2.262092 0.000000 8 N 2.188115 1.350192 0.000000 9 N 8.015716 6.939203 6.040688 0.000000 10 N 15.574201 14.368279 13.543712 7.602760 0.000000 11 C 1.358486 1.319688 2.078877 8.014566 15.529199 12 C 1.318346 2.206346 1.347317 6.805464 14.332495 13 C 3.592080 2.426907 1.439303 4.686916 12.127257 14 C 4.342329 3.388852 2.480339 3.777766 11.371358 15 C 4.478740 3.300749 2.945568 4.636272 12.047393 16 C 4.447750 3.841345 3.550952 5.560267 12.888103 17 C 5.148688 4.461845 4.538813 6.599413 13.669067 18 C 5.860394 4.689834 5.036773 6.838803 13.638257 19 C 5.830667 4.211901 4.586361 6.121433 12.877640 20 C 5.183101 3.486754 3.575335 5.032592 12.098860 21 C 5.769771 4.601691 3.771975 2.380569 9.930097 22 C 6.748244 5.845362 4.859340 1.338456 8.898252 23 C 8.479394 7.985710 6.832374 2.305309 7.766808 24 C 8.880779 8.030116 7.015193 1.342183 6.858134 25 C 10.302153 9.335706 8.376955 2.436561 5.387227 26 C 11.298429 10.500107 9.460972 3.716463 4.825754 27 C 12.616533 11.720541 10.727354 4.856703 3.501494 28 C 13.024336 11.905129 11.029262 5.057774 2.591671 29 C 12.176789 10.897087 10.120436 4.211855 3.515486 30 C 10.807934 9.577132 8.770588 2.827336 4.835565 31 C 14.427953 13.255452 12.410743 6.455700 1.161783 32 H 2.150671 2.098391 3.121002 8.961568 16.441533 33 H 2.149028 3.232802 2.134258 6.596845 14.029083 34 H 4.253408 4.194273 3.667419 5.769000 13.121779 35 H 6.706796 5.600096 6.054391 7.746006 14.277813 36 H 6.276635 4.756200 4.183230 2.556286 9.724262 37 H 9.199833 8.885478 7.680348 3.342445 7.705274 38 H 11.143807 10.558130 9.432741 4.075478 5.623506 39 H 13.415223 12.625632 11.584423 5.821226 3.476690 40 H 12.675043 11.243001 10.572791 4.850051 3.501281 41 H 10.211061 8.829947 8.128932 2.460624 5.658160 42 H 4.202276 2.489117 2.049081 4.793097 12.001798 43 H 3.981589 3.227492 2.077771 4.584427 11.853203 11 12 13 14 15 11 C 0.000000 12 C 2.086063 0.000000 13 C 3.462130 2.518669 0.000000 14 C 4.319483 3.263310 1.546440 0.000000 15 C 4.170666 3.766391 2.558866 1.567908 0.000000 16 C 4.323699 3.953368 3.586861 2.568679 1.398071 17 C 4.816117 4.950580 4.731451 3.842070 2.402368 18 C 5.221307 5.716301 5.118016 4.371752 2.803860 19 C 5.043084 5.540156 4.427639 3.844928 2.401106 20 C 4.518857 4.643985 3.156517 2.585614 1.394913 21 C 5.670520 4.646657 2.500874 1.474587 2.423638 22 C 6.836693 5.530658 3.583654 2.568856 3.609784 23 C 8.836053 7.198561 5.653293 4.736805 5.838831 24 C 9.031375 7.620292 5.697886 4.792809 5.752724 25 C 10.392673 9.044749 7.015167 6.159466 7.024085 26 C 11.501173 10.013047 8.131282 7.295795 8.238241 27 C 12.765536 11.335304 9.366061 8.553602 9.431041 28 C 13.029992 11.775882 9.627828 8.835376 9.578245 29 C 12.068583 10.970994 8.710903 7.928791 8.561843 30 C 10.726483 9.601087 7.371286 6.556144 7.232277 31 C 14.402619 13.183628 10.999554 10.229286 10.930965 32 H 1.081525 3.129943 4.449141 5.276676 4.922749 33 H 3.146606 1.080373 2.850279 3.372001 4.160948 34 H 4.461458 3.713539 3.816109 2.793079 2.178175 35 H 6.026058 6.684603 6.194776 5.454033 3.886613 36 H 5.950095 5.255961 2.905636 2.192949 2.666379 37 H 9.664250 7.918857 6.566732 5.682957 6.799950 38 H 11.473292 9.846168 8.170931 7.343474 8.381545 39 H 13.634102 12.120817 10.245773 9.443177 10.366698 40 H 12.458785 11.511917 9.164906 8.421588 8.929886 41 H 10.019439 9.056110 6.736551 5.940333 6.489040 42 H 3.737626 3.333135 1.088300 2.173923 2.827652 43 H 4.104465 2.772900 1.093321 2.150262 3.492435 16 17 18 19 20 16 C 0.000000 17 C 1.387012 0.000000 18 C 2.431437 1.397946 0.000000 19 C 2.767349 2.373309 1.375244 0.000000 20 C 2.401144 2.742289 2.392115 1.364595 0.000000 21 C 3.542115 4.678726 4.978212 4.250200 2.985800 22 C 4.482065 5.652883 6.071087 5.457784 4.278842 23 C 6.421067 7.608251 8.204303 7.756794 6.650023 24 C 6.527605 7.609417 7.973768 7.361748 6.290538 25 C 7.829487 8.820932 9.063242 8.393502 7.399106 26 C 8.957156 9.984844 10.319762 9.716711 8.713906 27 C 10.179405 11.143407 11.386234 10.741705 9.794792 28 C 10.410846 11.272596 11.344264 10.610991 9.744843 29 C 9.464447 10.261803 10.219280 9.418097 8.593372 30 C 8.139732 8.995382 9.022425 8.237540 7.344797 31 C 11.769446 12.582600 12.592069 11.840998 11.026797 32 H 4.978953 5.209580 5.466272 5.363014 5.075233 33 H 4.280193 5.421061 6.334288 6.208501 5.230184 34 H 1.083460 2.127946 3.397160 3.849157 3.400182 35 H 3.398669 2.146910 1.088947 2.173031 3.392473 36 H 3.943213 4.861326 4.849367 3.888818 2.678447 37 H 7.275660 8.466554 9.141616 8.766212 7.677439 38 H 9.007297 10.104270 10.577612 10.059028 9.013737 39 H 11.065534 12.053876 12.356708 11.752845 10.794801 40 H 9.876336 10.574976 10.391319 9.529885 8.795635 41 H 7.466442 8.253764 8.167533 7.311952 6.457450 42 H 4.056896 5.015376 5.103997 4.170465 2.915264 43 H 4.452174 5.689298 6.160751 5.479042 4.172324 21 22 23 24 25 21 C 0.000000 22 C 1.385475 0.000000 23 C 3.800544 2.430398 0.000000 24 C 3.534201 2.225524 1.397333 0.000000 25 C 4.808565 3.604275 2.549934 1.471098 0.000000 26 C 6.028195 4.732043 3.020576 2.508306 1.400790 27 C 7.224244 5.987568 4.404563 3.777165 2.421163 28 C 7.416470 6.330153 5.216237 4.266465 2.795596 29 C 6.469206 5.543483 4.965160 3.756498 2.421124 30 C 5.104106 4.159175 3.788864 2.477692 1.401155 31 C 8.795576 7.743945 6.621098 5.696397 4.225548 32 H 6.597146 7.814834 9.871951 10.022042 11.363241 33 H 4.658610 5.295479 6.651669 7.246110 8.691860 34 H 3.871278 4.588768 6.231823 6.568679 7.936383 35 H 6.004238 7.051875 9.128718 8.863600 9.888090 36 H 1.085081 2.090950 4.466070 3.874246 4.926734 37 H 4.846881 3.493094 1.081402 2.233476 2.939415 38 H 6.212719 4.848850 2.716703 2.745629 2.165591 39 H 8.161396 6.878827 5.061413 4.654494 3.405400 40 H 6.948727 6.184216 5.910414 4.625048 3.405598 41 H 4.468628 3.764405 4.059019 2.664771 2.146872 42 H 2.701672 3.907723 6.125712 5.930498 7.122117 43 H 2.780441 3.511298 5.254354 5.421137 6.734074 26 27 28 29 30 26 C 0.000000 27 C 1.385431 0.000000 28 C 2.410082 1.400773 0.000000 29 C 2.789268 2.426538 1.401056 0.000000 30 C 2.415485 2.789315 2.410048 1.385043 0.000000 31 C 3.716686 2.450557 1.429953 2.452649 3.717782 32 H 12.503769 13.751281 13.966345 12.960790 11.633366 33 H 9.546907 10.898031 11.454988 10.759890 9.390109 34 H 8.949838 10.228289 10.600532 9.767178 8.421807 35 H 11.140942 12.158989 12.060873 10.918603 9.779050 36 H 6.254106 7.323191 7.310128 6.216031 4.918997 37 H 2.890264 4.223062 5.269275 5.303263 4.312736 38 H 1.084967 2.130262 3.386149 3.874111 3.406062 39 H 2.148437 1.084532 2.156494 3.408128 3.873826 40 H 3.873904 3.408111 2.156711 1.084654 2.148279 41 H 3.393829 3.873514 3.397260 2.147855 1.084283 42 H 8.322155 9.470867 9.582878 8.565429 7.280747 43 H 7.739460 8.989330 9.350988 8.542829 7.219040 31 32 33 34 35 31 C 0.000000 32 H 15.324670 0.000000 33 H 12.873923 4.162186 0.000000 34 H 11.986582 5.190940 3.813379 0.000000 35 H 13.263379 6.124939 7.323339 4.266596 0.000000 36 H 8.626145 6.781790 5.437878 4.509221 5.820532 37 H 6.601662 10.715684 7.266785 6.977235 10.049448 38 H 4.578912 12.506561 9.276003 8.870337 11.430085 39 H 2.670548 14.639335 11.617885 11.046642 13.131206 40 H 2.673656 13.300115 11.388056 10.279929 11.030188 41 H 4.597555 10.880289 8.956403 7.862606 8.910552 42 H 10.904843 4.578729 3.834178 4.521315 6.142211 43 H 10.724898 5.131394 2.770325 4.499987 7.244397 36 37 38 39 40 36 H 0.000000 37 H 5.544513 0.000000 38 H 6.610580 2.221861 0.000000 39 H 8.325558 4.668785 2.454329 0.000000 40 H 6.538055 6.327958 4.958709 4.301990 0.000000 41 H 4.106201 4.792674 4.298723 4.958039 2.482320 42 H 2.680581 7.102820 8.491131 10.402842 8.904209 43 H 3.325819 6.087570 7.695527 9.809922 9.076153 41 42 43 41 H 0.000000 42 H 6.541969 0.000000 43 H 6.706508 1.783705 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): 0.3177963 0.0584218 0.0553339 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 2805.2718131251 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.002042 -0.000704 -0.000011 Rot= 1.000000 -0.000020 -0.000014 -0.000082 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1913 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2337 1461. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08909855 A.U. after 10 cycles NFock= 10 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 0.000051402 -0.000110582 -0.000077743 2 9 0.000080139 0.000061234 0.000100235 3 9 -0.000063442 0.000100570 -0.000092668 4 8 -0.000085163 -0.000253454 0.000081231 5 1 0.000068261 0.000013759 -0.000073025 6 7 -0.000133986 -0.000148915 0.000082466 7 7 -0.000132726 0.000179542 -0.000021401 8 7 0.000021010 -0.000024302 -0.000005034 9 7 0.000016357 0.000018333 -0.000129794 10 7 0.000015080 0.000489984 -0.000153553 11 6 0.000127289 -0.000037939 0.000262716 12 6 0.000061488 -0.000051857 -0.000241971 13 6 0.000055617 0.000005374 -0.000072901 14 6 0.000206097 0.000346138 -0.000160692 15 6 -0.000104996 -0.000276956 0.000007744 16 6 0.000026418 0.000060417 0.000052291 17 6 -0.000074982 -0.000227708 -0.000106986 18 6 0.000048873 0.000247625 0.000038504 19 6 0.000022908 -0.000179074 -0.000017347 20 6 -0.000061959 0.000308967 0.000036808 21 6 -0.000073008 0.000024699 0.000108034 22 6 -0.000077104 0.000121499 0.000087953 23 6 -0.000038066 0.000059150 0.000108999 24 6 0.000037782 -0.000131700 -0.000039780 25 6 0.000016686 -0.000019140 -0.000006092 26 6 -0.000034229 0.000029993 0.000087833 27 6 0.000004324 -0.000119798 0.000052044 28 6 -0.000002096 0.000648817 -0.000158707 29 6 0.000050781 -0.000099384 -0.000146320 30 6 -0.000025338 0.000155472 0.000040798 31 6 -0.000018392 -0.001071592 0.000308438 32 1 -0.000015251 -0.000009655 0.000042579 33 1 0.000010194 0.000009621 -0.000021406 34 1 0.000005127 -0.000026029 -0.000026559 35 1 -0.000003917 -0.000001360 0.000015197 36 1 0.000031363 -0.000051389 0.000025936 37 1 -0.000001391 0.000021766 -0.000001348 38 1 -0.000010767 0.000015372 0.000020375 39 1 0.000003387 0.000001526 -0.000006303 40 1 0.000005415 0.000003237 -0.000015427 41 1 -0.000001410 -0.000017863 0.000011916 42 1 0.000005058 -0.000068243 0.000032534 43 1 -0.000012833 0.000003845 -0.000029573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071592 RMS 0.000155548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126414 RMS 0.000101264 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= 3.07D-06 DEPred=-8.22D-06 R=-3.74D-01 Trust test=-3.74D-01 RLast= 2.23D-02 DXMaxT set to 9.99D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00815 0.01031 0.01149 0.01197 Eigenvalues --- 0.01322 0.01441 0.01563 0.01665 0.01693 Eigenvalues --- 0.01726 0.01795 0.01833 0.01981 0.02045 Eigenvalues --- 0.02078 0.02078 0.02119 0.02134 0.02139 Eigenvalues --- 0.02147 0.02181 0.02182 0.02202 0.02212 Eigenvalues --- 0.02215 0.02223 0.02256 0.02277 0.02294 Eigenvalues --- 0.02327 0.02458 0.02475 0.02523 0.02546 Eigenvalues --- 0.03242 0.04329 0.05150 0.05567 0.07119 Eigenvalues --- 0.07185 0.08157 0.09429 0.11727 0.12873 Eigenvalues --- 0.15657 0.15970 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16014 0.16023 Eigenvalues --- 0.16288 0.17069 0.19996 0.21949 0.22225 Eigenvalues --- 0.22773 0.22983 0.23464 0.23611 0.23690 Eigenvalues --- 0.23711 0.23901 0.24663 0.24914 0.24954 Eigenvalues --- 0.24976 0.24992 0.24999 0.25476 0.25684 Eigenvalues --- 0.26666 0.27829 0.28238 0.29278 0.33784 Eigenvalues --- 0.34319 0.34610 0.34940 0.35071 0.35217 Eigenvalues --- 0.35333 0.35373 0.35424 0.35453 0.35540 Eigenvalues --- 0.35615 0.35790 0.35808 0.35875 0.36213 Eigenvalues --- 0.39888 0.41028 0.41705 0.42439 0.43009 Eigenvalues --- 0.43828 0.44203 0.44402 0.45520 0.45647 Eigenvalues --- 0.46322 0.46717 0.46770 0.46782 0.48225 Eigenvalues --- 0.48736 0.49936 0.51604 0.51975 0.52441 Eigenvalues --- 0.53086 0.54085 0.54528 0.56097 0.57419 Eigenvalues --- 0.59764 0.63551 1.26709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.94974055D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48894 0.63235 -0.12129 Iteration 1 RMS(Cart)= 0.00233561 RMS(Int)= 0.00001536 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34886 0.00010 -0.00009 0.00028 0.00019 3.34905 R2 3.19785 0.00008 -0.00011 0.00032 0.00021 3.19805 R3 2.53611 -0.00014 0.00014 -0.00032 -0.00018 2.53593 R4 2.57590 -0.00004 -0.00021 0.00020 -0.00001 2.57589 R5 1.82591 -0.00007 -0.00025 0.00040 0.00015 1.82605 R6 2.66042 0.00024 -0.00019 0.00046 0.00028 2.66070 R7 2.56717 0.00006 0.00005 -0.00006 -0.00000 2.56716 R8 2.49131 -0.00024 -0.00010 -0.00001 -0.00011 2.49120 R9 2.55149 -0.00007 -0.00027 0.00035 0.00008 2.55157 R10 2.49385 -0.00006 0.00001 -0.00005 -0.00004 2.49381 R11 2.54606 0.00012 0.00001 0.00009 0.00010 2.54616 R12 2.71989 -0.00009 0.00009 -0.00023 -0.00013 2.71976 R13 2.52932 -0.00011 0.00004 -0.00014 -0.00009 2.52922 R14 2.53636 0.00005 0.00019 -0.00022 -0.00003 2.53633 R15 2.19545 0.00002 0.00003 -0.00004 -0.00001 2.19544 R16 2.04379 -0.00004 -0.00010 0.00011 0.00001 2.04380 R17 2.04161 -0.00002 -0.00007 0.00010 0.00003 2.04164 R18 2.92235 -0.00004 0.00004 -0.00012 -0.00008 2.92227 R19 2.05659 -0.00006 -0.00004 0.00003 -0.00001 2.05658 R20 2.06608 -0.00003 -0.00006 0.00009 0.00003 2.06611 R21 2.96292 0.00010 0.00039 -0.00047 -0.00008 2.96284 R22 2.78657 0.00011 -0.00011 0.00027 0.00015 2.78672 R23 2.64197 -0.00002 -0.00004 0.00005 0.00001 2.64198 R24 2.63600 0.00035 -0.00006 0.00028 0.00022 2.63622 R25 2.62107 -0.00001 -0.00004 0.00006 0.00002 2.62109 R26 2.04744 0.00003 -0.00008 0.00014 0.00006 2.04751 R27 2.64174 0.00013 0.00001 0.00007 0.00008 2.64181 R28 2.59883 -0.00013 0.00008 -0.00026 -0.00018 2.59865 R29 2.05781 -0.00001 -0.00004 0.00005 0.00001 2.05782 R30 2.57871 -0.00010 0.00004 -0.00014 -0.00010 2.57861 R31 2.61817 -0.00001 0.00026 -0.00034 -0.00008 2.61809 R32 2.05051 -0.00005 -0.00000 -0.00004 -0.00004 2.05046 R33 2.64058 -0.00008 -0.00003 -0.00005 -0.00009 2.64049 R34 2.04355 -0.00002 -0.00002 0.00003 0.00000 2.04356 R35 2.77997 0.00004 0.00004 -0.00003 0.00001 2.77999 R36 2.64711 0.00005 0.00005 -0.00005 0.00000 2.64711 R37 2.64780 0.00007 -0.00007 0.00013 0.00006 2.64786 R38 2.61809 -0.00009 0.00008 -0.00017 -0.00009 2.61800 R39 2.05029 -0.00002 -0.00008 0.00011 0.00003 2.05033 R40 2.64708 0.00002 -0.00005 0.00008 0.00003 2.64710 R41 2.04947 -0.00001 -0.00005 0.00008 0.00003 2.04950 R42 2.64761 0.00007 0.00001 0.00002 0.00003 2.64764 R43 2.70222 -0.00006 0.00001 -0.00004 -0.00004 2.70218 R44 2.61735 -0.00008 0.00007 -0.00013 -0.00006 2.61729 R45 2.04970 0.00000 -0.00006 0.00010 0.00004 2.04974 R46 2.04900 -0.00002 -0.00002 0.00002 0.00000 2.04900 A1 1.55458 -0.00004 0.00024 -0.00037 -0.00014 1.55444 A2 1.89947 0.00001 0.00029 -0.00051 -0.00023 1.89924 A3 1.78692 -0.00009 -0.00071 0.00085 0.00014 1.78707 A4 1.78489 -0.00018 -0.00077 0.00085 0.00008 1.78497 A5 1.91557 0.00008 0.00040 -0.00048 -0.00007 1.91550 A6 2.10989 -0.00011 -0.00018 0.00008 -0.00010 2.10979 A7 2.25682 0.00003 -0.00024 0.00040 0.00017 2.25699 A8 1.95901 -0.00001 0.00024 -0.00031 -0.00008 1.95893 A9 2.01165 0.00018 0.00089 -0.00100 -0.00011 2.01154 A10 2.15074 -0.00008 -0.00042 0.00049 0.00006 2.15080 A11 2.12077 -0.00010 -0.00046 0.00050 0.00005 2.12082 A12 1.92572 0.00001 0.00018 -0.00022 -0.00004 1.92568 A13 2.21601 -0.00002 -0.00009 0.00006 -0.00003 2.21599 A14 2.14145 0.00001 -0.00009 0.00016 0.00007 2.14152 A15 1.95996 -0.00009 0.00009 -0.00020 -0.00011 1.95985 A16 1.87646 0.00005 -0.00008 0.00023 0.00015 1.87661 A17 1.91101 0.00001 -0.00003 -0.00002 -0.00005 1.91096 A18 1.91949 0.00004 0.00002 0.00007 0.00009 1.91958 A19 1.88242 0.00002 0.00010 -0.00020 -0.00011 1.88232 A20 1.91448 -0.00002 -0.00010 0.00013 0.00002 1.91450 A21 1.83849 -0.00010 -0.00010 -0.00013 -0.00022 1.83827 A22 1.94844 -0.00004 -0.00025 0.00008 -0.00018 1.94826 A23 1.95805 -0.00000 0.00086 -0.00139 -0.00054 1.95751 A24 1.92852 0.00014 -0.00032 0.00077 0.00045 1.92897 A25 1.95005 0.00006 -0.00036 0.00080 0.00043 1.95048 A26 1.84257 -0.00004 0.00016 -0.00009 0.00007 1.84264 A27 2.09259 -0.00020 -0.00026 0.00014 -0.00012 2.09247 A28 2.11944 0.00028 0.00017 0.00003 0.00019 2.11964 A29 2.06938 -0.00008 0.00012 -0.00020 -0.00008 2.06930 A30 2.08070 0.00006 0.00010 -0.00002 0.00008 2.08078 A31 2.13342 -0.00001 -0.00026 0.00033 0.00007 2.13349 A32 2.06683 -0.00004 0.00023 -0.00042 -0.00019 2.06664 A33 2.06799 -0.00001 -0.00003 0.00006 0.00003 2.06803 A34 2.09040 0.00002 0.00010 -0.00011 -0.00001 2.09039 A35 2.12288 -0.00001 -0.00012 0.00012 -0.00000 2.12287 A36 2.05417 -0.00003 -0.00008 -0.00004 -0.00012 2.05405 A37 2.07436 0.00002 0.00000 0.00007 0.00008 2.07444 A38 2.15222 0.00001 0.00006 -0.00002 0.00003 2.15225 A39 2.12298 0.00012 0.00021 0.00004 0.00026 2.12324 A40 2.06386 0.00021 0.00021 -0.00001 0.00020 2.06406 A41 2.10761 -0.00016 0.00007 -0.00017 -0.00010 2.10751 A42 2.11083 -0.00006 -0.00027 0.00016 -0.00012 2.11071 A43 2.23076 -0.00002 0.00086 -0.00119 -0.00033 2.23042 A44 2.04358 0.00003 -0.00039 0.00060 0.00021 2.04379 A45 2.00876 -0.00001 -0.00046 0.00059 0.00012 2.00888 A46 1.96571 0.00003 -0.00029 0.00040 0.00011 1.96582 A47 2.18994 -0.00001 0.00049 -0.00067 -0.00018 2.18976 A48 2.12636 -0.00002 -0.00018 0.00024 0.00005 2.12641 A49 1.94557 -0.00000 -0.00004 0.00005 0.00000 1.94557 A50 2.10110 0.00001 -0.00009 0.00017 0.00008 2.10118 A51 2.23647 -0.00001 0.00012 -0.00020 -0.00008 2.23638 A52 1.99985 0.00003 -0.00014 0.00024 0.00010 1.99996 A53 2.09345 -0.00000 0.00010 -0.00018 -0.00008 2.09337 A54 2.18982 -0.00003 0.00005 -0.00007 -0.00003 2.18979 A55 2.12395 -0.00002 -0.00004 0.00006 0.00003 2.12397 A56 2.08054 0.00002 0.00002 -0.00001 0.00001 2.08055 A57 2.07870 0.00000 0.00002 -0.00006 -0.00003 2.07866 A58 2.10625 0.00004 0.00001 0.00005 0.00006 2.10631 A59 2.10606 0.00000 0.00003 -0.00005 -0.00003 2.10603 A60 2.07085 -0.00004 -0.00004 0.00001 -0.00003 2.07082 A61 2.09031 -0.00003 -0.00008 0.00009 0.00001 2.09031 A62 2.10117 0.00001 0.00002 0.00001 0.00003 2.10120 A63 2.09170 0.00002 0.00006 -0.00010 -0.00003 2.09167 A64 2.09451 0.00001 0.00010 -0.00018 -0.00007 2.09444 A65 2.09303 -0.00025 -0.00018 -0.00001 -0.00020 2.09283 A66 2.09564 0.00024 0.00008 0.00019 0.00027 2.09591 A67 2.09039 0.00002 -0.00005 0.00014 0.00009 2.09047 A68 2.09148 0.00001 0.00008 -0.00013 -0.00006 2.09142 A69 2.10132 -0.00003 -0.00003 -0.00001 -0.00003 2.10129 A70 2.10622 -0.00004 -0.00000 -0.00005 -0.00005 2.10617 A71 2.07584 0.00001 0.00006 -0.00010 -0.00004 2.07579 A72 2.10113 0.00003 -0.00005 0.00014 0.00009 2.10122 A73 3.12736 0.00113 0.00979 0.00534 0.01513 3.14249 A74 3.14068 0.00004 0.00065 -0.00015 0.00050 3.14119 D1 -0.00474 0.00001 -0.00124 0.00180 0.00055 -0.00418 D2 3.08536 -0.00001 -0.00087 0.00113 0.00026 3.08561 D3 -0.00181 -0.00001 0.00114 -0.00168 -0.00054 -0.00235 D4 3.12970 -0.00000 0.00043 -0.00065 -0.00022 3.12948 D5 -2.88896 0.00002 -0.00048 0.00149 0.00102 -2.88795 D6 -0.79526 0.00010 -0.00107 0.00239 0.00132 -0.79393 D7 1.26899 0.00001 -0.00046 0.00140 0.00094 1.26993 D8 0.00388 -0.00008 -0.00138 0.00102 -0.00036 0.00352 D9 3.13726 0.00001 0.00032 -0.00036 -0.00004 3.13722 D10 -0.00625 0.00004 0.00061 -0.00039 0.00022 -0.00603 D11 3.13477 0.00003 0.00065 -0.00063 0.00002 3.13479 D12 -0.00403 -0.00004 -0.00105 0.00086 -0.00018 -0.00421 D13 -3.10415 -0.00004 -0.00075 0.00065 -0.00010 -3.10425 D14 0.00005 0.00008 0.00153 -0.00118 0.00035 0.00040 D15 -3.13348 -0.00000 -0.00014 0.00017 0.00002 -3.13345 D16 0.00684 0.00000 0.00028 -0.00031 -0.00003 0.00682 D17 -3.13421 0.00002 0.00024 -0.00008 0.00016 -3.13404 D18 3.10244 -0.00001 -0.00005 -0.00008 -0.00013 3.10231 D19 -0.03861 0.00000 -0.00009 0.00015 0.00006 -0.03855 D20 1.78368 0.00002 -0.00028 0.00048 0.00021 1.78389 D21 -0.33003 -0.00000 -0.00030 0.00037 0.00006 -0.32997 D22 -2.40892 -0.00001 -0.00012 0.00009 -0.00003 -2.40895 D23 -1.30746 0.00003 0.00007 0.00025 0.00032 -1.30714 D24 2.86200 0.00001 0.00005 0.00013 0.00017 2.86218 D25 0.78312 -0.00000 0.00023 -0.00015 0.00008 0.78320 D26 0.01022 -0.00000 0.00099 -0.00140 -0.00041 0.00981 D27 -3.08201 0.00001 0.00062 -0.00073 -0.00011 -3.08213 D28 -0.01188 -0.00001 -0.00011 0.00010 -0.00001 -0.01189 D29 3.14130 -0.00000 -0.00034 0.00047 0.00012 3.14142 D30 1.14317 -0.00002 -0.00094 0.00135 0.00041 1.14358 D31 -0.96365 0.00001 -0.00040 0.00092 0.00052 -0.96313 D32 -3.00961 -0.00006 -0.00016 0.00003 -0.00013 -3.00974 D33 -3.05120 0.00001 -0.00096 0.00156 0.00059 -3.05060 D34 1.12517 0.00004 -0.00043 0.00112 0.00070 1.12586 D35 -0.92079 -0.00003 -0.00019 0.00024 0.00005 -0.92074 D36 -0.96397 0.00002 -0.00102 0.00163 0.00061 -0.96336 D37 -3.07079 0.00005 -0.00049 0.00120 0.00071 -3.07008 D38 1.16644 -0.00002 -0.00025 0.00031 0.00007 1.16650 D39 -0.05173 -0.00001 0.00108 -0.00259 -0.00151 -0.05324 D40 -3.12844 -0.00002 0.00064 -0.00201 -0.00138 -3.12982 D41 1.98816 -0.00008 0.00060 -0.00221 -0.00161 1.98655 D42 -1.08855 -0.00008 0.00015 -0.00163 -0.00148 -1.09003 D43 -2.18383 0.00004 0.00008 -0.00088 -0.00080 -2.18463 D44 1.02264 0.00003 -0.00037 -0.00030 -0.00067 1.02197 D45 0.10095 -0.00001 0.00160 -0.00233 -0.00073 0.10022 D46 -3.02547 -0.00002 0.00123 -0.00190 -0.00067 -3.02614 D47 -1.95920 0.00008 0.00140 -0.00178 -0.00038 -1.95959 D48 1.19756 0.00007 0.00102 -0.00135 -0.00033 1.19724 D49 2.22687 -0.00009 0.00190 -0.00311 -0.00121 2.22566 D50 -0.89955 -0.00010 0.00152 -0.00267 -0.00115 -0.90071 D51 -3.10271 -0.00001 -0.00024 0.00032 0.00007 -3.10263 D52 -0.03404 -0.00002 0.00079 -0.00137 -0.00058 -0.03462 D53 -0.02414 0.00001 0.00019 -0.00023 -0.00004 -0.02419 D54 3.04453 0.00000 0.00123 -0.00193 -0.00070 3.04383 D55 0.06128 0.00002 0.00052 -0.00037 0.00014 0.06143 D56 -3.12527 -0.00001 0.00062 -0.00093 -0.00031 -3.12558 D57 -3.01627 0.00001 0.00009 0.00018 0.00028 -3.01599 D58 0.08036 -0.00001 0.00020 -0.00037 -0.00018 0.08019 D59 -3.14103 0.00000 0.00040 -0.00045 -0.00005 -3.14108 D60 -0.06601 -0.00000 -0.00051 0.00071 0.00019 -0.06582 D61 0.07069 0.00001 -0.00058 0.00115 0.00057 0.07126 D62 -3.13748 0.00001 -0.00149 0.00230 0.00081 -3.13667 D63 -3.10981 -0.00000 -0.00052 0.00063 0.00012 -3.10970 D64 0.10426 0.00000 -0.00025 0.00041 0.00016 0.10442 D65 0.09919 0.00000 0.00041 -0.00054 -0.00013 0.09906 D66 -2.96993 0.00001 0.00068 -0.00077 -0.00009 -2.97001 D67 -0.04234 -0.00000 -0.00001 -0.00008 -0.00009 -0.04243 D68 3.02328 -0.00001 -0.00029 0.00016 -0.00013 3.02315 D69 3.04858 -0.00001 -0.00019 -0.00003 -0.00021 3.04837 D70 -0.04692 0.00001 -0.00029 0.00053 0.00024 -0.04668 D71 0.08232 0.00001 0.00015 -0.00008 0.00007 0.08239 D72 -3.11523 -0.00000 0.00055 -0.00080 -0.00025 -3.11548 D73 -3.07419 0.00002 0.00052 -0.00050 0.00002 -3.07418 D74 0.01144 0.00000 0.00092 -0.00123 -0.00030 0.01114 D75 0.00816 0.00001 -0.00086 0.00130 0.00044 0.00860 D76 3.13743 0.00001 -0.00061 0.00091 0.00030 3.13773 D77 -3.12237 0.00000 -0.00008 0.00017 0.00009 -3.12228 D78 0.00690 -0.00000 0.00017 -0.00022 -0.00005 0.00685 D79 -3.05376 -0.00001 0.00074 -0.00132 -0.00058 -3.05434 D80 0.08706 -0.00001 0.00064 -0.00114 -0.00050 0.08655 D81 0.10076 -0.00001 0.00048 -0.00091 -0.00043 0.10033 D82 -3.04161 -0.00001 0.00038 -0.00073 -0.00035 -3.04196 D83 -3.13858 0.00000 -0.00005 0.00009 0.00004 -3.13854 D84 0.01094 -0.00000 -0.00004 0.00007 0.00003 0.01097 D85 0.00379 -0.00000 0.00005 -0.00009 -0.00004 0.00375 D86 -3.12988 -0.00000 0.00006 -0.00011 -0.00005 -3.12993 D87 3.13889 -0.00000 0.00006 -0.00010 -0.00004 3.13886 D88 -0.00173 -0.00000 0.00011 -0.00018 -0.00007 -0.00180 D89 -0.00345 0.00000 -0.00004 0.00008 0.00004 -0.00341 D90 3.13911 0.00000 0.00001 -0.00001 0.00000 3.13912 D91 -0.00144 0.00000 -0.00002 0.00004 0.00002 -0.00141 D92 -3.14022 -0.00000 -0.00002 0.00002 -0.00000 -3.14022 D93 3.13238 0.00000 -0.00003 0.00007 0.00004 3.13242 D94 -0.00640 0.00000 -0.00002 0.00004 0.00002 -0.00638 D95 -0.00129 -0.00000 -0.00002 0.00001 -0.00001 -0.00130 D96 -3.14148 -0.00000 0.00000 -0.00006 -0.00005 -3.14154 D97 3.13750 0.00000 -0.00002 0.00004 0.00001 3.13752 D98 -0.00269 -0.00000 -0.00000 -0.00003 -0.00003 -0.00272 D99 0.00162 0.00000 0.00003 -0.00002 0.00001 0.00163 D100 -3.14077 -0.00000 0.00001 -0.00002 -0.00001 -3.14078 D101 -3.14137 0.00000 0.00001 0.00005 0.00005 -3.14132 D102 -0.00058 0.00000 -0.00001 0.00005 0.00004 -0.00054 D103 0.00078 -0.00000 -0.00000 -0.00002 -0.00002 0.00075 D104 3.14138 -0.00000 -0.00005 0.00006 0.00001 3.14139 D105 -3.14001 -0.00000 0.00002 -0.00002 -0.00001 -3.14002 D106 0.00059 0.00000 -0.00003 0.00006 0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.001126 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.024369 0.000006 NO RMS Displacement 0.002336 0.000004 NO Predicted change in Energy=-9.636582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188702 5.346352 7.723468 2 9 0 -0.332139 7.420313 1.475918 3 9 0 2.979146 10.159280 4.814625 4 8 0 2.736913 5.925267 5.046849 5 1 0 1.787625 5.747632 5.014541 6 7 0 5.130456 6.097256 1.600508 7 7 0 4.905559 8.153359 2.516195 8 7 0 4.747750 7.195025 3.454186 9 7 0 1.892179 7.715334 8.751959 10 7 0 -0.116009 9.171029 15.935967 11 6 0 5.132362 7.444535 1.426400 12 6 0 4.880092 5.978930 2.889383 13 6 0 4.430425 7.538672 4.815290 14 6 0 2.935747 7.315794 5.143340 15 6 0 2.028489 8.100692 4.133874 16 6 0 1.210264 7.400238 3.242533 17 6 0 0.448460 8.107363 2.324132 18 6 0 0.418438 9.505014 2.317860 19 6 0 1.263627 10.166167 3.177840 20 6 0 2.071269 9.492366 4.047138 21 6 0 2.585552 7.836412 6.477870 22 6 0 2.215339 7.114134 7.600673 23 6 0 1.742688 5.493759 9.349304 24 6 0 1.635986 6.833670 9.730966 25 6 0 1.263009 7.312362 11.071075 26 6 0 1.088428 6.430540 12.145379 27 6 0 0.733473 6.903942 13.398053 28 6 0 0.548315 8.278358 13.595289 29 6 0 0.723634 9.169148 12.528161 30 6 0 1.078154 8.685547 11.279684 31 6 0 0.181991 8.770358 14.886975 32 1 0 5.312698 7.918465 0.471110 33 1 0 4.785723 5.061009 3.451300 34 1 0 1.198661 6.317754 3.197236 35 1 0 -0.312780 10.012168 1.690219 36 1 0 2.602788 8.913449 6.608438 37 1 0 1.569571 4.612154 9.951165 38 1 0 1.235613 5.363517 12.015025 39 1 0 0.600794 6.217068 14.226813 40 1 0 0.580277 10.232921 12.684217 41 1 0 1.216244 9.365943 10.446819 42 1 0 4.690410 8.585776 4.957995 43 1 0 5.019077 6.916929 5.495222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048960 0.000000 3 F 5.678947 5.441830 0.000000 4 O 2.792841 4.940222 4.247290 0.000000 5 H 2.767702 4.451192 4.574093 0.966305 0.000000 6 N 6.834355 5.621917 5.608808 4.199512 4.790864 7 N 6.509707 5.390085 3.607987 4.008944 4.663772 8 N 5.309716 5.456150 3.710197 2.862225 3.645819 9 N 2.599576 7.614159 4.759935 4.200685 4.225054 10 N 9.347994 14.567249 11.586237 11.715247 11.602630 11 C 7.260893 5.464779 4.846261 4.599348 5.190520 12 C 5.568852 5.589528 4.979506 3.041506 3.759408 13 C 4.276574 5.817855 2.995630 2.350464 3.198737 14 C 3.330741 4.913247 2.862752 1.407982 1.947795 15 C 4.527388 3.619422 2.367478 2.463304 2.523981 16 C 5.025392 2.345280 3.634932 2.785992 2.490876 17 C 6.309076 1.341954 4.100889 4.172738 3.820993 18 C 7.046197 2.370277 3.635810 5.063329 4.823347 19 C 6.689477 3.603155 2.371100 4.863024 4.813677 20 C 5.542438 4.084232 1.363103 3.763868 3.878061 21 C 2.812365 5.805651 2.883924 2.392322 2.672268 22 C 1.772242 6.640483 4.197425 2.864866 2.956069 23 C 1.692337 8.367003 6.622631 4.436868 4.342424 24 C 2.558840 8.506673 6.085571 4.896753 4.842225 25 C 3.991062 9.727445 7.084718 6.355133 6.277356 26 C 4.683948 10.809027 8.439092 7.304925 7.197506 27 C 6.061741 11.980797 9.450689 8.643737 8.528281 28 C 6.765044 12.181568 9.303057 9.132514 9.031595 29 C 6.312311 11.239447 8.097305 8.399172 8.324262 30 C 5.003021 9.985168 6.898018 7.015615 6.956056 31 C 8.189417 13.488640 10.545398 10.557000 10.448918 32 H 8.304927 5.755170 5.415980 5.616485 6.146660 33 H 5.007729 5.971680 5.578059 2.736849 3.450183 34 H 4.733981 2.553806 4.532482 2.437485 1.993618 35 H 8.026664 2.600771 4.540961 6.104945 5.800783 36 H 3.760178 6.098034 2.216192 3.374282 3.636948 37 H 2.425903 9.128641 7.690355 5.209536 5.070219 38 H 4.396150 10.851775 8.825249 7.150170 7.032712 39 H 6.750785 12.841476 10.477924 9.429734 9.300263 40 H 7.146651 11.591774 8.227422 9.029748 8.966573 41 H 4.951710 9.309137 5.954731 6.581060 6.551969 42 H 4.939661 6.221669 2.329140 3.301872 4.060101 43 H 3.929734 6.711462 3.890677 2.528380 3.469956 6 7 8 9 10 6 N 0.000000 7 N 2.261995 0.000000 8 N 2.188078 1.350235 0.000000 9 N 8.015477 6.939531 6.040812 0.000000 10 N 15.571733 14.364613 13.540887 7.600121 0.000000 11 C 1.358484 1.319667 2.078965 8.014732 15.525905 12 C 1.318288 2.206368 1.347369 6.805331 14.330523 13 C 3.592012 2.426815 1.439233 4.687352 12.124526 14 C 4.342032 3.388741 2.480158 3.777671 11.368197 15 C 4.478159 3.301090 2.945606 4.636140 12.043002 16 C 4.445438 3.840569 3.549749 5.560402 12.884796 17 C 5.146382 4.461473 4.537981 6.599619 13.664994 18 C 5.859225 4.690476 5.036887 6.839042 13.632682 19 C 5.830642 4.213412 4.587283 6.121476 12.871033 20 C 5.183763 3.488543 3.576719 5.032421 12.092630 21 C 5.769737 4.601930 3.772154 2.380527 9.926492 22 C 6.747883 5.845442 4.859321 1.338407 8.896243 23 C 8.478504 7.985525 6.832066 2.305334 7.769247 24 C 8.880201 8.030231 7.015100 1.342169 6.858190 25 C 10.301712 9.336028 8.377004 2.436501 5.387347 26 C 11.297937 10.500466 9.461074 3.716451 4.830062 27 C 12.616112 11.721015 10.727519 4.856660 3.507465 28 C 13.024132 11.905777 11.029544 5.057747 2.591710 29 C 12.176626 10.897697 10.120657 4.211742 3.509722 30 C 10.807722 9.577630 8.770748 2.827250 4.831427 31 C 14.427855 13.256281 12.411144 6.455714 1.161777 32 H 2.150711 2.098406 3.121102 8.961790 16.437810 33 H 2.148972 3.232864 2.134356 6.596592 14.028049 34 H 4.249373 4.192178 3.664923 5.769675 13.120397 35 H 6.705476 5.600757 6.054489 7.746320 14.271915 36 H 6.276895 4.756779 4.183676 2.556390 9.719105 37 H 9.198854 8.885254 7.680025 3.342439 7.709888 38 H 11.143175 10.558385 9.432788 4.075502 5.630081 39 H 13.414760 12.626116 11.584608 5.821211 3.487248 40 H 12.675033 11.243724 10.573085 4.849946 3.490890 41 H 10.210906 8.830414 8.129043 2.460477 5.651870 42 H 4.202273 2.489109 2.049127 4.793947 11.998336 43 H 3.981592 3.227422 2.077688 4.584897 11.851550 11 12 13 14 15 11 C 0.000000 12 C 2.086135 0.000000 13 C 3.462102 2.518752 0.000000 14 C 4.319414 3.263128 1.546400 0.000000 15 C 4.170730 3.765936 2.559198 1.567866 0.000000 16 C 4.322402 3.951262 3.586387 2.568558 1.398077 17 C 4.814998 4.948646 4.731313 3.842019 2.402436 18 C 5.221241 5.715441 5.118564 4.371826 2.803977 19 C 5.044000 5.540305 4.428722 3.844971 2.401083 20 C 4.520195 4.644795 3.157942 2.585817 1.395030 21 C 5.670728 4.646762 2.501276 1.474669 2.423733 22 C 6.836653 5.530448 3.584020 2.568684 3.609280 23 C 8.835600 7.197867 5.653573 4.736385 5.837679 24 C 9.031258 7.619847 5.698227 4.792508 5.752116 25 C 10.392743 9.044413 7.015596 6.159229 7.023687 26 C 11.501222 10.012699 8.131858 7.295534 8.237557 27 C 12.765694 11.335001 9.366652 8.553357 9.430498 28 C 13.030372 11.775742 9.628411 8.835259 9.578144 29 C 12.068980 10.970856 8.711323 7.928679 8.562026 30 C 10.726785 9.600920 7.371665 6.556035 7.232413 31 C 14.403161 13.183567 11.000232 10.229240 10.931020 32 H 1.081532 3.130015 4.449107 5.276632 4.922914 33 H 3.146677 1.080387 2.850530 3.371864 4.160279 34 H 4.458643 3.709786 3.814845 2.793005 2.178251 35 H 6.025937 6.683631 6.195341 5.454118 3.886737 36 H 5.950627 5.256318 2.906140 2.193142 2.667182 37 H 9.663720 7.918106 6.567055 5.682543 6.798631 38 H 11.473198 9.845725 8.171555 7.343153 8.380532 39 H 13.634235 12.120496 10.246438 9.442917 10.365991 40 H 12.459334 11.511890 9.165295 8.421561 8.930402 41 H 10.019768 9.055964 6.736765 5.940260 6.489520 42 H 3.737635 3.333284 1.088294 2.173948 2.828481 43 H 4.104451 2.773006 1.093336 2.150158 3.492590 16 17 18 19 20 16 C 0.000000 17 C 1.387022 0.000000 18 C 2.431479 1.397988 0.000000 19 C 2.767200 2.373181 1.375148 0.000000 20 C 2.401191 2.742352 2.392156 1.364541 0.000000 21 C 3.542467 4.679114 4.978584 4.250346 2.985822 22 C 4.481675 5.652454 6.070689 5.457298 4.278359 23 C 6.419563 7.606510 8.202744 7.755506 6.649045 24 C 6.527021 7.608791 7.973245 7.361225 6.289995 25 C 7.829212 8.820687 9.063100 8.393292 7.398742 26 C 8.956329 9.983896 10.318983 9.716087 8.713339 27 C 10.178813 11.142764 11.385759 10.741319 9.794348 28 C 10.410995 11.272896 11.344688 10.611255 9.744762 29 C 9.465133 10.262812 10.220381 9.418818 8.593506 30 C 8.140348 8.996262 9.023361 8.238113 7.344860 31 C 11.769775 12.583147 12.592787 11.841540 11.026910 32 H 4.977883 5.208665 5.466389 5.364096 5.076613 33 H 4.277790 5.418730 6.333013 6.208267 5.230699 34 H 1.083494 2.127866 3.397158 3.849010 3.400286 35 H 3.398753 2.147002 1.088953 2.172968 3.392484 36 H 3.944394 4.862734 4.850814 3.889943 2.679163 37 H 7.273806 8.464337 9.139614 8.764622 7.676309 38 H 9.005858 10.102559 10.576142 10.057935 9.012932 39 H 11.064617 12.052810 12.355849 11.752214 10.794242 40 H 9.877569 10.576707 10.393141 9.531139 8.796057 41 H 7.467648 8.255396 8.169199 7.313047 6.457784 42 H 4.057060 5.016000 5.105395 4.172461 2.917442 43 H 4.451433 5.688891 6.161144 5.480074 4.173655 21 22 23 24 25 21 C 0.000000 22 C 1.385434 0.000000 23 C 3.800471 2.430376 0.000000 24 C 3.534091 2.225412 1.397288 0.000000 25 C 4.808459 3.604153 2.549883 1.471105 0.000000 26 C 6.028144 4.731975 3.020538 2.508331 1.400792 27 C 7.224170 5.987464 4.404486 3.777168 2.421166 28 C 7.416421 6.330072 5.216216 4.266514 2.795638 29 C 6.469076 5.543321 4.965087 3.756480 2.421090 30 C 5.103988 4.159045 3.788863 2.477731 1.401187 31 C 8.795590 7.743887 6.621003 5.696428 4.225571 32 H 6.597366 7.814810 9.871500 10.021973 11.363389 33 H 4.658727 5.295233 6.650848 7.245507 8.691321 34 H 3.871995 4.588911 6.230801 6.568641 7.936669 35 H 6.004652 7.051485 9.127023 8.863078 9.887998 36 H 1.085059 2.090976 4.466139 3.874321 4.926826 37 H 4.846838 3.493098 1.081403 2.233391 2.939269 38 H 6.212699 4.848817 2.716644 2.745646 2.165592 39 H 8.161352 6.878751 5.061343 4.654510 3.405420 40 H 6.948606 6.184067 5.910372 4.625053 3.405585 41 H 4.468448 3.764224 4.059001 2.664776 2.146875 42 H 2.702221 3.908382 6.126437 5.931326 7.123089 43 H 2.780844 3.511803 5.254911 5.421601 6.734578 26 27 28 29 30 26 C 0.000000 27 C 1.385386 0.000000 28 C 2.410060 1.400787 0.000000 29 C 2.789188 2.426513 1.401073 0.000000 30 C 2.415489 2.789339 2.410095 1.385009 0.000000 31 C 3.716547 2.450414 1.429934 2.452838 3.717909 32 H 12.503877 13.751525 13.966852 12.961335 11.633790 33 H 9.546340 10.897478 11.454583 10.759497 9.389725 34 H 8.949533 10.228230 10.601246 9.768432 8.423001 35 H 11.140099 12.158499 12.061437 10.919973 9.780208 36 H 6.254266 7.323342 7.310286 6.216086 4.919044 37 H 2.890087 4.222841 5.269123 5.303085 4.312654 38 H 1.084986 2.130216 3.386135 3.874049 3.406083 39 H 2.148424 1.084547 2.156501 3.408121 3.873865 40 H 3.873843 3.408098 2.156708 1.084674 2.148245 41 H 3.393822 3.873538 3.397327 2.147878 1.084284 42 H 8.323329 9.472090 9.584065 8.566391 7.281627 43 H 7.740230 8.990067 9.351593 8.543158 7.219341 31 32 33 34 35 31 C 0.000000 32 H 15.325373 0.000000 33 H 12.873550 4.162247 0.000000 34 H 11.987447 5.188386 3.809327 0.000000 35 H 13.264285 6.125016 7.321893 4.266644 0.000000 36 H 8.626408 6.782360 5.438200 4.510599 5.822079 37 H 6.601383 10.715137 7.265903 6.975830 10.047220 38 H 4.578731 12.506493 9.275353 8.869348 11.428433 39 H 2.670300 14.639542 11.617305 11.046228 13.130255 40 H 2.673924 13.300846 11.387765 10.281718 11.032419 41 H 4.597759 10.880759 8.956055 7.864364 8.912551 42 H 10.906171 4.578721 3.834475 4.520676 6.143685 43 H 10.725559 5.131374 2.770652 4.498370 7.244809 36 37 38 39 40 36 H 0.000000 37 H 5.544592 0.000000 38 H 6.610776 2.221619 0.000000 39 H 8.325749 4.668559 2.454292 0.000000 40 H 6.538092 6.327819 4.958667 4.301988 0.000000 41 H 4.106145 4.792601 4.298727 4.958079 2.482348 42 H 2.681323 7.103595 8.492364 10.404169 8.905098 43 H 3.326228 6.088227 7.696461 9.810796 9.076364 41 42 43 41 H 0.000000 42 H 6.542605 0.000000 43 H 6.706528 1.783728 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): 0.3177747 0.0584284 0.0553425 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 2805.3290044786 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001622 -0.001483 0.001478 Rot= 1.000000 0.000053 -0.000005 -0.000065 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1195 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3294 3187. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910684 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000013428 -0.000071035 0.000010665 2 9 0.000040534 0.000020472 0.000060702 3 9 -0.000044224 0.000038438 -0.000085004 4 8 -0.000156031 -0.000213702 0.000023299 5 1 0.000136076 0.000013407 -0.000080571 6 7 -0.000074787 -0.000177967 0.000015989 7 7 -0.000100843 0.000195605 0.000021934 8 7 0.000040331 -0.000003839 -0.000105649 9 7 -0.000006962 0.000013102 -0.000130444 10 7 0.000001530 -0.000064099 0.000054980 11 6 0.000067637 -0.000061603 0.000287676 12 6 0.000030522 -0.000020563 -0.000192837 13 6 0.000015014 0.000012023 -0.000028558 14 6 0.000135054 0.000259489 -0.000072920 15 6 -0.000071086 -0.000170581 0.000003326 16 6 0.000018907 0.000039122 0.000015387 17 6 -0.000029533 -0.000163893 -0.000088023 18 6 0.000014584 0.000184194 0.000016747 19 6 0.000021255 -0.000105683 0.000012057 20 6 -0.000012724 0.000217682 0.000042176 21 6 -0.000020527 0.000018603 0.000041054 22 6 -0.000008606 0.000084497 0.000066263 23 6 0.000011064 0.000030812 0.000068955 24 6 0.000001056 -0.000109951 0.000009457 25 6 0.000004854 -0.000021397 0.000010280 26 6 -0.000009459 -0.000043692 0.000040514 27 6 0.000012995 -0.000063167 -0.000015471 28 6 -0.000005739 -0.000061254 0.000074176 29 6 0.000009400 0.000047744 -0.000044670 30 6 -0.000015024 0.000082845 0.000053245 31 6 0.000007819 0.000127034 -0.000139770 32 1 -0.000016717 -0.000013876 0.000048024 33 1 0.000012916 0.000023300 -0.000021041 34 1 -0.000002016 -0.000006567 0.000001641 35 1 -0.000004263 -0.000008093 0.000016924 36 1 0.000020903 -0.000034077 0.000015226 37 1 0.000004799 0.000019485 -0.000007240 38 1 -0.000009234 0.000026426 0.000010750 39 1 0.000006339 -0.000000470 -0.000020863 40 1 0.000004822 -0.000009350 -0.000009813 41 1 -0.000007071 -0.000006583 0.000024016 42 1 0.000005772 -0.000045601 0.000022594 43 1 -0.000015909 0.000022763 -0.000025181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287676 RMS 0.000075894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214933 RMS 0.000053315 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= -8.29D-06 DEPred=-9.64D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.6798D-01 4.8021D-02 Trust test= 8.60D-01 RLast= 1.60D-02 DXMaxT set to 9.99D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00911 0.00950 0.01150 0.01196 Eigenvalues --- 0.01320 0.01474 0.01566 0.01669 0.01695 Eigenvalues --- 0.01726 0.01795 0.01837 0.01986 0.02045 Eigenvalues --- 0.02077 0.02078 0.02093 0.02139 0.02147 Eigenvalues --- 0.02162 0.02181 0.02182 0.02201 0.02212 Eigenvalues --- 0.02215 0.02222 0.02256 0.02284 0.02326 Eigenvalues --- 0.02341 0.02463 0.02487 0.02523 0.02677 Eigenvalues --- 0.03264 0.04396 0.05495 0.06678 0.07163 Eigenvalues --- 0.07963 0.08283 0.09432 0.12662 0.13346 Eigenvalues --- 0.15649 0.15970 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16051 Eigenvalues --- 0.16364 0.17216 0.19590 0.22025 0.22180 Eigenvalues --- 0.22960 0.23139 0.23466 0.23629 0.23707 Eigenvalues --- 0.23739 0.23957 0.24652 0.24911 0.24954 Eigenvalues --- 0.24990 0.24999 0.25205 0.25495 0.25870 Eigenvalues --- 0.26651 0.27776 0.28268 0.33007 0.33657 Eigenvalues --- 0.34251 0.34469 0.34935 0.35109 0.35229 Eigenvalues --- 0.35333 0.35373 0.35434 0.35462 0.35573 Eigenvalues --- 0.35652 0.35795 0.35846 0.35890 0.36981 Eigenvalues --- 0.39773 0.41048 0.41707 0.42423 0.42611 Eigenvalues --- 0.43570 0.44081 0.44451 0.45520 0.45591 Eigenvalues --- 0.46680 0.46716 0.46773 0.47484 0.48154 Eigenvalues --- 0.48861 0.49913 0.51699 0.52023 0.52372 Eigenvalues --- 0.53711 0.54204 0.54613 0.56245 0.57170 Eigenvalues --- 0.60014 0.65358 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.50567583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06117 0.02725 -0.06509 -0.02333 Iteration 1 RMS(Cart)= 0.00103107 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34905 0.00008 0.00003 0.00029 0.00032 3.34937 R2 3.19805 0.00003 0.00004 0.00018 0.00021 3.19827 R3 2.53593 -0.00007 -0.00003 -0.00018 -0.00021 2.53572 R4 2.57589 -0.00006 0.00009 -0.00020 -0.00010 2.57579 R5 1.82605 -0.00013 0.00011 -0.00014 -0.00003 1.82602 R6 2.66070 0.00020 0.00003 0.00047 0.00050 2.66120 R7 2.56716 0.00006 -0.00003 0.00008 0.00005 2.56722 R8 2.49120 -0.00021 0.00000 -0.00025 -0.00025 2.49095 R9 2.55157 -0.00011 0.00005 -0.00008 -0.00003 2.55154 R10 2.49381 -0.00004 0.00000 -0.00007 -0.00007 2.49374 R11 2.54616 0.00009 0.00001 0.00015 0.00016 2.54632 R12 2.71976 -0.00005 -0.00003 -0.00013 -0.00016 2.71960 R13 2.52922 -0.00006 0.00002 -0.00015 -0.00013 2.52909 R14 2.53633 0.00008 -0.00006 0.00013 0.00007 2.53640 R15 2.19544 0.00003 -0.00001 0.00001 0.00000 2.19544 R16 2.04380 -0.00005 0.00003 -0.00010 -0.00007 2.04373 R17 2.04164 -0.00003 0.00003 -0.00005 -0.00003 2.04161 R18 2.92227 -0.00005 -0.00002 -0.00016 -0.00018 2.92209 R19 2.05658 -0.00004 0.00003 -0.00008 -0.00005 2.05652 R20 2.06611 -0.00004 0.00003 -0.00007 -0.00004 2.06606 R21 2.96284 0.00006 -0.00023 0.00022 -0.00001 2.96283 R22 2.78672 0.00009 0.00009 0.00019 0.00028 2.78700 R23 2.64198 -0.00002 0.00002 -0.00004 -0.00002 2.64196 R24 2.63622 0.00021 -0.00006 0.00041 0.00035 2.63657 R25 2.62109 -0.00001 0.00001 -0.00000 0.00001 2.62110 R26 2.04751 0.00001 0.00002 0.00003 0.00005 2.04756 R27 2.64181 0.00011 -0.00003 0.00025 0.00022 2.64203 R28 2.59865 -0.00005 0.00001 -0.00020 -0.00019 2.59846 R29 2.05782 -0.00001 0.00002 -0.00003 -0.00001 2.05781 R30 2.57861 -0.00006 0.00001 -0.00016 -0.00015 2.57846 R31 2.61809 0.00006 -0.00004 0.00008 0.00005 2.61814 R32 2.05046 -0.00003 0.00001 -0.00007 -0.00006 2.05040 R33 2.64049 -0.00006 0.00002 -0.00016 -0.00015 2.64034 R34 2.04356 -0.00002 0.00001 -0.00004 -0.00003 2.04353 R35 2.77999 0.00004 -0.00001 0.00008 0.00007 2.78006 R36 2.64711 0.00003 -0.00002 0.00005 0.00003 2.64715 R37 2.64786 0.00007 -0.00000 0.00014 0.00013 2.64800 R38 2.61800 -0.00005 -0.00001 -0.00010 -0.00011 2.61789 R39 2.05033 -0.00003 0.00003 -0.00005 -0.00002 2.05031 R40 2.64710 0.00005 -0.00000 0.00009 0.00009 2.64719 R41 2.04950 -0.00002 0.00002 -0.00003 -0.00001 2.04949 R42 2.64764 0.00002 -0.00001 0.00005 0.00004 2.64769 R43 2.70218 -0.00006 0.00001 -0.00012 -0.00011 2.70208 R44 2.61729 -0.00006 0.00000 -0.00012 -0.00012 2.61716 R45 2.04974 -0.00001 0.00002 -0.00001 0.00001 2.04975 R46 2.04900 -0.00002 0.00001 -0.00005 -0.00004 2.04896 A1 1.55444 0.00001 -0.00002 -0.00004 -0.00006 1.55438 A2 1.89924 0.00003 -0.00013 0.00007 -0.00006 1.89919 A3 1.78707 -0.00014 0.00013 -0.00035 -0.00022 1.78685 A4 1.78497 -0.00021 0.00014 -0.00050 -0.00036 1.78461 A5 1.91550 0.00010 -0.00009 0.00024 0.00015 1.91565 A6 2.10979 -0.00011 0.00003 -0.00033 -0.00030 2.10949 A7 2.25699 0.00000 0.00006 0.00007 0.00013 2.25712 A8 1.95893 0.00003 0.00000 0.00003 0.00004 1.95896 A9 2.01154 0.00021 -0.00016 0.00055 0.00039 2.01193 A10 2.15080 -0.00010 0.00008 -0.00023 -0.00015 2.15064 A11 2.12082 -0.00012 0.00009 -0.00031 -0.00022 2.12059 A12 1.92568 0.00003 -0.00003 0.00006 0.00003 1.92571 A13 2.21599 -0.00002 -0.00001 -0.00006 -0.00007 2.21592 A14 2.14152 -0.00001 0.00004 -0.00000 0.00003 2.14155 A15 1.95985 -0.00006 -0.00000 -0.00022 -0.00022 1.95963 A16 1.87661 0.00003 -0.00003 0.00031 0.00028 1.87689 A17 1.91096 0.00001 0.00003 -0.00009 -0.00006 1.91090 A18 1.91958 0.00003 -0.00004 0.00022 0.00018 1.91976 A19 1.88232 0.00001 -0.00001 -0.00011 -0.00013 1.88219 A20 1.91450 -0.00002 0.00006 -0.00011 -0.00005 1.91445 A21 1.83827 -0.00006 0.00007 -0.00049 -0.00042 1.83786 A22 1.94826 -0.00004 0.00004 -0.00047 -0.00042 1.94784 A23 1.95751 0.00005 -0.00001 -0.00001 -0.00002 1.95749 A24 1.92897 0.00009 0.00000 0.00051 0.00051 1.92949 A25 1.95048 0.00000 0.00004 0.00033 0.00038 1.95086 A26 1.84264 -0.00003 -0.00015 0.00014 -0.00001 1.84263 A27 2.09247 -0.00012 0.00017 -0.00041 -0.00023 2.09223 A28 2.11964 0.00016 -0.00017 0.00048 0.00031 2.11995 A29 2.06930 -0.00004 -0.00001 -0.00006 -0.00008 2.06923 A30 2.08078 0.00005 -0.00006 0.00021 0.00015 2.08093 A31 2.13349 -0.00002 0.00011 -0.00011 -0.00001 2.13348 A32 2.06664 -0.00002 -0.00007 -0.00010 -0.00016 2.06648 A33 2.06803 -0.00001 0.00001 -0.00002 -0.00001 2.06802 A34 2.09039 0.00003 -0.00004 0.00012 0.00007 2.09046 A35 2.12287 -0.00002 0.00003 -0.00011 -0.00007 2.12280 A36 2.05405 -0.00002 0.00006 -0.00023 -0.00017 2.05389 A37 2.07444 0.00001 -0.00003 0.00012 0.00009 2.07453 A38 2.15225 0.00001 -0.00003 0.00010 0.00007 2.15232 A39 2.12324 0.00008 -0.00014 0.00052 0.00039 2.12363 A40 2.06406 0.00012 -0.00016 0.00048 0.00032 2.06438 A41 2.10751 -0.00008 0.00005 -0.00017 -0.00013 2.10738 A42 2.11071 -0.00004 0.00012 -0.00034 -0.00022 2.11049 A43 2.23042 0.00013 -0.00005 0.00033 0.00028 2.23070 A44 2.04379 -0.00005 -0.00002 -0.00006 -0.00008 2.04371 A45 2.00888 -0.00008 0.00007 -0.00027 -0.00020 2.00868 A46 1.96582 -0.00003 0.00000 -0.00004 -0.00004 1.96578 A47 2.18976 0.00010 -0.00001 0.00021 0.00020 2.18996 A48 2.12641 -0.00006 0.00001 -0.00018 -0.00017 2.12624 A49 1.94557 -0.00001 -0.00000 -0.00001 -0.00002 1.94556 A50 2.10118 0.00001 0.00005 0.00004 0.00008 2.10127 A51 2.23638 -0.00000 -0.00004 -0.00003 -0.00007 2.23631 A52 1.99996 0.00000 0.00002 0.00006 0.00008 2.00003 A53 2.09337 0.00001 -0.00002 -0.00002 -0.00004 2.09333 A54 2.18979 -0.00001 0.00000 -0.00004 -0.00004 2.18975 A55 2.12397 -0.00002 0.00004 -0.00006 -0.00002 2.12395 A56 2.08055 0.00001 -0.00002 0.00006 0.00004 2.08059 A57 2.07866 0.00000 -0.00002 0.00001 -0.00002 2.07865 A58 2.10631 -0.00001 0.00001 -0.00000 0.00001 2.10632 A59 2.10603 0.00001 -0.00002 0.00004 0.00002 2.10605 A60 2.07082 -0.00000 0.00001 -0.00004 -0.00003 2.07079 A61 2.09031 -0.00001 0.00003 -0.00003 -0.00000 2.09031 A62 2.10120 -0.00001 0.00001 -0.00005 -0.00003 2.10116 A63 2.09167 0.00002 -0.00004 0.00008 0.00003 2.09171 A64 2.09444 0.00003 -0.00005 0.00005 0.00000 2.09444 A65 2.09283 0.00002 0.00003 -0.00002 0.00001 2.09285 A66 2.09591 -0.00005 0.00002 -0.00004 -0.00001 2.09590 A67 2.09047 -0.00002 0.00004 -0.00004 0.00000 2.09047 A68 2.09142 0.00002 -0.00005 0.00006 0.00002 2.09144 A69 2.10129 0.00000 0.00001 -0.00003 -0.00002 2.10127 A70 2.10617 0.00001 -0.00000 0.00001 0.00000 2.10617 A71 2.07579 0.00001 -0.00003 0.00003 -0.00000 2.07579 A72 2.10122 -0.00001 0.00003 -0.00003 0.00000 2.10122 A73 3.14249 -0.00017 -0.00048 -0.00156 -0.00204 3.14045 A74 3.14119 0.00001 -0.00005 0.00068 0.00063 3.14182 D1 -0.00418 -0.00001 -0.00001 -0.00050 -0.00051 -0.00469 D2 3.08561 -0.00002 0.00004 -0.00083 -0.00079 3.08482 D3 -0.00235 0.00001 0.00005 0.00044 0.00049 -0.00186 D4 3.12948 0.00000 -0.00000 0.00015 0.00014 3.12962 D5 -2.88795 0.00003 0.00049 0.00226 0.00276 -2.88519 D6 -0.79393 0.00007 0.00056 0.00233 0.00289 -0.79104 D7 1.26993 0.00004 0.00040 0.00218 0.00258 1.27251 D8 0.00352 -0.00005 0.00010 -0.00150 -0.00141 0.00211 D9 3.13722 0.00001 -0.00004 0.00021 0.00017 3.13739 D10 -0.00603 0.00003 -0.00004 0.00072 0.00068 -0.00535 D11 3.13479 0.00002 -0.00011 0.00060 0.00049 3.13528 D12 -0.00421 -0.00003 0.00007 -0.00106 -0.00098 -0.00520 D13 -3.10425 -0.00002 0.00004 -0.00069 -0.00065 -3.10490 D14 0.00040 0.00005 -0.00011 0.00161 0.00150 0.00190 D15 -3.13345 -0.00000 0.00003 -0.00007 -0.00004 -3.13349 D16 0.00682 0.00001 -0.00002 0.00021 0.00019 0.00701 D17 -3.13404 0.00001 0.00005 0.00032 0.00037 -3.13368 D18 3.10231 -0.00001 0.00001 -0.00021 -0.00020 3.10211 D19 -0.03855 -0.00000 0.00008 -0.00010 -0.00002 -0.03857 D20 1.78389 0.00001 -0.00002 0.00023 0.00021 1.78410 D21 -0.32997 -0.00000 0.00005 -0.00011 -0.00006 -0.33003 D22 -2.40895 -0.00001 -0.00002 -0.00011 -0.00013 -2.40908 D23 -1.30714 0.00002 -0.00005 0.00068 0.00063 -1.30652 D24 2.86218 0.00000 0.00002 0.00033 0.00035 2.86253 D25 0.78320 -0.00000 -0.00005 0.00033 0.00028 0.78348 D26 0.00981 0.00001 -0.00003 0.00041 0.00038 0.01019 D27 -3.08213 0.00001 -0.00008 0.00072 0.00064 -3.08149 D28 -0.01189 -0.00000 0.00007 -0.00007 0.00000 -0.01189 D29 3.14142 -0.00001 0.00001 -0.00016 -0.00015 3.14127 D30 1.14358 -0.00003 -0.00004 -0.00017 -0.00022 1.14337 D31 -0.96313 0.00001 -0.00014 0.00040 0.00026 -0.96287 D32 -3.00974 -0.00001 0.00002 -0.00031 -0.00029 -3.01003 D33 -3.05060 -0.00001 -0.00011 0.00022 0.00012 -3.05049 D34 1.12586 0.00003 -0.00020 0.00080 0.00059 1.12645 D35 -0.92074 0.00000 -0.00004 0.00008 0.00004 -0.92070 D36 -0.96336 -0.00001 -0.00007 0.00015 0.00008 -0.96328 D37 -3.07008 0.00003 -0.00017 0.00072 0.00055 -3.06953 D38 1.16650 0.00000 -0.00001 0.00001 0.00000 1.16650 D39 -0.05324 0.00002 0.00019 -0.00102 -0.00083 -0.05407 D40 -3.12982 0.00002 0.00028 -0.00115 -0.00087 -3.13069 D41 1.98655 -0.00003 0.00031 -0.00160 -0.00129 1.98527 D42 -1.09003 -0.00003 0.00040 -0.00172 -0.00132 -1.09135 D43 -2.18463 0.00001 0.00027 -0.00083 -0.00056 -2.18519 D44 1.02197 0.00001 0.00036 -0.00096 -0.00060 1.02137 D45 0.10022 0.00000 -0.00021 0.00021 0.00000 0.10022 D46 -3.02614 -0.00000 -0.00003 -0.00024 -0.00027 -3.02641 D47 -1.95959 0.00005 -0.00032 0.00062 0.00029 -1.95929 D48 1.19724 0.00004 -0.00015 0.00016 0.00002 1.19725 D49 2.22566 -0.00004 -0.00025 -0.00028 -0.00053 2.22513 D50 -0.90071 -0.00005 -0.00008 -0.00073 -0.00081 -0.90151 D51 -3.10263 -0.00001 0.00011 -0.00022 -0.00011 -3.10275 D52 -0.03462 -0.00000 -0.00025 -0.00025 -0.00049 -0.03511 D53 -0.02419 0.00000 0.00002 -0.00008 -0.00006 -0.02425 D54 3.04383 0.00001 -0.00034 -0.00010 -0.00044 3.04339 D55 0.06143 0.00002 -0.00031 0.00095 0.00064 0.06207 D56 -3.12558 0.00000 -0.00012 0.00014 0.00001 -3.12556 D57 -3.01599 0.00003 -0.00023 0.00084 0.00061 -3.01539 D58 0.08019 0.00000 -0.00004 0.00003 -0.00002 0.08017 D59 -3.14108 0.00001 -0.00003 0.00021 0.00018 -3.14090 D60 -0.06582 -0.00000 0.00007 -0.00009 -0.00002 -0.06584 D61 0.07126 0.00000 0.00031 0.00024 0.00054 0.07180 D62 -3.13667 -0.00001 0.00041 -0.00006 0.00034 -3.13632 D63 -3.10970 -0.00001 -0.00002 -0.00003 -0.00005 -3.10974 D64 0.10442 -0.00000 0.00001 0.00012 0.00012 0.10454 D65 0.09906 0.00001 -0.00012 0.00028 0.00016 0.09921 D66 -2.97001 0.00001 -0.00010 0.00043 0.00033 -2.96969 D67 -0.04243 -0.00001 0.00009 -0.00033 -0.00023 -0.04266 D68 3.02315 -0.00001 0.00007 -0.00048 -0.00041 3.02274 D69 3.04837 -0.00002 0.00018 -0.00064 -0.00046 3.04791 D70 -0.04668 0.00000 -0.00001 0.00018 0.00017 -0.04651 D71 0.08239 0.00001 0.00000 0.00038 0.00038 0.08277 D72 -3.11548 0.00001 0.00006 0.00002 0.00008 -3.11540 D73 -3.07418 0.00002 -0.00017 0.00082 0.00065 -3.07353 D74 0.01114 0.00002 -0.00012 0.00046 0.00035 0.01149 D75 0.00860 -0.00001 -0.00008 -0.00032 -0.00040 0.00821 D76 3.13773 -0.00001 -0.00002 -0.00022 -0.00024 3.13749 D77 -3.12228 0.00000 -0.00002 0.00001 -0.00002 -3.12230 D78 0.00685 0.00000 0.00003 0.00010 0.00014 0.00698 D79 -3.05434 -0.00001 -0.00014 -0.00061 -0.00075 -3.05509 D80 0.08655 -0.00001 -0.00013 -0.00056 -0.00069 0.08587 D81 0.10033 -0.00001 -0.00020 -0.00071 -0.00091 0.09942 D82 -3.04196 -0.00001 -0.00019 -0.00066 -0.00085 -3.04281 D83 -3.13854 0.00000 0.00001 0.00002 0.00003 -3.13851 D84 0.01097 -0.00000 0.00001 -0.00005 -0.00004 0.01093 D85 0.00375 -0.00000 -0.00000 -0.00003 -0.00003 0.00371 D86 -3.12993 -0.00000 0.00000 -0.00010 -0.00010 -3.13003 D87 3.13886 0.00000 -0.00001 0.00001 -0.00001 3.13885 D88 -0.00180 0.00000 -0.00002 -0.00001 -0.00003 -0.00182 D89 -0.00341 0.00000 -0.00000 0.00006 0.00005 -0.00336 D90 3.13912 0.00000 -0.00001 0.00004 0.00003 3.13915 D91 -0.00141 0.00000 0.00000 0.00001 0.00001 -0.00140 D92 -3.14022 -0.00000 0.00000 -0.00003 -0.00002 -3.14024 D93 3.13242 0.00000 0.00000 0.00007 0.00008 3.13250 D94 -0.00638 0.00000 0.00000 0.00004 0.00004 -0.00634 D95 -0.00130 -0.00000 -0.00000 -0.00001 -0.00001 -0.00131 D96 -3.14154 -0.00000 -0.00001 -0.00005 -0.00006 3.14159 D97 3.13752 0.00000 -0.00000 0.00003 0.00003 3.13754 D98 -0.00272 -0.00000 -0.00001 -0.00002 -0.00002 -0.00274 D99 0.00163 0.00000 0.00000 0.00003 0.00003 0.00166 D100 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D101 -3.14132 0.00000 0.00000 0.00008 0.00008 -3.14124 D102 -0.00054 0.00000 0.00000 0.00004 0.00004 -0.00050 D103 0.00075 -0.00000 0.00000 -0.00005 -0.00005 0.00070 D104 3.14139 -0.00000 0.00001 -0.00004 -0.00003 3.14136 D105 -3.14002 -0.00000 0.00000 -0.00002 -0.00001 -3.14004 D106 0.00062 -0.00000 0.00001 -0.00000 0.00001 0.00062 Item Value Threshold Converged? Maximum Force 0.000215 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.006338 0.000006 NO RMS Displacement 0.001031 0.000004 NO Predicted change in Energy=-1.252701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188547 5.345985 7.723723 2 9 0 -0.330703 7.419460 1.475298 3 9 0 2.977386 10.160780 4.815179 4 8 0 2.737199 5.925471 5.046143 5 1 0 1.787964 5.748153 5.011187 6 7 0 5.129060 6.097126 1.600207 7 7 0 4.906102 8.153404 2.516647 8 7 0 4.747796 7.194784 3.454235 9 7 0 1.891749 7.715171 8.751826 10 7 0 -0.115506 9.169591 15.936710 11 6 0 5.133089 7.444540 1.426960 12 6 0 4.878845 5.978671 2.888964 13 6 0 4.430880 7.538452 4.815340 14 6 0 2.936180 7.316202 5.143268 15 6 0 2.028658 8.101052 4.134010 16 6 0 1.211362 7.400265 3.242092 17 6 0 0.449028 8.106948 2.323784 18 6 0 0.417545 9.504684 2.318175 19 6 0 1.261967 10.166056 3.178575 20 6 0 2.070084 9.492988 4.047874 21 6 0 2.585678 7.836330 6.478069 22 6 0 2.215093 7.113923 7.600697 23 6 0 1.743101 5.493686 9.349807 24 6 0 1.635923 6.833595 9.731060 25 6 0 1.262977 7.312500 11.071142 26 6 0 1.087915 6.430752 12.145451 27 6 0 0.732992 6.904276 13.398023 28 6 0 0.548311 8.278808 13.595229 29 6 0 0.724107 9.169541 12.528103 30 6 0 1.078568 8.685822 11.279727 31 6 0 0.181949 8.770945 14.886790 32 1 0 5.313811 7.918624 0.471859 33 1 0 4.783528 5.060647 3.450524 34 1 0 1.201097 6.317773 3.195989 35 1 0 -0.314204 10.011452 1.690851 36 1 0 2.603254 8.913275 6.609087 37 1 0 1.570328 4.612252 9.951988 38 1 0 1.234643 5.363671 12.015139 39 1 0 0.599930 6.217428 14.226740 40 1 0 0.581120 10.233375 12.684115 41 1 0 1.216992 9.366147 10.446884 42 1 0 4.691574 8.585294 4.958463 43 1 0 5.019084 6.916098 5.495065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049024 0.000000 3 F 5.680154 5.441791 0.000000 4 O 2.793969 4.939125 4.248397 0.000000 5 H 2.771292 4.447980 4.574322 0.966287 0.000000 6 N 6.834346 5.619002 5.610618 4.198206 4.787430 7 N 6.510020 5.389546 3.610091 4.008263 4.661625 8 N 5.310023 5.455074 3.712635 2.861437 3.643822 9 N 2.599640 7.614105 4.759916 4.201179 4.227566 10 N 9.347822 14.568517 11.586064 11.716087 11.605882 11 C 7.261094 5.464064 4.848200 4.598515 5.187896 12 C 5.568922 5.586924 4.981555 3.040213 3.756396 13 C 4.277109 5.817449 2.998207 2.350219 3.198207 14 C 3.331585 4.912961 2.863733 1.408246 1.947979 15 C 4.527914 3.619378 2.367817 2.463162 2.522598 16 C 5.025931 2.345185 3.635091 2.785282 2.488301 17 C 6.309373 1.341845 4.100960 4.172026 3.818219 18 C 7.046360 2.370332 3.635695 5.062941 4.820984 19 C 6.689545 3.602990 2.370899 4.862785 4.811757 20 C 5.542882 4.084292 1.363048 3.764141 3.877028 21 C 2.812684 5.805753 2.884736 2.392645 2.673681 22 C 1.772412 6.640402 4.198040 2.865442 2.958603 23 C 1.692450 8.367626 6.623298 4.438040 4.346308 24 C 2.558863 8.506965 6.085685 4.897545 4.845462 25 C 3.991124 9.727871 7.084417 6.355926 6.280593 26 C 4.683992 10.809356 8.438962 7.305862 7.200953 27 C 6.061732 11.981161 9.450256 8.644583 8.531624 28 C 6.765088 12.182113 9.302231 9.133253 9.034752 29 C 6.312387 11.240102 8.096234 8.399777 8.327167 30 C 5.003172 9.985817 6.897201 7.016278 6.959004 31 C 8.189402 13.489160 10.544356 10.557668 10.451990 32 H 8.305136 5.754702 5.417617 5.615661 6.143943 33 H 5.007552 5.968323 5.579946 2.735211 3.446990 34 H 4.734957 2.553606 4.532735 2.436510 1.990935 35 H 8.026575 2.600991 4.540737 6.104448 5.798229 36 H 3.760313 6.098801 2.216834 3.374568 3.638128 37 H 2.426051 9.129546 7.691085 5.210898 5.074363 38 H 4.396190 10.851950 8.825464 7.151237 7.036287 39 H 6.750729 12.841737 10.477585 9.430616 9.303658 40 H 7.146740 11.592545 8.226026 9.030245 8.969254 41 H 4.951891 9.309903 5.953699 6.581587 6.554593 42 H 4.940135 6.222127 2.332622 3.301806 4.059938 43 H 3.929900 6.710598 3.893422 2.527819 3.469636 6 7 8 9 10 6 N 0.000000 7 N 2.262268 0.000000 8 N 2.188067 1.350217 0.000000 9 N 8.015230 6.939441 6.040884 0.000000 10 N 15.571796 14.364793 13.541187 7.600458 0.000000 11 C 1.358512 1.319632 2.078623 8.014561 15.525991 12 C 1.318156 2.206542 1.347455 6.805243 14.330708 13 C 3.591930 2.426519 1.439149 4.687679 12.124978 14 C 4.341446 3.388309 2.479824 3.777791 11.368651 15 C 4.477541 3.301255 2.945696 4.635933 12.043378 16 C 4.443233 3.839869 3.548745 5.560510 12.885823 17 C 5.144477 4.461486 4.537551 6.599596 13.666004 18 C 5.858780 4.691747 5.037593 6.838678 13.633082 19 C 5.831111 4.215286 4.588622 6.120833 12.870912 20 C 5.184620 3.490291 3.578308 5.031859 12.092387 21 C 5.769503 4.601931 3.772255 2.380376 9.926725 22 C 6.747663 5.845478 4.859451 1.338338 8.896436 23 C 8.478512 7.985660 6.832254 2.305357 7.768782 24 C 8.880043 8.030176 7.015179 1.342207 6.858169 25 C 10.301570 9.335891 8.377057 2.436539 5.387277 26 C 11.297979 10.500474 9.461273 3.716526 4.829401 27 C 12.616076 11.720901 10.727626 4.856688 3.506641 28 C 13.023961 11.905506 11.029531 5.057773 2.591656 29 C 12.176299 10.897287 10.120514 4.211751 3.510492 30 C 10.807448 9.577320 8.770675 2.827314 4.831908 31 C 14.427630 13.255920 12.411065 6.455684 1.161779 32 H 2.150618 2.098214 3.120719 8.961571 16.437883 33 H 2.148803 3.233002 2.134439 6.596415 14.028143 34 H 4.245480 4.190240 3.662637 5.770360 13.122206 35 H 6.705169 5.602310 6.055328 7.745742 14.272096 36 H 6.276885 4.756951 4.183941 2.555978 9.719151 37 H 9.199004 8.885463 7.680271 3.342426 7.708973 38 H 11.143395 10.558578 9.433148 4.075604 5.629090 39 H 13.414799 12.626060 11.584768 5.821229 3.485845 40 H 12.674594 11.243182 10.572838 4.849948 3.492321 41 H 10.210508 8.830002 8.128870 2.460536 5.652643 42 H 4.202411 2.488979 2.049239 4.794345 11.998806 43 H 3.981549 3.227176 2.077558 4.585328 11.852012 11 12 13 14 15 11 C 0.000000 12 C 2.085873 0.000000 13 C 3.461652 2.518832 0.000000 14 C 4.319007 3.262640 1.546305 0.000000 15 C 4.170925 3.765396 2.559570 1.567861 0.000000 16 C 4.321644 3.949185 3.586015 2.568372 1.398067 17 C 4.814925 4.946945 4.731404 3.841965 2.402537 18 C 5.222529 5.715047 5.119449 4.371971 2.804127 19 C 5.045829 5.540747 4.430046 3.845085 2.401024 20 C 4.521872 4.645711 3.159520 2.586195 1.395214 21 C 5.670670 4.646632 2.501633 1.474815 2.423832 22 C 6.836595 5.530352 3.584431 2.569015 3.609307 23 C 8.835687 7.197958 5.653903 4.737085 5.838188 24 C 9.031140 7.619824 5.698500 4.792850 5.752187 25 C 10.392567 9.044426 7.015819 6.159490 7.023666 26 C 11.501184 10.012895 8.132216 7.295935 8.237602 27 C 12.765543 11.335130 9.366910 8.553637 9.430428 28 C 13.030079 11.775750 9.628547 8.835394 9.577980 29 C 12.068559 10.970711 8.711333 7.928677 8.561794 30 C 10.726459 9.600816 7.371753 6.556120 7.232282 31 C 14.402783 13.183530 11.000298 10.229286 10.930754 32 H 1.081496 3.129698 4.448587 5.276182 4.923094 33 H 3.146419 1.080372 2.850720 3.371291 4.159390 34 H 4.456414 3.706088 3.813640 2.792717 2.178261 35 H 6.027577 6.683304 6.196288 5.454224 3.886857 36 H 5.950772 5.256380 2.906524 2.193196 2.667560 37 H 9.663914 7.918314 6.567386 5.683370 6.799314 38 H 11.473335 9.846090 8.172068 7.343719 8.380686 39 H 13.634137 12.120696 10.246742 9.443242 10.365929 40 H 12.458794 11.511643 9.165199 8.421436 8.930087 41 H 10.019352 9.055734 6.736752 5.940221 6.489349 42 H 3.737347 3.333523 1.088266 2.173972 2.829370 43 H 4.103867 2.773121 1.093314 2.149961 3.492740 16 17 18 19 20 16 C 0.000000 17 C 1.387026 0.000000 18 C 2.431532 1.398102 0.000000 19 C 2.766983 2.373071 1.375045 0.000000 20 C 2.401286 2.742520 2.392254 1.364462 0.000000 21 C 3.542660 4.679379 4.978848 4.250470 2.986000 22 C 4.481842 5.652512 6.070581 5.457026 4.278262 23 C 6.420434 7.607152 8.202991 7.755427 6.649198 24 C 6.527486 7.609066 7.973081 7.360720 6.289632 25 C 7.829712 8.820994 9.062828 8.392580 7.398124 26 C 8.956841 9.984135 10.318615 9.715331 8.712789 27 C 10.179282 11.142972 11.385283 10.740398 9.793597 28 C 10.411481 11.273193 11.344242 10.610264 9.743820 29 C 9.465609 10.263182 10.220026 9.417856 8.592471 30 C 8.140876 8.996684 9.023131 8.237317 7.343999 31 C 11.770193 12.583376 12.592219 11.840400 11.025811 32 H 4.977245 5.208761 5.467896 5.366069 5.078214 33 H 4.275234 5.416399 6.331942 6.208104 5.231180 34 H 1.083522 2.127791 3.397192 3.848804 3.400417 35 H 3.398823 2.147153 1.088947 2.172911 3.392521 36 H 3.945025 4.863607 4.851703 3.890620 2.679580 37 H 7.274929 8.465207 9.140017 8.764643 7.676582 38 H 9.006365 10.102728 10.575762 10.057261 9.012576 39 H 11.065055 12.052942 12.355292 11.751251 10.793514 40 H 9.878032 10.577126 10.392808 9.530130 8.794876 41 H 7.468183 8.255914 8.169102 7.312332 6.456871 42 H 4.057351 5.016925 5.107222 4.174807 2.919809 43 H 4.450736 5.688634 6.161783 5.481267 4.175083 21 22 23 24 25 21 C 0.000000 22 C 1.385460 0.000000 23 C 3.800631 2.430500 0.000000 24 C 3.534043 2.225414 1.397210 0.000000 25 C 4.808353 3.604157 2.549823 1.471142 0.000000 26 C 6.028114 4.732023 3.020427 2.508362 1.400809 27 C 7.224053 5.987451 4.404331 3.777155 2.421138 28 C 7.416241 6.330051 5.216132 4.266538 2.795625 29 C 6.468834 5.543278 4.965060 3.756528 2.421098 30 C 5.103816 4.159064 3.788921 2.477853 1.401259 31 C 8.795340 7.743807 6.620860 5.696395 4.225500 32 H 6.597275 7.814724 9.871588 10.021823 11.363161 33 H 4.658432 5.294973 6.650810 7.245405 8.691314 34 H 3.872354 4.589499 6.232365 6.569802 7.937969 35 H 6.004825 7.051191 9.127011 8.862659 9.887452 36 H 1.085027 2.090843 4.465982 3.873952 4.926332 37 H 4.847034 3.493230 1.081388 2.233266 2.939100 38 H 6.212767 4.848913 2.716509 2.745673 2.165610 39 H 8.161246 6.878728 5.061137 4.654469 3.405380 40 H 6.948315 6.184011 5.910368 4.625111 3.405601 41 H 4.468236 3.764240 4.059103 2.664906 2.146922 42 H 2.702767 3.908873 6.126618 5.931537 7.123211 43 H 2.781113 3.512148 5.254937 5.421830 6.734843 26 27 28 29 30 26 C 0.000000 27 C 1.385328 0.000000 28 C 2.410050 1.400834 0.000000 29 C 2.789219 2.426575 1.401096 0.000000 30 C 2.415555 2.789356 2.410059 1.384944 0.000000 31 C 3.716479 2.450414 1.429877 2.452798 3.717805 32 H 12.503787 13.751310 13.966480 12.960833 11.633395 33 H 9.546544 10.897640 11.454636 10.759384 9.389624 34 H 8.950891 10.229595 10.602641 9.769773 8.424339 35 H 11.139390 12.157674 12.060689 10.919384 9.779757 36 H 6.253838 7.322814 7.309687 6.215433 4.918462 37 H 2.889799 4.222518 5.268905 5.302956 4.312620 38 H 1.084975 2.130138 3.386113 3.874071 3.406152 39 H 2.148348 1.084544 2.156561 3.408190 3.873880 40 H 3.873880 3.408172 2.156743 1.084679 2.148181 41 H 3.393867 3.873537 3.397281 2.147804 1.084265 42 H 8.323533 9.472190 9.584065 8.566306 7.281641 43 H 7.740626 8.990410 9.351869 8.543328 7.219550 31 32 33 34 35 31 C 0.000000 32 H 15.324904 0.000000 33 H 12.873578 4.161932 0.000000 34 H 11.988809 5.186330 3.805124 0.000000 35 H 13.263402 6.127024 7.320778 4.266713 0.000000 36 H 8.625737 6.782479 5.438094 4.511310 5.822938 37 H 6.601105 10.715345 7.266000 6.977727 10.047349 38 H 4.578653 12.506586 9.275723 8.870673 11.427673 39 H 2.670360 14.639381 11.617550 11.047576 13.129309 40 H 2.673915 13.300211 11.387561 10.283037 11.031895 41 H 4.597645 10.880274 8.955812 7.865642 8.912300 42 H 10.906093 4.578344 3.834771 4.520110 6.145651 43 H 10.725802 5.130742 2.770981 4.496751 7.245497 36 37 38 39 40 36 H 0.000000 37 H 5.544432 0.000000 38 H 6.610459 2.221239 0.000000 39 H 8.325234 4.668165 2.454168 0.000000 40 H 6.537403 6.327723 4.958693 4.302078 0.000000 41 H 4.105545 4.792628 4.298784 4.958074 2.482261 42 H 2.682017 7.103699 8.492697 10.404292 8.904926 43 H 3.326559 6.088168 7.696972 9.811178 9.076469 41 42 43 41 H 0.000000 42 H 6.542570 0.000000 43 H 6.706650 1.783653 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): 0.3177759 0.0584275 0.0553414 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 2805.2674935389 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000864 -0.000407 0.000253 Rot= 1.000000 0.000004 -0.000003 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2887. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3365 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2887. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3289 3189. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910804 A.U. after 8 cycles NFock= 8 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 0.000004664 0.000000889 0.000011862 2 9 0.000004765 -0.000011253 0.000006030 3 9 -0.000019491 -0.000033450 -0.000047181 4 8 -0.000139915 -0.000098454 0.000099956 5 1 0.000128453 0.000011641 -0.000024978 6 7 0.000090943 -0.000058407 -0.000014917 7 7 0.000096791 0.000039161 0.000024266 8 7 -0.000019921 -0.000006135 -0.000050344 9 7 -0.000000155 0.000012058 -0.000062211 10 7 -0.000021401 0.000007954 0.000021208 11 6 -0.000130901 0.000004669 0.000033749 12 6 -0.000028084 0.000005033 -0.000028834 13 6 -0.000034823 -0.000001192 0.000020356 14 6 0.000022436 0.000098227 -0.000012654 15 6 -0.000013506 -0.000024806 0.000032942 16 6 0.000004210 0.000031499 -0.000017866 17 6 -0.000004799 -0.000052772 -0.000037760 18 6 -0.000010393 0.000059286 -0.000002392 19 6 0.000005570 -0.000020789 0.000021823 20 6 0.000033010 0.000069294 0.000024633 21 6 0.000015519 -0.000052642 -0.000045284 22 6 -0.000009119 0.000009983 0.000018245 23 6 -0.000003080 0.000010605 -0.000021943 24 6 0.000002149 -0.000037316 0.000045255 25 6 -0.000002141 0.000013243 0.000004356 26 6 0.000005657 -0.000033134 -0.000010773 27 6 -0.000007655 -0.000013363 0.000040173 28 6 -0.000013631 -0.000006349 -0.000002278 29 6 -0.000006518 0.000036846 0.000001817 30 6 0.000011435 0.000002548 -0.000000660 31 6 0.000044145 -0.000014941 -0.000034579 32 1 -0.000003654 -0.000006933 0.000014897 33 1 0.000005938 0.000025595 -0.000001867 34 1 -0.000014125 0.000014956 -0.000002031 35 1 -0.000005707 -0.000010894 0.000010784 36 1 0.000006955 -0.000001226 0.000001714 37 1 0.000006278 0.000004661 -0.000011621 38 1 -0.000007697 0.000020555 0.000008566 39 1 0.000003390 0.000004725 -0.000014001 40 1 0.000003986 -0.000012987 -0.000006797 41 1 -0.000003898 -0.000002250 0.000010701 42 1 0.000011648 -0.000009207 0.000001555 43 1 -0.000007327 0.000025070 -0.000003919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139915 RMS 0.000035698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127499 RMS 0.000019743 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= -1.20D-06 DEPred=-1.25D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-03 DXNew= 1.6798D-01 2.1803D-02 Trust test= 9.61D-01 RLast= 7.27D-03 DXMaxT set to 9.99D-02 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00718 0.00917 0.01151 0.01197 Eigenvalues --- 0.01291 0.01473 0.01566 0.01667 0.01705 Eigenvalues --- 0.01743 0.01795 0.01835 0.01988 0.02045 Eigenvalues --- 0.02077 0.02078 0.02081 0.02139 0.02147 Eigenvalues --- 0.02174 0.02181 0.02182 0.02208 0.02212 Eigenvalues --- 0.02215 0.02245 0.02286 0.02288 0.02329 Eigenvalues --- 0.02337 0.02463 0.02510 0.02525 0.03178 Eigenvalues --- 0.03478 0.04505 0.05499 0.06906 0.07395 Eigenvalues --- 0.07891 0.08263 0.09449 0.12589 0.13278 Eigenvalues --- 0.15737 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16026 0.16058 Eigenvalues --- 0.16350 0.17303 0.20200 0.22030 0.22182 Eigenvalues --- 0.22973 0.23277 0.23437 0.23656 0.23681 Eigenvalues --- 0.23756 0.24017 0.24593 0.24901 0.24965 Eigenvalues --- 0.24998 0.25008 0.25214 0.25542 0.25871 Eigenvalues --- 0.26673 0.27972 0.28729 0.32529 0.34143 Eigenvalues --- 0.34340 0.34565 0.34949 0.35124 0.35311 Eigenvalues --- 0.35368 0.35385 0.35444 0.35519 0.35614 Eigenvalues --- 0.35797 0.35827 0.35901 0.36263 0.37615 Eigenvalues --- 0.39925 0.40945 0.41441 0.41708 0.42453 Eigenvalues --- 0.43691 0.44019 0.44530 0.45528 0.45610 Eigenvalues --- 0.46650 0.46712 0.46893 0.47223 0.48291 Eigenvalues --- 0.48895 0.49768 0.51661 0.52325 0.52637 Eigenvalues --- 0.54007 0.54125 0.54354 0.55868 0.57186 Eigenvalues --- 0.60022 0.64744 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.42904399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38718 -0.09353 -0.09808 -0.19238 -0.00320 Iteration 1 RMS(Cart)= 0.00152667 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34937 -0.00001 0.00022 -0.00007 0.00016 3.34953 R2 3.19827 -0.00002 0.00019 -0.00012 0.00007 3.19834 R3 2.53572 -0.00000 -0.00018 0.00006 -0.00012 2.53560 R4 2.57579 -0.00006 0.00010 -0.00018 -0.00007 2.57571 R5 1.82602 -0.00013 0.00019 -0.00036 -0.00017 1.82585 R6 2.66120 0.00008 0.00032 0.00014 0.00046 2.66166 R7 2.56722 0.00003 -0.00002 0.00008 0.00006 2.56727 R8 2.49095 -0.00001 -0.00010 -0.00004 -0.00014 2.49082 R9 2.55154 -0.00002 0.00011 -0.00013 -0.00002 2.55152 R10 2.49374 -0.00001 -0.00003 -0.00001 -0.00004 2.49370 R11 2.54632 0.00000 0.00010 -0.00001 0.00009 2.54641 R12 2.71960 0.00002 -0.00014 0.00010 -0.00005 2.71955 R13 2.52909 -0.00002 -0.00006 -0.00002 -0.00008 2.52901 R14 2.53640 0.00005 -0.00008 0.00016 0.00007 2.53648 R15 2.19544 0.00003 -0.00002 0.00003 0.00002 2.19546 R16 2.04373 -0.00002 0.00003 -0.00009 -0.00006 2.04367 R17 2.04161 -0.00002 0.00004 -0.00009 -0.00006 2.04155 R18 2.92209 -0.00001 -0.00012 -0.00003 -0.00015 2.92194 R19 2.05652 -0.00001 0.00001 -0.00004 -0.00003 2.05650 R20 2.06606 -0.00002 0.00004 -0.00009 -0.00006 2.06601 R21 2.96283 0.00003 -0.00035 0.00024 -0.00011 2.96271 R22 2.78700 -0.00006 0.00026 -0.00023 0.00003 2.78703 R23 2.64196 0.00001 0.00003 0.00001 0.00004 2.64200 R24 2.63657 0.00002 0.00013 0.00003 0.00016 2.63673 R25 2.62110 -0.00000 0.00003 -0.00002 0.00001 2.62111 R26 2.04756 -0.00001 0.00008 -0.00007 0.00000 2.04756 R27 2.64203 0.00004 0.00007 0.00011 0.00018 2.64221 R28 2.59846 0.00001 -0.00012 0.00006 -0.00006 2.59840 R29 2.05781 -0.00001 0.00002 -0.00004 -0.00001 2.05780 R30 2.57846 -0.00001 -0.00008 -0.00000 -0.00008 2.57837 R31 2.61814 -0.00001 -0.00009 0.00008 -0.00001 2.61813 R32 2.05040 -0.00000 -0.00002 0.00000 -0.00001 2.05039 R33 2.64034 -0.00000 -0.00005 -0.00001 -0.00006 2.64028 R34 2.04353 -0.00001 0.00001 -0.00004 -0.00004 2.04349 R35 2.78006 0.00002 0.00001 0.00006 0.00007 2.78013 R36 2.64715 0.00002 -0.00002 0.00006 0.00004 2.64718 R37 2.64800 0.00001 0.00008 0.00000 0.00008 2.64808 R38 2.61789 0.00001 -0.00008 0.00004 -0.00004 2.61785 R39 2.05031 -0.00002 0.00005 -0.00010 -0.00005 2.05025 R40 2.64719 0.00000 0.00005 0.00000 0.00005 2.64724 R41 2.04949 -0.00001 0.00004 -0.00006 -0.00003 2.04946 R42 2.64769 0.00001 0.00001 0.00003 0.00004 2.64773 R43 2.70208 -0.00002 -0.00004 -0.00006 -0.00009 2.70198 R44 2.61716 -0.00000 -0.00007 0.00000 -0.00007 2.61709 R45 2.04975 -0.00001 0.00005 -0.00007 -0.00002 2.04973 R46 2.04896 -0.00001 0.00001 -0.00004 -0.00004 2.04893 A1 1.55438 0.00000 -0.00012 0.00007 -0.00006 1.55432 A2 1.89919 0.00003 -0.00027 0.00031 0.00004 1.89923 A3 1.78685 -0.00005 0.00023 -0.00042 -0.00019 1.78666 A4 1.78461 -0.00004 0.00019 -0.00039 -0.00021 1.78441 A5 1.91565 0.00002 -0.00013 0.00019 0.00006 1.91571 A6 2.10949 -0.00002 -0.00007 -0.00012 -0.00020 2.10930 A7 2.25712 0.00001 0.00020 -0.00006 0.00014 2.25727 A8 1.95896 -0.00000 -0.00004 0.00007 0.00003 1.95899 A9 2.01193 0.00005 -0.00022 0.00048 0.00026 2.01219 A10 2.15064 -0.00002 0.00012 -0.00024 -0.00012 2.15053 A11 2.12059 -0.00002 0.00011 -0.00026 -0.00015 2.12044 A12 1.92571 0.00002 -0.00006 0.00014 0.00008 1.92579 A13 2.21592 0.00000 -0.00002 0.00002 -0.00001 2.21591 A14 2.14155 -0.00002 0.00008 -0.00015 -0.00007 2.14148 A15 1.95963 0.00001 -0.00013 0.00009 -0.00004 1.95959 A16 1.87689 -0.00001 0.00013 -0.00011 0.00002 1.87692 A17 1.91090 0.00001 0.00001 0.00010 0.00011 1.91102 A18 1.91976 0.00000 0.00004 0.00004 0.00008 1.91984 A19 1.88219 -0.00000 -0.00011 0.00006 -0.00005 1.88214 A20 1.91445 -0.00001 0.00007 -0.00019 -0.00012 1.91432 A21 1.83786 0.00001 -0.00011 0.00010 -0.00001 1.83784 A22 1.94784 0.00004 -0.00010 0.00036 0.00025 1.94810 A23 1.95749 -0.00005 -0.00030 -0.00007 -0.00037 1.95712 A24 1.92949 -0.00002 0.00036 -0.00008 0.00028 1.92977 A25 1.95086 0.00001 0.00036 -0.00021 0.00015 1.95101 A26 1.84263 0.00000 -0.00019 -0.00009 -0.00028 1.84235 A27 2.09223 0.00004 0.00013 0.00012 0.00025 2.09248 A28 2.11995 -0.00002 -0.00005 -0.00006 -0.00011 2.11983 A29 2.06923 -0.00002 -0.00008 -0.00006 -0.00014 2.06908 A30 2.08093 0.00003 -0.00001 0.00014 0.00013 2.08106 A31 2.13348 -0.00000 0.00018 -0.00007 0.00011 2.13360 A32 2.06648 -0.00003 -0.00022 -0.00003 -0.00026 2.06622 A33 2.06802 -0.00001 0.00003 -0.00006 -0.00003 2.06798 A34 2.09046 0.00003 -0.00004 0.00014 0.00010 2.09056 A35 2.12280 -0.00002 0.00003 -0.00013 -0.00009 2.12271 A36 2.05389 -0.00001 -0.00001 -0.00006 -0.00007 2.05382 A37 2.07453 -0.00000 0.00001 -0.00003 -0.00001 2.07451 A38 2.15232 0.00001 -0.00001 0.00009 0.00007 2.15239 A39 2.12363 0.00002 0.00001 0.00010 0.00012 2.12375 A40 2.06438 -0.00001 -0.00005 0.00002 -0.00003 2.06435 A41 2.10738 0.00001 -0.00003 0.00006 0.00003 2.10741 A42 2.11049 0.00000 0.00007 -0.00008 -0.00001 2.11048 A43 2.23070 -0.00002 -0.00018 0.00023 0.00005 2.23075 A44 2.04371 0.00001 0.00007 -0.00011 -0.00005 2.04367 A45 2.00868 0.00001 0.00011 -0.00012 -0.00000 2.00868 A46 1.96578 0.00001 0.00007 -0.00007 0.00000 1.96578 A47 2.18996 -0.00003 -0.00007 0.00009 0.00002 2.18998 A48 2.12624 0.00002 -0.00001 -0.00001 -0.00002 2.12622 A49 1.94556 0.00001 -0.00000 0.00005 0.00005 1.94560 A50 2.10127 -0.00001 0.00012 -0.00012 0.00000 2.10127 A51 2.23631 0.00000 -0.00012 0.00007 -0.00005 2.23626 A52 2.00003 -0.00002 0.00010 -0.00012 -0.00002 2.00002 A53 2.09333 0.00001 -0.00007 0.00009 0.00002 2.09335 A54 2.18975 0.00001 -0.00003 0.00003 -0.00000 2.18975 A55 2.12395 -0.00000 0.00005 -0.00005 -0.00000 2.12394 A56 2.08059 0.00000 -0.00000 0.00002 0.00002 2.08061 A57 2.07865 0.00000 -0.00004 0.00003 -0.00002 2.07863 A58 2.10632 -0.00000 0.00003 -0.00001 0.00002 2.10633 A59 2.10605 0.00001 -0.00003 0.00007 0.00004 2.10609 A60 2.07079 -0.00001 0.00000 -0.00005 -0.00005 2.07074 A61 2.09031 -0.00001 0.00005 -0.00007 -0.00002 2.09029 A62 2.10116 -0.00000 0.00000 -0.00002 -0.00002 2.10114 A63 2.09171 0.00001 -0.00005 0.00009 0.00004 2.09175 A64 2.09444 0.00001 -0.00009 0.00012 0.00003 2.09447 A65 2.09285 -0.00001 0.00003 -0.00006 -0.00003 2.09282 A66 2.09590 -0.00001 0.00007 -0.00006 0.00000 2.09590 A67 2.09047 -0.00001 0.00007 -0.00008 -0.00001 2.09046 A68 2.09144 0.00001 -0.00007 0.00010 0.00003 2.09147 A69 2.10127 -0.00000 0.00000 -0.00002 -0.00002 2.10126 A70 2.10617 0.00000 -0.00001 0.00002 0.00001 2.10619 A71 2.07579 0.00000 -0.00006 0.00006 0.00000 2.07580 A72 2.10122 -0.00001 0.00007 -0.00008 -0.00002 2.10120 A73 3.14045 0.00000 0.00023 -0.00008 0.00015 3.14060 A74 3.14182 -0.00003 0.00018 -0.00149 -0.00131 3.14051 D1 -0.00469 0.00000 0.00015 -0.00029 -0.00014 -0.00483 D2 3.08482 0.00001 -0.00003 -0.00004 -0.00007 3.08475 D3 -0.00186 -0.00001 -0.00009 0.00016 0.00007 -0.00180 D4 3.12962 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0.00023 0.00018 -2.40890 D23 -1.30652 -0.00001 0.00025 -0.00030 -0.00005 -1.30657 D24 2.86253 -0.00001 0.00019 -0.00033 -0.00014 2.86240 D25 0.78348 0.00000 0.00003 -0.00010 -0.00006 0.78342 D26 0.01019 -0.00000 -0.00017 0.00034 0.00017 0.01036 D27 -3.08149 -0.00000 0.00001 0.00010 0.00011 -3.08138 D28 -0.01189 -0.00000 0.00010 -0.00022 -0.00012 -0.01201 D29 3.14127 -0.00000 0.00005 -0.00018 -0.00013 3.14115 D30 1.14337 0.00003 0.00014 0.00079 0.00092 1.14429 D31 -0.96287 -0.00001 0.00013 0.00034 0.00048 -0.96240 D32 -3.01003 -0.00001 -0.00009 0.00065 0.00055 -3.00948 D33 -3.05049 0.00003 0.00024 0.00074 0.00098 -3.04951 D34 1.12645 -0.00001 0.00024 0.00030 0.00053 1.12699 D35 -0.92070 -0.00001 0.00001 0.00060 0.00061 -0.92010 D36 -0.96328 0.00002 0.00028 0.00056 0.00084 -0.96244 D37 -3.06953 -0.00002 0.00028 0.00012 0.00040 -3.06913 D38 1.16650 -0.00002 0.00005 0.00042 0.00047 1.16697 D39 -0.05407 -0.00002 -0.00065 0.00039 -0.00026 -0.05434 D40 -3.13069 -0.00001 -0.00046 0.00030 -0.00016 -3.13085 D41 1.98527 0.00001 -0.00063 0.00068 0.00005 1.98532 D42 -1.09135 0.00001 -0.00043 0.00059 0.00016 -1.09120 D43 -2.18519 0.00002 -0.00011 0.00033 0.00022 -2.18497 D44 1.02137 0.00002 0.00009 0.00023 0.00032 1.02170 D45 0.10022 -0.00002 -0.00070 -0.00023 -0.00093 0.09929 D46 -3.02641 -0.00001 -0.00052 -0.00023 -0.00075 -3.02716 D47 -1.95929 -0.00001 -0.00060 -0.00017 -0.00077 -1.96006 D48 1.19725 -0.00001 -0.00042 -0.00017 -0.00059 1.19667 D49 2.22513 0.00000 -0.00112 0.00010 -0.00102 2.22411 D50 -0.90151 0.00001 -0.00094 0.00011 -0.00083 -0.90235 D51 -3.10275 -0.00000 0.00014 -0.00036 -0.00022 -3.10296 D52 -0.03511 0.00000 -0.00075 0.00036 -0.00039 -0.03550 D53 -0.02425 -0.00001 -0.00005 -0.00027 -0.00032 -0.02457 D54 3.04339 -0.00000 -0.00094 0.00045 -0.00049 3.04290 D55 0.06207 0.00002 -0.00017 0.00085 0.00068 0.06274 D56 -3.12556 0.00001 -0.00032 0.00077 0.00045 -3.12512 D57 -3.01539 0.00002 0.00002 0.00075 0.00077 -3.01462 D58 0.08017 0.00001 -0.00013 0.00067 0.00054 0.08071 D59 -3.14090 0.00000 -0.00005 0.00030 0.00025 -3.14066 D60 -0.06584 -0.00000 0.00022 -0.00041 -0.00019 -0.06603 D61 0.07180 -0.00000 0.00079 -0.00040 0.00039 0.07219 D62 -3.13632 -0.00001 0.00106 -0.00110 -0.00004 -3.13637 D63 -3.10974 0.00000 0.00009 -0.00004 0.00004 -3.10970 D64 0.10454 0.00000 0.00014 0.00002 0.00016 0.10470 D65 0.09921 0.00001 -0.00018 0.00068 0.00049 0.09971 D66 -2.96969 0.00001 -0.00013 0.00074 0.00061 -2.96908 D67 -0.04266 -0.00001 -0.00000 -0.00028 -0.00028 -0.04294 D68 3.02274 -0.00001 -0.00006 -0.00035 -0.00041 3.02233 D69 3.04791 -0.00001 0.00001 -0.00048 -0.00047 3.04744 D70 -0.04651 -0.00001 0.00016 -0.00039 -0.00023 -0.04675 D71 0.08277 0.00000 0.00014 0.00011 0.00025 0.08301 D72 -3.11540 0.00000 -0.00006 0.00038 0.00032 -3.11508 D73 -3.07353 -0.00000 -0.00004 0.00010 0.00007 -3.07346 D74 0.01149 0.00000 -0.00024 0.00038 0.00014 0.01163 D75 0.00821 0.00001 0.00002 -0.00001 0.00001 0.00822 D76 3.13749 0.00000 0.00007 -0.00005 0.00002 3.13751 D77 -3.12230 -0.00000 0.00000 -0.00004 -0.00004 -3.12234 D78 0.00698 -0.00000 0.00005 -0.00009 -0.00004 0.00694 D79 -3.05509 -0.00001 -0.00071 -0.00062 -0.00133 -3.05642 D80 0.08587 -0.00001 -0.00064 -0.00066 -0.00130 0.08456 D81 0.09942 -0.00001 -0.00076 -0.00057 -0.00133 0.09809 D82 -3.04281 -0.00001 -0.00069 -0.00061 -0.00130 -3.04411 D83 -3.13851 -0.00000 0.00004 -0.00004 -0.00000 -3.13852 D84 0.01093 -0.00000 0.00001 -0.00013 -0.00012 0.01081 D85 0.00371 -0.00000 -0.00003 -0.00000 -0.00003 0.00368 D86 -3.13003 -0.00000 -0.00006 -0.00009 -0.00015 -3.13018 D87 3.13885 0.00000 -0.00004 0.00005 0.00001 3.13886 D88 -0.00182 0.00000 -0.00007 0.00009 0.00002 -0.00180 D89 -0.00336 0.00000 0.00003 0.00000 0.00004 -0.00332 D90 3.13915 0.00000 0.00000 0.00005 0.00005 3.13920 D91 -0.00140 -0.00000 0.00002 -0.00002 -0.00000 -0.00140 D92 -3.14024 -0.00000 -0.00000 -0.00002 -0.00002 -3.14026 D93 3.13250 0.00000 0.00005 0.00007 0.00011 3.13261 D94 -0.00634 0.00000 0.00003 0.00006 0.00009 -0.00625 D95 -0.00131 0.00000 -0.00001 0.00004 0.00003 -0.00128 D96 3.14159 0.00000 -0.00004 0.00009 0.00004 -3.14155 D97 3.13754 0.00000 0.00001 0.00004 0.00006 3.13760 D98 -0.00274 0.00000 -0.00002 0.00009 0.00007 -0.00268 D99 0.00166 -0.00000 0.00001 -0.00004 -0.00003 0.00163 D100 -3.14079 -0.00000 -0.00000 -0.00000 -0.00001 -3.14079 D101 -3.14124 -0.00000 0.00004 -0.00008 -0.00004 -3.14128 D102 -0.00050 -0.00000 0.00003 -0.00005 -0.00002 -0.00052 D103 0.00070 0.00000 -0.00002 0.00002 -0.00001 0.00069 D104 3.14136 -0.00000 0.00001 -0.00003 -0.00002 3.14134 D105 -3.14004 -0.00000 -0.00001 -0.00002 -0.00003 -3.14006 D106 0.00062 -0.00000 0.00002 -0.00007 -0.00004 0.00058 Item Value Threshold Converged? Maximum Force 0.000127 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.007100 0.000006 NO RMS Displacement 0.001527 0.000004 NO Predicted change in Energy=-4.213694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188602 5.345686 7.723766 2 9 0 -0.331912 7.418494 1.477337 3 9 0 2.978446 10.160186 4.814494 4 8 0 2.738623 5.924758 5.046896 5 1 0 1.789585 5.747320 5.009731 6 7 0 5.129101 6.098436 1.599025 7 7 0 4.906339 8.154391 2.516709 8 7 0 4.748238 7.195185 3.453720 9 7 0 1.892138 7.715054 8.751650 10 7 0 -0.117118 9.170336 15.935829 11 6 0 5.131971 7.445973 1.426480 12 6 0 4.879216 5.979351 2.887714 13 6 0 4.431808 7.538270 4.815059 14 6 0 2.937303 7.315825 5.143356 15 6 0 2.029088 8.100325 4.134542 16 6 0 1.211413 7.399546 3.242933 17 6 0 0.448275 8.106109 2.325196 18 6 0 0.416218 9.503928 2.320061 19 6 0 1.261253 10.165273 3.179829 20 6 0 2.070282 9.492348 4.048320 21 6 0 2.586823 7.835984 6.478169 22 6 0 2.215707 7.113695 7.600690 23 6 0 1.742837 5.493663 9.349777 24 6 0 1.635900 6.833585 9.730925 25 6 0 1.262793 7.312662 11.070943 26 6 0 1.085777 6.430850 12.144904 27 6 0 0.730762 6.904502 13.397377 28 6 0 0.547951 8.279271 13.594856 29 6 0 0.725667 9.170082 12.528085 30 6 0 1.080194 8.686224 11.279823 31 6 0 0.181560 8.771529 14.886308 32 1 0 5.312149 7.920579 0.471571 33 1 0 4.784453 5.061078 3.448902 34 1 0 1.201422 6.317070 3.196371 35 1 0 -0.316441 10.010580 1.693720 36 1 0 2.604732 8.912915 6.609208 37 1 0 1.569763 4.612349 9.952015 38 1 0 1.230922 5.363604 12.014398 39 1 0 0.596173 6.217589 14.225774 40 1 0 0.584124 10.234071 12.684295 41 1 0 1.220074 9.366586 10.447279 42 1 0 4.692593 8.585021 4.958570 43 1 0 5.020200 6.915715 5.494390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047510 0.000000 3 F 5.680416 5.441688 0.000000 4 O 2.793471 4.939755 4.248573 0.000000 5 H 2.772456 4.446502 4.574374 0.966198 0.000000 6 N 6.835613 5.619610 5.609133 4.199090 4.786289 7 N 6.510634 5.390836 3.608296 4.009003 4.660827 8 N 5.310901 5.455628 3.711482 2.861948 3.642953 9 N 2.599681 7.612488 4.760245 4.200821 4.229002 10 N 9.347849 14.565819 11.586475 11.715711 11.607419 11 C 7.261573 5.464189 4.845954 4.598872 5.186199 12 C 5.570307 5.587141 4.980440 3.040918 3.755344 13 C 4.277847 5.817883 2.997784 2.350329 3.197928 14 C 3.331744 4.913043 2.863605 1.408490 1.948158 15 C 4.527252 3.619386 2.367835 2.463518 2.521895 16 C 5.025047 2.345110 3.635016 2.785974 2.487108 17 C 6.308188 1.341779 4.100927 4.172725 3.817031 18 C 7.045023 2.370426 3.635641 5.063561 4.820017 19 C 6.688480 3.602978 2.370846 4.863181 4.811028 20 C 5.542356 4.084282 1.363009 3.764509 3.876640 21 C 2.812770 5.805311 2.884978 2.392566 2.674775 22 C 1.772495 6.639180 4.198305 2.865114 2.960005 23 C 1.692489 8.365696 6.623591 4.437592 4.347704 24 C 2.558909 8.505064 6.086049 4.897151 4.846985 25 C 3.991205 9.725819 7.084843 6.355587 6.282205 26 C 4.684045 10.806585 8.439494 7.305460 7.202310 27 C 6.061772 11.978348 9.450791 8.644185 8.533041 28 C 6.765158 12.179875 9.302683 9.132929 9.036416 29 C 6.312501 11.238574 8.096592 8.399542 8.329038 30 C 5.003330 9.984484 6.897565 7.016086 6.960923 31 C 8.189422 13.486840 10.544780 10.557306 10.453629 32 H 8.305477 5.754918 5.415071 5.616043 6.142183 33 H 5.009381 5.968389 5.579195 2.735864 3.446208 34 H 4.734492 2.553297 4.532734 2.437486 1.989680 35 H 8.024832 2.601148 4.540694 6.105010 5.797125 36 H 3.760389 6.098628 2.217283 3.374585 3.639201 37 H 2.426075 9.127485 7.691359 5.210455 5.075692 38 H 4.396248 10.848717 8.826078 7.150814 7.037379 39 H 6.750716 12.838464 10.478143 9.430145 9.304883 40 H 7.146853 11.591484 8.226300 9.030056 8.971233 41 H 4.952092 9.309327 5.953985 6.581512 6.556704 42 H 4.940605 6.222975 2.332424 3.301939 4.059880 43 H 3.931037 6.710782 3.893277 2.527418 3.469426 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 2.188106 1.350208 0.000000 9 N 8.015699 6.939230 6.041162 0.000000 10 N 15.572518 14.364541 13.541638 7.600486 0.000000 11 C 1.358542 1.319609 2.078425 8.014178 15.525707 12 C 1.318083 2.206621 1.347505 6.805956 14.331749 13 C 3.591965 2.426354 1.439124 4.688062 12.125506 14 C 4.341462 3.388151 2.479699 3.777769 11.368649 15 C 4.477330 3.301346 2.945603 4.635178 12.042487 16 C 4.443376 3.840530 3.548989 5.559577 12.884498 17 C 5.144726 4.462438 4.537955 6.598255 13.663878 18 C 5.859056 4.692666 5.038043 6.836940 13.630292 19 C 5.830810 4.215451 4.588628 6.119378 12.868774 20 C 5.184019 3.489868 3.577982 5.031086 12.091372 21 C 5.769601 4.601598 3.772218 2.380321 9.926687 22 C 6.748229 5.845461 4.859806 1.338297 8.896425 23 C 8.479781 7.986115 6.833089 2.305347 7.768747 24 C 8.880917 8.030268 7.015747 1.342246 6.858156 25 C 10.302422 9.335890 8.377601 2.436619 5.387228 26 C 11.299316 10.500925 9.462268 3.716662 4.829374 27 C 12.617299 11.721203 10.728510 4.856806 3.506656 28 C 13.024705 11.905313 11.029972 5.057848 2.591615 29 C 12.176600 10.896664 10.120543 4.211796 3.510414 30 C 10.807781 9.576763 8.770726 2.827381 4.831802 31 C 14.428287 13.255617 12.411425 6.455714 1.161787 32 H 2.150550 2.098081 3.120482 8.960939 16.437217 33 H 2.148706 3.233021 2.134420 6.597592 14.029781 34 H 4.245701 4.190955 3.662952 5.769972 13.121489 35 H 6.705801 5.603587 6.055991 7.743490 14.268266 36 H 6.276596 4.756185 4.183577 2.555919 9.719084 37 H 9.200531 8.886088 7.681248 3.342391 7.708881 38 H 11.145212 10.559511 9.434585 4.075788 5.629036 39 H 13.416274 12.626596 11.585874 5.821336 3.485941 40 H 12.674522 11.242171 10.572520 4.849953 3.492240 41 H 10.210430 8.829037 8.128517 2.460566 5.652502 42 H 4.202402 2.488737 2.049223 4.794461 11.999006 43 H 3.981667 3.227052 2.077595 4.586225 11.853227 11 12 13 14 15 11 C 0.000000 12 C 2.085682 0.000000 13 C 3.461389 2.518940 0.000000 14 C 4.318411 3.262684 1.546224 0.000000 15 C 4.170092 3.765148 2.559702 1.567801 0.000000 16 C 4.321161 3.949165 3.586331 2.568523 1.398088 17 C 4.814611 4.946995 4.731849 3.842113 2.402652 18 C 5.222260 5.715174 5.119941 4.372031 2.804245 19 C 5.044927 5.540481 4.430299 3.844988 2.401053 20 C 4.520579 4.645240 3.159607 2.586132 1.395298 21 C 5.670049 4.646882 2.501708 1.474832 2.423537 22 C 6.836364 5.531108 3.584845 2.569056 3.608663 23 C 8.836084 7.199377 5.654614 4.737194 5.837406 24 C 9.031132 7.620915 5.699072 4.792911 5.751411 25 C 10.392496 9.045521 7.016384 6.159568 7.022910 26 C 11.501600 10.014469 8.133200 7.296096 8.236679 27 C 12.765822 11.336604 9.367796 8.553764 9.429515 28 C 13.029851 11.776773 9.629033 8.835445 9.577230 29 C 12.067879 10.971302 8.711433 7.928671 8.561241 30 C 10.725833 9.601417 7.371858 6.556148 7.231785 31 C 14.402453 13.184479 11.000709 10.229287 10.929975 32 H 1.081465 3.129464 4.448264 5.275528 4.922211 33 H 3.146218 1.080342 2.850829 3.371502 4.159227 34 H 4.456024 3.706142 3.814037 2.793124 2.178347 35 H 6.027754 6.683657 6.196850 5.454222 3.886926 36 H 5.949750 5.256290 2.906342 2.193176 2.667515 37 H 9.664548 7.919944 6.568153 5.683498 6.798525 38 H 11.474252 9.848124 8.173453 7.343985 8.379668 39 H 13.634674 12.122409 10.247822 9.443375 10.364888 40 H 12.457721 11.511883 9.164982 8.421364 8.929673 41 H 10.018309 9.055920 6.736459 5.940210 6.489111 42 H 3.737130 3.333585 1.088252 2.173948 2.829879 43 H 4.103847 2.773340 1.093284 2.149831 3.492741 16 17 18 19 20 16 C 0.000000 17 C 1.387031 0.000000 18 C 2.431554 1.398195 0.000000 19 C 2.766896 2.373075 1.375014 0.000000 20 C 2.401275 2.742575 2.392267 1.364417 0.000000 21 C 3.542454 4.679054 4.978296 4.249915 2.985720 22 C 4.481111 5.651507 6.069301 5.455926 4.277671 23 C 6.419373 7.605623 8.201161 7.753975 6.648470 24 C 6.526449 7.607535 7.971151 7.359169 6.288856 25 C 7.828660 8.819358 9.060698 8.390892 7.397317 26 C 8.955403 9.981962 10.315991 9.713357 8.711871 27 C 10.177860 11.140774 11.382569 10.738359 9.792657 28 C 10.410399 11.271431 11.341875 10.608421 9.742967 29 C 9.464924 10.261965 10.218168 9.416323 8.591755 30 C 8.140292 8.995621 9.021465 8.235914 7.343347 31 C 11.769075 12.581552 12.589759 11.838493 11.024919 32 H 4.976742 5.208419 5.467546 5.364986 5.076741 33 H 4.275216 5.416399 6.332036 6.207911 5.230888 34 H 1.083523 2.127637 3.397135 3.848704 3.400460 35 H 3.398809 2.147221 1.088939 2.172917 3.392514 36 H 3.945051 4.863537 4.851357 3.890241 2.679464 37 H 7.273834 8.463596 9.138103 8.763142 7.675840 38 H 9.004667 10.100223 10.572899 10.055176 9.011629 39 H 11.063378 12.050400 12.352263 11.749019 10.792479 40 H 9.877618 10.576276 10.391277 9.528805 8.794253 41 H 7.468060 8.255465 8.168030 7.311322 6.456419 42 H 4.058001 5.017793 5.108180 4.175549 2.920327 43 H 4.450843 5.688877 6.162131 5.481469 4.175185 21 22 23 24 25 21 C 0.000000 22 C 1.385453 0.000000 23 C 3.800646 2.430518 0.000000 24 C 3.534045 2.225430 1.397176 0.000000 25 C 4.808377 3.604204 2.549826 1.471180 0.000000 26 C 6.028219 4.732114 3.020395 2.508411 1.400829 27 C 7.224130 5.987521 4.404297 3.777192 2.421146 28 C 7.416248 6.330087 5.216135 4.266568 2.795616 29 C 6.468786 5.543299 4.965112 3.756574 2.421111 30 C 5.103794 4.159117 3.789013 2.477936 1.401301 31 C 8.795302 7.743797 6.620813 5.696377 4.225443 32 H 6.596498 7.814305 9.871801 10.021577 11.362814 33 H 4.658985 5.296134 6.652735 7.246998 8.692941 34 H 3.872549 4.589271 6.231817 6.569319 7.937496 35 H 6.004063 7.049540 9.124603 8.860113 9.884586 36 H 1.085022 2.090830 4.465968 3.873934 4.926326 37 H 4.847044 3.493237 1.081369 2.233192 2.939034 38 H 6.212967 4.849066 2.716464 2.745742 2.165630 39 H 8.161328 6.878781 5.061053 4.654476 3.405368 40 H 6.948210 6.183999 5.910422 4.625141 3.405602 41 H 4.468174 3.764289 4.059227 2.664989 2.146948 42 H 2.702685 3.909037 6.127011 5.931802 7.123449 43 H 2.781373 3.512958 5.256173 5.422957 6.735994 26 27 28 29 30 26 C 0.000000 27 C 1.385305 0.000000 28 C 2.410037 1.400859 0.000000 29 C 2.789248 2.426633 1.401117 0.000000 30 C 2.415597 2.789385 2.410035 1.384906 0.000000 31 C 3.716407 2.450372 1.429828 2.452777 3.717735 32 H 12.503929 13.751291 13.965918 12.959808 11.632454 33 H 9.548662 10.899669 11.456226 10.760540 9.390769 34 H 8.950004 10.228740 10.602158 9.769693 8.424357 35 H 11.135886 12.154010 12.057431 10.916771 9.777417 36 H 6.253944 7.322891 7.309660 6.215314 4.918359 37 H 2.889628 4.222371 5.268844 5.302978 4.312680 38 H 1.084948 2.130061 3.386062 3.874072 3.406189 39 H 2.148304 1.084530 2.156598 3.408245 3.873895 40 H 3.873898 3.408227 2.156773 1.084669 2.148129 41 H 3.393894 3.873547 3.397241 2.147744 1.084246 42 H 8.324241 9.472789 9.584205 8.566000 7.281340 43 H 7.742359 8.992031 9.352959 8.543889 7.220082 31 32 33 34 35 31 C 0.000000 32 H 15.324220 0.000000 33 H 12.875105 4.161696 0.000000 34 H 11.988291 5.185929 3.805181 0.000000 35 H 13.260002 6.127217 7.321022 4.266601 0.000000 36 H 8.625668 6.781256 5.438324 4.511668 5.822383 37 H 6.600995 10.715813 7.268154 6.977139 10.044805 38 H 4.578535 12.507254 9.278299 8.869474 11.423884 39 H 2.670359 14.639628 11.619819 11.046445 13.125244 40 H 2.673939 13.298763 11.388376 10.283222 11.029674 41 H 4.597563 10.878914 8.956533 7.866102 8.910690 42 H 10.906154 4.578045 3.834803 4.520755 6.146697 43 H 10.726817 5.130663 2.771151 4.496925 7.245897 36 37 38 39 40 36 H 0.000000 37 H 5.544401 0.000000 38 H 6.610676 2.220951 0.000000 39 H 8.325333 4.667943 2.454054 0.000000 40 H 6.537201 6.327764 4.958685 4.302142 0.000000 41 H 4.105348 4.792738 4.298819 4.958070 2.482177 42 H 2.681657 7.104132 8.493845 10.405118 8.904253 43 H 3.326576 6.089452 7.699232 9.813076 9.076618 41 42 43 41 H 0.000000 42 H 6.541801 0.000000 43 H 6.706626 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): 0.3177455 0.0584309 0.0553484 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 2805.2909473994 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001480 -0.001008 0.000691 Rot= 1.000000 0.000020 -0.000000 -0.000052 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 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2155 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1708 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910833 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 0.000003638 0.000040565 0.000026690 2 9 -0.000010167 -0.000023687 -0.000030751 3 9 -0.000022026 -0.000024867 -0.000023772 4 8 -0.000041667 0.000047153 0.000034752 5 1 0.000046168 0.000004816 -0.000005010 6 7 -0.000077131 0.000028297 -0.000064943 7 7 -0.000084961 -0.000059231 -0.000031788 8 7 0.000040397 -0.000024005 0.000001627 9 7 0.000009738 0.000010116 -0.000009729 10 7 0.000028605 0.000001258 0.000020231 11 6 0.000127396 0.000046449 -0.000051698 12 6 0.000004382 0.000024094 0.000097679 13 6 -0.000029996 -0.000015151 0.000036719 14 6 -0.000016870 -0.000042142 0.000040189 15 6 0.000007095 0.000014942 0.000007935 16 6 0.000005552 0.000015526 -0.000014838 17 6 0.000007473 0.000023818 0.000023256 18 6 -0.000002019 -0.000018899 -0.000008974 19 6 -0.000010519 0.000020921 0.000011677 20 6 0.000043276 -0.000002968 0.000019076 21 6 0.000013718 -0.000040827 -0.000067276 22 6 -0.000017256 -0.000037635 0.000007519 23 6 0.000003737 0.000000893 -0.000054360 24 6 -0.000011174 0.000004183 0.000048576 25 6 -0.000001465 0.000026495 -0.000002401 26 6 0.000006126 -0.000014221 -0.000038218 27 6 -0.000006449 0.000026067 0.000039609 28 6 0.000035146 -0.000027486 -0.000016434 29 6 -0.000008843 0.000022687 0.000035646 30 6 0.000017402 -0.000048330 -0.000027235 31 6 -0.000058079 0.000007137 -0.000016609 32 1 -0.000000703 0.000000840 -0.000012659 33 1 0.000001289 0.000006308 0.000014809 34 1 -0.000015543 0.000003418 0.000012095 35 1 -0.000007365 -0.000006067 0.000006353 36 1 0.000003038 0.000007698 0.000005715 37 1 0.000006303 -0.000009175 -0.000006919 38 1 -0.000004109 0.000004007 0.000001269 39 1 0.000002386 0.000003085 -0.000003237 40 1 0.000002962 -0.000007354 -0.000000716 41 1 -0.000001433 0.000003468 -0.000001556 42 1 0.000008706 0.000000965 -0.000008886 43 1 0.000003245 0.000006838 0.000006585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127396 RMS 0.000029636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094125 RMS 0.000017923 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= -2.87D-07 DEPred=-4.21D-07 R= 6.80D-01 Trust test= 6.80D-01 RLast= 7.37D-03 DXMaxT set to 9.99D-02 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00422 0.00927 0.01150 0.01199 Eigenvalues --- 0.01306 0.01473 0.01566 0.01697 0.01731 Eigenvalues --- 0.01795 0.01816 0.01884 0.01991 0.02048 Eigenvalues --- 0.02055 0.02078 0.02080 0.02140 0.02147 Eigenvalues --- 0.02180 0.02181 0.02183 0.02211 0.02214 Eigenvalues --- 0.02215 0.02266 0.02283 0.02298 0.02330 Eigenvalues --- 0.02339 0.02476 0.02510 0.02525 0.03172 Eigenvalues --- 0.04439 0.05016 0.05515 0.06838 0.07394 Eigenvalues --- 0.07947 0.08270 0.09452 0.12487 0.13220 Eigenvalues --- 0.15775 0.15970 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16018 0.16058 Eigenvalues --- 0.16377 0.17251 0.20111 0.22039 0.22234 Eigenvalues --- 0.22965 0.23220 0.23503 0.23681 0.23747 Eigenvalues --- 0.23778 0.23974 0.24804 0.24929 0.24959 Eigenvalues --- 0.24998 0.25031 0.25386 0.25528 0.25879 Eigenvalues --- 0.27042 0.27963 0.28812 0.33110 0.34275 Eigenvalues --- 0.34401 0.34671 0.34947 0.35118 0.35295 Eigenvalues --- 0.35364 0.35377 0.35440 0.35519 0.35625 Eigenvalues --- 0.35795 0.35831 0.35909 0.36294 0.38208 Eigenvalues --- 0.40381 0.41092 0.41702 0.42397 0.42642 Eigenvalues --- 0.43786 0.44124 0.44495 0.45522 0.45953 Eigenvalues --- 0.46585 0.46713 0.46868 0.47094 0.48521 Eigenvalues --- 0.49202 0.49772 0.51634 0.52368 0.52982 Eigenvalues --- 0.53571 0.54104 0.54659 0.56091 0.57553 Eigenvalues --- 0.60221 0.68637 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.01699193D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96882 0.41185 -0.24110 -0.05427 -0.06951 RFO-DIIS coefs: -0.01579 Iteration 1 RMS(Cart)= 0.00119554 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00005 0.00017 -0.00021 -0.00005 3.34949 R2 3.19834 -0.00004 0.00013 -0.00020 -0.00006 3.19828 R3 2.53560 0.00004 -0.00012 0.00013 0.00001 2.53560 R4 2.57571 -0.00004 0.00004 -0.00004 0.00001 2.57572 R5 1.82585 -0.00005 0.00010 -0.00019 -0.00009 1.82576 R6 2.66166 -0.00005 0.00023 -0.00016 0.00006 2.66173 R7 2.56727 0.00000 -0.00000 0.00002 0.00002 2.56729 R8 2.49082 0.00009 -0.00009 0.00013 0.00004 2.49085 R9 2.55152 0.00003 0.00004 -0.00002 0.00002 2.55155 R10 2.49370 0.00001 -0.00003 0.00003 -0.00000 2.49370 R11 2.54641 -0.00006 0.00008 -0.00011 -0.00003 2.54639 R12 2.71955 0.00004 -0.00010 0.00013 0.00003 2.71958 R13 2.52901 0.00001 -0.00004 0.00004 -0.00000 2.52901 R14 2.53648 0.00002 -0.00003 0.00004 0.00001 2.53649 R15 2.19546 0.00001 -0.00001 0.00002 0.00001 2.19547 R16 2.04367 0.00001 0.00000 -0.00000 -0.00000 2.04367 R17 2.04155 0.00000 0.00002 -0.00003 -0.00001 2.04154 R18 2.92194 0.00000 -0.00009 0.00005 -0.00004 2.92190 R19 2.05650 0.00000 0.00000 -0.00001 -0.00001 2.05649 R20 2.06601 0.00000 0.00002 -0.00003 -0.00001 2.06599 R21 2.96271 -0.00000 -0.00020 0.00011 -0.00010 2.96262 R22 2.78703 -0.00007 0.00019 -0.00024 -0.00005 2.78698 R23 2.64200 0.00000 0.00001 0.00000 0.00002 2.64202 R24 2.63673 -0.00002 0.00010 -0.00007 0.00002 2.63675 R25 2.62111 -0.00001 0.00002 -0.00002 -0.00001 2.62110 R26 2.04756 -0.00000 0.00005 -0.00005 -0.00000 2.04756 R27 2.64221 -0.00001 0.00006 -0.00004 0.00002 2.64223 R28 2.59840 0.00002 -0.00008 0.00012 0.00004 2.59844 R29 2.05780 -0.00000 0.00001 -0.00001 -0.00000 2.05779 R30 2.57837 0.00002 -0.00006 0.00007 0.00001 2.57838 R31 2.61813 -0.00000 -0.00002 -0.00000 -0.00003 2.61810 R32 2.05039 0.00001 -0.00001 0.00003 0.00001 2.05040 R33 2.64028 0.00002 -0.00005 0.00007 0.00003 2.64031 R34 2.04349 0.00000 0.00000 -0.00001 -0.00001 2.04349 R35 2.78013 -0.00001 0.00002 -0.00001 0.00000 2.78013 R36 2.64718 -0.00000 -0.00001 0.00001 0.00000 2.64719 R37 2.64808 -0.00003 0.00005 -0.00006 -0.00001 2.64807 R38 2.61785 0.00003 -0.00006 0.00008 0.00002 2.61787 R39 2.05025 -0.00000 0.00002 -0.00004 -0.00002 2.05023 R40 2.64724 -0.00002 0.00003 -0.00004 -0.00001 2.64723 R41 2.04946 -0.00000 0.00002 -0.00003 -0.00001 2.04945 R42 2.64773 -0.00001 0.00001 -0.00001 0.00000 2.64773 R43 2.70198 0.00001 -0.00003 0.00002 -0.00001 2.70197 R44 2.61709 0.00003 -0.00005 0.00006 0.00001 2.61710 R45 2.04973 -0.00001 0.00003 -0.00004 -0.00001 2.04971 R46 2.04893 0.00000 -0.00000 -0.00000 -0.00001 2.04892 A1 1.55432 0.00001 -0.00006 0.00005 -0.00001 1.55431 A2 1.89923 0.00001 -0.00015 0.00019 0.00004 1.89927 A3 1.78666 0.00002 0.00006 -0.00004 0.00003 1.78669 A4 1.78441 0.00006 0.00001 0.00005 0.00007 1.78447 A5 1.91571 -0.00002 -0.00003 -0.00001 -0.00004 1.91567 A6 2.10930 0.00004 -0.00009 0.00012 0.00003 2.10932 A7 2.25727 -0.00002 0.00012 -0.00011 0.00001 2.25728 A8 1.95899 -0.00001 0.00000 -0.00001 -0.00001 1.95898 A9 2.01219 -0.00006 -0.00003 -0.00004 -0.00006 2.01212 A10 2.15053 0.00003 0.00002 0.00000 0.00003 2.15055 A11 2.12044 0.00004 0.00001 0.00004 0.00004 2.12049 A12 1.92579 -0.00000 -0.00002 0.00003 0.00001 1.92580 A13 2.21591 0.00002 -0.00003 0.00008 0.00005 2.21596 A14 2.14148 -0.00001 0.00005 -0.00011 -0.00006 2.14142 A15 1.95959 0.00001 -0.00010 0.00009 -0.00001 1.95958 A16 1.87692 -0.00001 0.00010 -0.00015 -0.00005 1.87687 A17 1.91102 0.00000 -0.00000 0.00006 0.00006 1.91108 A18 1.91984 0.00001 0.00004 0.00000 0.00004 1.91988 A19 1.88214 -0.00000 -0.00007 0.00007 0.00000 1.88214 A20 1.91432 -0.00000 0.00003 -0.00008 -0.00005 1.91428 A21 1.83784 0.00001 -0.00012 0.00016 0.00004 1.83788 A22 1.94810 0.00001 -0.00014 0.00028 0.00014 1.94824 A23 1.95712 -0.00002 -0.00007 -0.00013 -0.00020 1.95692 A24 1.92977 -0.00001 0.00024 -0.00011 0.00012 1.92989 A25 1.95101 0.00001 0.00022 -0.00016 0.00007 1.95107 A26 1.84235 0.00000 -0.00012 -0.00004 -0.00016 1.84219 A27 2.09248 0.00000 0.00004 0.00008 0.00013 2.09261 A28 2.11983 -0.00000 0.00000 -0.00004 -0.00004 2.11980 A29 2.06908 -0.00000 -0.00005 -0.00004 -0.00008 2.06900 A30 2.08106 0.00001 0.00001 0.00002 0.00003 2.08109 A31 2.13360 -0.00001 0.00009 -0.00002 0.00007 2.13367 A32 2.06622 -0.00001 -0.00013 0.00003 -0.00010 2.06612 A33 2.06798 -0.00000 0.00001 -0.00003 -0.00002 2.06796 A34 2.09056 0.00001 -0.00001 0.00005 0.00004 2.09060 A35 2.12271 -0.00001 0.00001 -0.00003 -0.00002 2.12268 A36 2.05382 0.00000 -0.00002 0.00007 0.00005 2.05387 A37 2.07451 -0.00001 0.00001 -0.00008 -0.00006 2.07445 A38 2.15239 0.00000 -0.00000 0.00001 0.00001 2.15240 A39 2.12375 -0.00001 0.00005 -0.00017 -0.00012 2.12363 A40 2.06435 -0.00001 0.00000 -0.00009 -0.00009 2.06426 A41 2.10741 0.00001 -0.00002 -0.00000 -0.00002 2.10739 A42 2.11048 -0.00000 0.00001 0.00010 0.00011 2.11059 A43 2.23075 -0.00003 0.00001 -0.00009 -0.00007 2.23068 A44 2.04367 0.00002 -0.00002 0.00004 0.00002 2.04368 A45 2.00868 0.00001 0.00000 0.00005 0.00005 2.00873 A46 1.96578 0.00001 0.00001 0.00002 0.00003 1.96581 A47 2.18998 -0.00004 0.00004 -0.00010 -0.00007 2.18992 A48 2.12622 0.00003 -0.00005 0.00009 0.00004 2.12627 A49 1.94560 0.00001 -0.00001 0.00005 0.00004 1.94564 A50 2.10127 -0.00002 0.00008 -0.00012 -0.00004 2.10123 A51 2.23626 0.00001 -0.00007 0.00007 0.00000 2.23626 A52 2.00002 -0.00002 0.00006 -0.00010 -0.00004 1.99997 A53 2.09335 0.00000 -0.00004 0.00006 0.00002 2.09337 A54 2.18975 0.00002 -0.00002 0.00004 0.00002 2.18978 A55 2.12394 0.00000 0.00002 -0.00002 0.00001 2.12395 A56 2.08061 -0.00000 0.00000 -0.00001 -0.00001 2.08060 A57 2.07863 0.00000 -0.00003 0.00003 -0.00000 2.07863 A58 2.10633 -0.00000 0.00002 -0.00002 -0.00000 2.10633 A59 2.10609 0.00000 -0.00001 0.00004 0.00002 2.10612 A60 2.07074 -0.00000 -0.00000 -0.00002 -0.00002 2.07071 A61 2.09029 -0.00000 0.00003 -0.00004 -0.00001 2.09028 A62 2.10114 0.00000 -0.00000 -0.00000 -0.00000 2.10114 A63 2.09175 0.00000 -0.00003 0.00004 0.00001 2.09176 A64 2.09447 0.00000 -0.00005 0.00007 0.00001 2.09448 A65 2.09282 0.00000 0.00002 -0.00002 -0.00001 2.09281 A66 2.09590 -0.00001 0.00004 -0.00004 -0.00001 2.09589 A67 2.09046 -0.00000 0.00004 -0.00005 -0.00001 2.09045 A68 2.09147 0.00000 -0.00004 0.00005 0.00001 2.09148 A69 2.10126 0.00000 -0.00000 0.00000 -0.00000 2.10126 A70 2.10619 0.00000 -0.00001 0.00001 0.00001 2.10619 A71 2.07580 0.00000 -0.00003 0.00004 0.00001 2.07580 A72 2.10120 -0.00000 0.00004 -0.00005 -0.00001 2.10119 A73 3.14060 -0.00001 -0.00007 -0.00007 -0.00013 3.14047 A74 3.14051 0.00006 0.00027 0.00107 0.00134 3.14185 D1 -0.00483 0.00001 -0.00011 0.00033 0.00022 -0.00461 D2 3.08475 0.00001 -0.00022 0.00051 0.00029 3.08504 D3 -0.00180 -0.00001 0.00014 -0.00036 -0.00021 -0.00201 D4 3.12974 -0.00000 0.00002 0.00000 0.00002 3.12976 D5 -2.88248 0.00001 0.00147 -0.00033 0.00115 -2.88133 D6 -0.78786 0.00000 0.00161 -0.00021 0.00140 -0.78647 D7 1.27525 -0.00000 0.00132 -0.00016 0.00115 1.27641 D8 0.00358 -0.00005 -0.00050 -0.00023 -0.00073 0.00285 D9 3.13737 0.00000 0.00002 0.00002 0.00004 3.13741 D10 -0.00614 0.00003 0.00025 0.00017 0.00042 -0.00572 D11 3.13495 0.00002 0.00009 0.00018 0.00027 3.13522 D12 -0.00428 -0.00003 -0.00033 -0.00007 -0.00040 -0.00469 D13 -3.10419 -0.00002 -0.00022 -0.00007 -0.00029 -3.10448 D14 0.00040 0.00005 0.00052 0.00019 0.00071 0.00112 D15 -3.13353 -0.00000 0.00002 -0.00006 -0.00004 -3.13358 D16 0.00694 -0.00000 0.00005 -0.00007 -0.00002 0.00692 D17 -3.13417 0.00001 0.00020 -0.00008 0.00012 -3.13405 D18 3.10226 -0.00001 -0.00008 -0.00006 -0.00014 3.10212 D19 -0.03885 0.00000 0.00007 -0.00007 0.00000 -0.03885 D20 1.78430 -0.00001 0.00009 -0.00017 -0.00008 1.78421 D21 -0.32993 -0.00001 0.00003 -0.00013 -0.00010 -0.33002 D22 -2.40890 -0.00000 -0.00007 0.00002 -0.00005 -2.40895 D23 -1.30657 0.00000 0.00023 -0.00018 0.00005 -1.30651 D24 2.86240 -0.00000 0.00017 -0.00013 0.00004 2.86244 D25 0.78342 0.00001 0.00007 0.00002 0.00009 0.78351 D26 0.01036 -0.00001 0.00005 -0.00021 -0.00016 0.01020 D27 -3.08138 -0.00001 0.00015 -0.00037 -0.00023 -3.08161 D28 -0.01201 0.00000 0.00006 -0.00007 -0.00000 -0.01202 D29 3.14115 0.00000 -0.00002 0.00004 0.00002 3.14117 D30 1.14429 0.00001 -0.00009 0.00023 0.00014 1.14443 D31 -0.96240 -0.00000 0.00003 -0.00014 -0.00012 -0.96251 D32 -3.00948 -0.00000 -0.00012 0.00008 -0.00004 -3.00952 D33 -3.04951 0.00001 0.00000 0.00010 0.00010 -3.04941 D34 1.12699 -0.00001 0.00012 -0.00027 -0.00016 1.12683 D35 -0.92010 -0.00001 -0.00003 -0.00005 -0.00008 -0.92017 D36 -0.96244 0.00000 0.00003 0.00004 0.00007 -0.96237 D37 -3.06913 -0.00001 0.00014 -0.00032 -0.00019 -3.06932 D38 1.16697 -0.00001 -0.00001 -0.00010 -0.00011 1.16686 D39 -0.05434 -0.00000 -0.00032 0.00049 0.00017 -0.05417 D40 -3.13085 -0.00001 -0.00024 0.00031 0.00007 -3.13078 D41 1.98532 0.00001 -0.00040 0.00079 0.00039 1.98571 D42 -1.09120 0.00000 -0.00032 0.00061 0.00029 -1.09091 D43 -2.18497 0.00001 -0.00007 0.00051 0.00044 -2.18453 D44 1.02170 0.00001 0.00000 0.00033 0.00034 1.02203 D45 0.09929 -0.00001 -0.00025 -0.00054 -0.00079 0.09850 D46 -3.02716 -0.00000 -0.00020 -0.00041 -0.00060 -3.02776 D47 -1.96006 -0.00001 -0.00020 -0.00055 -0.00075 -1.96082 D48 1.19667 -0.00001 -0.00015 -0.00042 -0.00056 1.19610 D49 2.22411 -0.00001 -0.00054 -0.00030 -0.00084 2.22327 D50 -0.90235 -0.00000 -0.00049 -0.00016 -0.00065 -0.90300 D51 -3.10296 -0.00000 0.00007 -0.00023 -0.00016 -3.10312 D52 -0.03550 0.00000 -0.00045 0.00035 -0.00010 -0.03560 D53 -0.02457 -0.00000 -0.00001 -0.00005 -0.00006 -0.02463 D54 3.04290 0.00001 -0.00052 0.00052 -0.00000 3.04290 D55 0.06274 0.00000 -0.00003 0.00026 0.00023 0.06297 D56 -3.12512 0.00001 -0.00015 0.00052 0.00036 -3.12475 D57 -3.01462 0.00000 0.00004 0.00008 0.00012 -3.01450 D58 0.08071 0.00001 -0.00008 0.00033 0.00025 0.08096 D59 -3.14066 -0.00001 0.00002 -0.00009 -0.00006 -3.14072 D60 -0.06603 -0.00000 0.00009 -0.00025 -0.00016 -0.06619 D61 0.07219 -0.00001 0.00051 -0.00064 -0.00013 0.07207 D62 -3.13637 -0.00001 0.00058 -0.00080 -0.00022 -3.13658 D63 -3.10970 0.00000 -0.00001 0.00011 0.00010 -3.10960 D64 0.10470 0.00001 0.00007 0.00013 0.00020 0.10490 D65 0.09971 0.00000 -0.00008 0.00027 0.00019 0.09990 D66 -2.96908 0.00001 -0.00000 0.00030 0.00029 -2.96879 D67 -0.04294 0.00000 -0.00001 0.00001 0.00000 -0.04294 D68 3.02233 -0.00000 -0.00009 -0.00002 -0.00011 3.02222 D69 3.04744 -0.00000 -0.00003 -0.00006 -0.00009 3.04734 D70 -0.04675 -0.00001 0.00009 -0.00032 -0.00023 -0.04697 D71 0.08301 -0.00000 0.00014 -0.00010 0.00004 0.08305 D72 -3.11508 -0.00000 0.00003 0.00008 0.00012 -3.11497 D73 -3.07346 -0.00001 0.00009 -0.00024 -0.00015 -3.07361 D74 0.01163 -0.00000 -0.00002 -0.00005 -0.00007 0.01156 D75 0.00822 0.00000 -0.00015 0.00033 0.00017 0.00840 D76 3.13751 0.00000 -0.00006 0.00022 0.00015 3.13766 D77 -3.12234 -0.00000 -0.00002 -0.00007 -0.00008 -3.12242 D78 0.00694 -0.00000 0.00007 -0.00018 -0.00011 0.00684 D79 -3.05642 -0.00001 -0.00043 -0.00041 -0.00084 -3.05726 D80 0.08456 -0.00001 -0.00039 -0.00045 -0.00084 0.08373 D81 0.09809 -0.00001 -0.00052 -0.00029 -0.00081 0.09727 D82 -3.04411 -0.00001 -0.00048 -0.00033 -0.00081 -3.04492 D83 -3.13852 -0.00000 0.00002 -0.00005 -0.00003 -3.13855 D84 0.01081 -0.00000 0.00000 -0.00010 -0.00010 0.01071 D85 0.00368 -0.00000 -0.00002 -0.00002 -0.00003 0.00365 D86 -3.13018 -0.00000 -0.00004 -0.00006 -0.00010 -3.13028 D87 3.13886 0.00000 -0.00002 0.00004 0.00003 3.13888 D88 -0.00180 0.00000 -0.00004 0.00007 0.00004 -0.00177 D89 -0.00332 0.00000 0.00002 0.00001 0.00003 -0.00330 D90 3.13920 0.00000 0.00000 0.00003 0.00004 3.13924 D91 -0.00140 0.00000 0.00001 0.00002 0.00003 -0.00137 D92 -3.14026 -0.00000 -0.00000 -0.00002 -0.00002 -3.14028 D93 3.13261 0.00000 0.00003 0.00007 0.00010 3.13271 D94 -0.00625 0.00000 0.00002 0.00003 0.00005 -0.00620 D95 -0.00128 -0.00000 -0.00001 -0.00001 -0.00002 -0.00130 D96 -3.14155 -0.00000 -0.00003 -0.00003 -0.00006 3.14157 D97 3.13760 0.00000 0.00001 0.00002 0.00003 3.13763 D98 -0.00268 -0.00000 -0.00002 0.00001 -0.00001 -0.00269 D99 0.00163 0.00000 0.00001 0.00000 0.00001 0.00164 D100 -3.14079 0.00000 -0.00000 0.00001 0.00000 -3.14079 D101 -3.14128 0.00000 0.00004 0.00002 0.00005 -3.14123 D102 -0.00052 0.00000 0.00002 0.00002 0.00005 -0.00047 D103 0.00069 -0.00000 -0.00002 0.00000 -0.00002 0.00068 D104 3.14134 -0.00000 -0.00000 -0.00003 -0.00003 3.14131 D105 -3.14006 0.00000 -0.00000 -0.00000 -0.00001 -3.14007 D106 0.00058 -0.00000 0.00001 -0.00003 -0.00002 0.00056 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006038 0.000006 NO RMS Displacement 0.001196 0.000004 NO Predicted change in Energy=-2.292656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188651 5.345992 7.723418 2 9 0 -0.333194 7.417491 1.479205 3 9 0 2.978961 10.160104 4.813734 4 8 0 2.739835 5.924804 5.047499 5 1 0 1.790922 5.747117 5.009559 6 7 0 5.129230 6.098521 1.598748 7 7 0 4.906190 8.154567 2.516065 8 7 0 4.748687 7.195533 3.453370 9 7 0 1.892691 7.715304 8.751576 10 7 0 -0.116579 9.170160 15.935863 11 6 0 5.132177 7.446039 1.425981 12 6 0 4.879837 5.979638 2.887572 13 6 0 4.432480 7.538816 4.814730 14 6 0 2.938140 7.315996 5.143422 15 6 0 2.029328 8.100060 4.134886 16 6 0 1.211173 7.399062 3.243875 17 6 0 0.447365 8.105375 2.326509 18 6 0 0.414988 9.503198 2.321317 19 6 0 1.260497 10.164853 3.180414 20 6 0 2.070287 9.492080 4.048319 21 6 0 2.587747 7.836244 6.478193 22 6 0 2.216288 7.113987 7.600603 23 6 0 1.742289 5.493880 9.349239 24 6 0 1.635824 6.833781 9.730644 25 6 0 1.262563 7.312770 11.070653 26 6 0 1.083931 6.430748 12.144178 27 6 0 0.728837 6.904341 13.396663 28 6 0 0.547547 8.279247 13.594565 29 6 0 0.726873 9.170267 12.528235 30 6 0 1.081471 8.686460 11.279969 31 6 0 0.181010 8.771432 14.885998 32 1 0 5.311993 7.920495 0.470929 33 1 0 4.785421 5.061486 3.449006 34 1 0 1.201185 6.316581 3.197440 35 1 0 -0.318334 10.009587 1.695541 36 1 0 2.605857 8.913178 6.609226 37 1 0 1.568761 4.612514 9.951265 38 1 0 1.227790 5.363380 12.013336 39 1 0 0.592978 6.217266 14.224708 40 1 0 0.586510 10.234356 12.684775 41 1 0 1.222564 9.366981 10.447762 42 1 0 4.693016 8.585670 4.957909 43 1 0 5.021219 6.916640 5.494096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045638 0.000000 3 F 5.680364 5.441634 0.000000 4 O 2.792736 4.940075 4.248481 0.000000 5 H 2.772025 4.445832 4.574303 0.966152 0.000000 6 N 6.835560 5.620680 5.608587 4.199198 4.785543 7 N 6.510733 5.391614 3.607724 4.009126 4.660282 8 N 5.311111 5.456382 3.710957 2.862077 3.642528 9 N 2.599681 7.611218 4.760634 4.200444 4.229280 10 N 9.347866 14.564125 11.587239 11.715285 11.607751 11 C 7.261698 5.465705 4.845551 4.599222 5.185784 12 C 5.570404 5.588077 4.979933 3.041036 3.754769 13 C 4.278284 5.818256 2.997311 2.350375 3.197808 14 C 3.331521 4.913086 2.863444 1.408525 1.948182 15 C 4.526350 3.619399 2.367788 2.463619 2.521554 16 C 5.023631 2.345095 3.634954 2.786271 2.486498 17 C 6.306577 1.341783 4.100876 4.173020 3.816450 18 C 7.043504 2.370465 3.635605 5.063782 4.819542 19 C 6.687436 3.603049 2.370839 4.863380 4.810772 20 C 5.541698 4.084237 1.363013 3.764586 3.876439 21 C 2.812689 5.804923 2.885099 2.392408 2.675120 22 C 1.772471 6.638033 4.198469 2.864716 2.960198 23 C 1.692455 8.363333 6.623731 4.436864 4.347334 24 C 2.558924 8.503176 6.086416 4.896624 4.847013 25 C 3.991220 9.723851 7.085363 6.355090 6.282299 26 C 4.684039 10.803868 8.440062 7.304851 7.202081 27 C 6.061783 11.975685 9.451440 8.643619 8.532918 28 C 6.765174 12.177861 9.303354 9.132462 9.036592 29 C 6.312539 11.237306 8.097235 8.399194 8.329504 30 C 5.003362 9.983313 6.898137 7.015740 6.961401 31 C 8.189433 13.484794 10.545494 10.556843 10.453819 32 H 8.305536 5.756541 5.414688 5.616384 6.141716 33 H 5.009467 5.969179 5.578682 2.735858 3.445641 34 H 4.733034 2.553166 4.532722 2.437960 1.988933 35 H 8.023054 2.601151 4.540698 6.105200 5.796579 36 H 3.760360 6.098543 2.217617 3.374511 3.639643 37 H 2.426016 9.124754 7.691466 5.209649 5.075148 38 H 4.396243 10.845458 8.826632 7.150131 7.036850 39 H 6.750708 12.835349 10.478804 9.429512 9.304573 40 H 7.146889 11.590745 8.226945 9.029785 8.971892 41 H 4.952144 9.308916 5.954515 6.581302 6.557476 42 H 4.941194 6.223248 2.331869 3.301992 4.059828 43 H 3.931953 6.711181 3.892785 2.527430 3.469493 6 7 8 9 10 6 N 0.000000 7 N 2.262419 0.000000 8 N 2.188120 1.350220 0.000000 9 N 8.015742 6.939433 6.041346 0.000000 10 N 15.572615 14.364909 13.541883 7.600509 0.000000 11 C 1.358551 1.319608 2.078491 8.014432 15.526066 12 C 1.318103 2.206587 1.347490 6.806036 14.331835 13 C 3.591998 2.426399 1.439142 4.688330 12.125792 14 C 4.341409 3.388130 2.479691 3.777723 11.368642 15 C 4.477448 3.301498 2.945767 4.634710 12.042138 16 C 4.443987 3.841047 3.549552 5.558709 12.883566 17 C 5.145576 4.463123 4.538612 6.597167 13.662589 18 C 5.859864 4.693360 5.038631 6.835818 13.628989 19 C 5.831280 4.215885 4.588991 6.118645 12.868071 20 C 5.183991 3.489855 3.577976 5.030815 12.091308 21 C 5.769558 4.601626 3.772231 2.380337 9.926743 22 C 6.748234 5.845589 4.859962 1.338297 8.896442 23 C 8.479803 7.986351 6.833398 2.305330 7.768786 24 C 8.881004 8.030562 7.016050 1.342251 6.858157 25 C 10.302548 9.336253 8.377935 2.436639 5.387226 26 C 11.299597 10.501513 9.462847 3.716708 4.829335 27 C 12.617590 11.721807 10.729075 4.856855 3.506594 28 C 13.024861 11.905733 11.030315 5.057864 2.591614 29 C 12.176619 10.896875 10.120659 4.211793 3.510461 30 C 10.807767 9.576921 8.770803 2.827365 4.831836 31 C 14.428456 13.256059 12.411773 6.455725 1.161791 32 H 2.150574 2.098105 3.120551 8.961186 16.437616 33 H 2.148744 3.232973 2.134367 6.597567 14.029697 34 H 4.246516 4.191602 3.663717 5.769145 13.120474 35 H 6.706844 5.604463 6.056696 7.742092 14.266468 36 H 6.276511 4.756153 4.183474 2.556007 9.719251 37 H 9.200527 8.886325 7.681573 3.342378 7.708951 38 H 11.145641 10.560280 9.435387 4.075870 5.628953 39 H 13.416652 12.627322 11.586572 5.821387 3.485843 40 H 12.674439 11.242234 10.572464 4.849926 3.492338 41 H 10.210285 8.828979 8.128361 2.460519 5.652547 42 H 4.202399 2.488754 2.049200 4.794921 11.999554 43 H 3.981798 3.227130 2.077647 4.586582 11.853515 11 12 13 14 15 11 C 0.000000 12 C 2.085726 0.000000 13 C 3.461474 2.518949 0.000000 14 C 4.318574 3.262652 1.546202 0.000000 15 C 4.170562 3.765287 2.559751 1.567750 0.000000 16 C 4.322178 3.949786 3.586634 2.568578 1.398097 17 C 4.815926 4.947763 4.732164 3.842145 2.402678 18 C 5.223543 5.715855 5.120171 4.372005 2.804268 19 C 5.045780 5.540885 4.430411 3.844981 2.401144 20 C 4.520853 4.645229 3.159522 2.586070 1.395311 21 C 5.670205 4.646851 2.501722 1.474804 2.423328 22 C 6.836565 5.531175 3.585119 2.568972 3.608114 23 C 8.836305 7.199535 5.655145 4.736989 5.836441 24 C 9.031433 7.621077 5.699524 4.792825 5.750723 25 C 10.392852 9.045702 7.016840 6.159516 7.022294 26 C 11.502124 10.014847 8.133966 7.296050 8.235844 27 C 12.766365 11.336969 9.368517 8.553740 9.428761 28 C 13.030254 11.776954 9.629457 8.835418 9.576707 29 C 12.068128 10.971309 8.711563 7.928650 8.560960 30 C 10.726041 9.601396 7.371952 6.556112 7.231494 31 C 14.402874 13.184662 11.001127 10.229264 10.929475 32 H 1.081465 3.129512 4.448351 5.275678 4.922673 33 H 3.146261 1.080336 2.850777 3.371395 4.159256 34 H 4.457179 3.707024 3.814545 2.793329 2.178399 35 H 6.029305 6.684490 6.197119 5.454167 3.886928 36 H 5.949859 5.256173 2.906139 2.193168 2.667566 37 H 9.664743 7.920102 6.568723 5.683253 6.797453 38 H 11.474921 9.848695 8.174503 7.343959 8.378655 39 H 13.635308 12.122883 10.248706 9.443344 10.364002 40 H 12.457858 11.511753 9.164880 8.421341 8.929588 41 H 10.018365 9.055728 6.736231 5.940182 6.489096 42 H 3.737130 3.333557 1.088248 2.173954 2.829915 43 H 4.103917 2.773433 1.093277 2.149809 3.492757 16 17 18 19 20 16 C 0.000000 17 C 1.387026 0.000000 18 C 2.431545 1.398208 0.000000 19 C 2.766959 2.373139 1.375034 0.000000 20 C 2.401236 2.742528 2.392211 1.364421 0.000000 21 C 3.542160 4.678691 4.977874 4.249631 2.985606 22 C 4.480246 5.650487 6.068267 5.455217 4.277308 23 C 6.417731 7.603649 8.199271 7.752711 6.647777 24 C 6.525186 7.605959 7.969589 7.358155 6.288413 25 C 7.827422 8.817756 9.059096 8.389890 7.396958 26 C 8.953726 9.979791 10.313875 9.712044 8.711348 27 C 10.176271 11.138673 11.380503 10.737102 9.792212 28 C 10.409223 11.269843 11.340271 10.607467 9.742716 29 C 9.464199 10.260962 10.217108 9.415717 8.591700 30 C 8.139596 8.994677 9.020460 8.235320 7.343265 31 C 11.767908 12.579959 12.588147 11.837552 11.024699 32 H 4.977735 5.209794 5.468962 5.365918 5.077032 33 H 4.275698 5.417009 6.332549 6.208188 5.230802 34 H 1.083523 2.127570 3.397091 3.848768 3.400460 35 H 3.398760 2.147193 1.088938 2.172938 3.392475 36 H 3.945033 4.863466 4.851206 3.890173 2.679591 37 H 7.271987 8.461354 9.135977 8.761731 7.675055 38 H 9.002651 10.097635 10.570429 10.053643 9.010964 39 H 11.061533 12.047959 12.349889 11.747573 10.791930 40 H 9.877230 10.575708 10.390633 9.528482 8.794369 41 H 7.467853 8.255141 8.167609 7.311115 6.456560 42 H 4.058224 5.018018 5.108326 4.175584 2.920212 43 H 4.451144 5.689187 6.162319 5.481519 4.175064 21 22 23 24 25 21 C 0.000000 22 C 1.385439 0.000000 23 C 3.800576 2.430463 0.000000 24 C 3.534053 2.225428 1.397190 0.000000 25 C 4.808412 3.604213 2.549856 1.471182 0.000000 26 C 6.028289 4.732137 3.020404 2.508419 1.400831 27 C 7.224210 5.987552 4.404330 3.777207 2.421157 28 C 7.416294 6.330096 5.216174 4.266568 2.795614 29 C 6.468808 5.543303 4.965170 3.756578 2.421117 30 C 5.103802 4.159113 3.789060 2.477930 1.401297 31 C 8.795348 7.743802 6.620849 5.696372 4.225436 32 H 6.596653 7.814479 9.871962 10.021851 11.363158 33 H 4.658865 5.296127 6.652846 7.247066 8.693003 34 H 3.872372 4.588478 6.230109 6.568041 7.936223 35 H 6.003539 7.048302 9.122328 8.858180 9.882549 36 H 1.085028 2.090857 4.465985 3.874030 4.926466 37 H 4.846958 3.493175 1.081366 2.233203 2.939076 38 H 6.213079 4.849121 2.716460 2.745770 2.165637 39 H 8.161415 6.878809 5.061067 4.654485 3.405369 40 H 6.948205 6.183986 5.910477 4.625133 3.405598 41 H 4.468150 3.764278 4.059283 2.664985 2.146945 42 H 2.702787 3.909458 6.127784 5.932499 7.124178 43 H 2.781350 3.513397 5.257163 5.423662 6.736646 26 27 28 29 30 26 C 0.000000 27 C 1.385316 0.000000 28 C 2.410037 1.400856 0.000000 29 C 2.789257 2.426642 1.401119 0.000000 30 C 2.415595 2.789389 2.410032 1.384910 0.000000 31 C 3.716402 2.450360 1.429823 2.452770 3.717727 32 H 12.504423 13.751817 13.966333 12.960088 11.632685 33 H 9.548922 10.899902 11.456261 10.760404 9.390616 34 H 8.948234 10.227058 10.600920 9.768942 8.423653 35 H 11.133213 12.151352 12.055314 10.915318 9.776061 36 H 6.254151 7.323109 7.309820 6.215412 4.918434 37 H 2.889620 4.222406 5.268913 5.303081 4.312766 38 H 1.084937 2.130048 3.386044 3.874071 3.406186 39 H 2.148305 1.084523 2.156597 3.408250 3.873892 40 H 3.873900 3.408231 2.156777 1.084661 2.148126 41 H 3.393892 3.873548 3.397231 2.147737 1.084243 42 H 8.325361 9.473866 9.584917 8.566323 7.281611 43 H 7.743508 8.993067 9.353504 8.543966 7.220126 31 32 33 34 35 31 C 0.000000 32 H 15.324663 0.000000 33 H 12.875134 4.161749 0.000000 34 H 11.987053 5.187017 3.805955 0.000000 35 H 13.257848 6.128994 7.321657 4.266490 0.000000 36 H 8.625829 6.781392 5.438108 4.511730 5.822139 37 H 6.601064 10.715936 7.268277 6.975177 10.042236 38 H 4.578510 12.507866 9.278773 8.867318 11.420798 39 H 2.670353 14.640237 11.620162 11.044474 13.122203 40 H 2.673941 13.298953 11.388101 10.282816 11.028713 41 H 4.597548 10.879014 8.956217 7.865912 8.910033 42 H 10.906863 4.578054 3.834736 4.521161 6.146887 43 H 10.727334 5.130739 2.771207 4.497484 7.246114 36 37 38 39 40 36 H 0.000000 37 H 5.544412 0.000000 38 H 6.610941 2.220856 0.000000 39 H 8.325574 4.667944 2.454032 0.000000 40 H 6.537244 6.327875 4.958676 4.302145 0.000000 41 H 4.105337 4.792840 4.298821 4.958064 2.482162 42 H 2.681482 7.104966 8.495293 10.406403 8.904269 43 H 3.326208 6.090552 7.700858 9.814379 9.076329 41 42 43 41 H 0.000000 42 H 6.541634 0.000000 43 H 6.706174 1.783501 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): 0.3177119 0.0584339 0.0553542 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 2805.3182150888 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000846 -0.000654 0.000464 Rot= 1.000000 0.000013 -0.000009 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2655 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2320 1577. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910853 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 -0.000009887 0.000035593 0.000027081 2 9 -0.000009962 -0.000018038 -0.000027122 3 9 -0.000024207 -0.000018884 -0.000021604 4 8 0.000003595 0.000070661 -0.000007139 5 1 0.000004361 -0.000000922 -0.000004595 6 7 0.000007900 0.000021195 -0.000038202 7 7 -0.000002840 -0.000029196 -0.000003567 8 7 0.000021444 -0.000015524 -0.000022691 9 7 0.000003876 0.000007696 -0.000006440 10 7 -0.000015718 -0.000001942 -0.000002111 11 6 0.000003932 0.000018174 -0.000035756 12 6 -0.000020464 0.000021000 0.000070326 13 6 -0.000029122 -0.000008172 0.000021830 14 6 -0.000011805 -0.000073938 0.000052722 15 6 -0.000003686 0.000020792 -0.000011466 16 6 0.000004949 0.000005520 -0.000009672 17 6 0.000010994 0.000028402 0.000029071 18 6 0.000003005 -0.000019484 -0.000005170 19 6 -0.000016314 0.000006336 -0.000002520 20 6 0.000044235 0.000001307 0.000033306 21 6 0.000012693 -0.000010976 -0.000058719 22 6 -0.000007527 -0.000035607 0.000014846 23 6 0.000015037 0.000002127 -0.000032071 24 6 -0.000019259 0.000000270 0.000035747 25 6 -0.000000182 0.000022182 -0.000004640 26 6 0.000007342 -0.000003732 -0.000027976 27 6 -0.000008196 0.000024554 0.000022963 28 6 -0.000005742 -0.000021898 -0.000028375 29 6 -0.000010629 0.000009908 0.000029489 30 6 0.000018543 -0.000041726 -0.000021667 31 6 0.000029584 0.000010950 0.000022567 32 1 0.000001854 0.000001395 -0.000010073 33 1 -0.000000974 -0.000001611 0.000009822 34 1 -0.000010961 -0.000001891 0.000010870 35 1 -0.000006497 -0.000002077 0.000004575 36 1 0.000002855 0.000006487 0.000007017 37 1 0.000005982 -0.000010171 -0.000002910 38 1 -0.000001745 -0.000001911 -0.000000620 39 1 0.000000480 0.000000649 0.000000558 40 1 0.000000584 -0.000002857 0.000000501 41 1 -0.000000057 0.000003990 -0.000003319 42 1 0.000004986 0.000002700 -0.000005689 43 1 0.000007543 -0.000001327 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073938 RMS 0.000020804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069209 RMS 0.000011446 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= -2.02D-07 DEPred=-2.29D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 3.97D-03 DXMaxT set to 9.99D-02 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00321 0.00924 0.01149 0.01198 Eigenvalues --- 0.01331 0.01481 0.01567 0.01711 0.01743 Eigenvalues --- 0.01795 0.01848 0.01978 0.02037 0.02050 Eigenvalues --- 0.02072 0.02079 0.02133 0.02142 0.02147 Eigenvalues --- 0.02172 0.02181 0.02186 0.02202 0.02212 Eigenvalues --- 0.02215 0.02272 0.02289 0.02306 0.02338 Eigenvalues --- 0.02370 0.02471 0.02511 0.02525 0.03264 Eigenvalues --- 0.04459 0.05494 0.06527 0.07215 0.07397 Eigenvalues --- 0.08130 0.08277 0.09450 0.12678 0.13428 Eigenvalues --- 0.15721 0.15877 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16018 0.16058 Eigenvalues --- 0.16452 0.17370 0.20084 0.22033 0.22315 Eigenvalues --- 0.22931 0.23138 0.23533 0.23681 0.23746 Eigenvalues --- 0.23920 0.24108 0.24798 0.24904 0.24950 Eigenvalues --- 0.24997 0.25126 0.25384 0.25642 0.25875 Eigenvalues --- 0.27632 0.27876 0.29110 0.33088 0.34237 Eigenvalues --- 0.34369 0.34599 0.34946 0.35133 0.35307 Eigenvalues --- 0.35361 0.35379 0.35449 0.35518 0.35664 Eigenvalues --- 0.35805 0.35842 0.36020 0.36414 0.38316 Eigenvalues --- 0.40146 0.41086 0.41705 0.42445 0.42746 Eigenvalues --- 0.43786 0.44341 0.44702 0.45518 0.46120 Eigenvalues --- 0.46525 0.46731 0.46776 0.47245 0.48417 Eigenvalues --- 0.49143 0.50216 0.51644 0.52327 0.52798 Eigenvalues --- 0.53565 0.54157 0.54985 0.56309 0.57617 Eigenvalues --- 0.60104 0.66904 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.05367649D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51922 -0.28981 -0.10133 -0.09613 -0.00783 RFO-DIIS coefs: -0.02057 -0.00356 Iteration 1 RMS(Cart)= 0.00155671 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34949 -0.00003 0.00007 -0.00016 -0.00010 3.34939 R2 3.19828 -0.00003 0.00002 -0.00012 -0.00010 3.19818 R3 2.53560 0.00003 -0.00006 0.00009 0.00003 2.53563 R4 2.57572 -0.00004 -0.00000 -0.00003 -0.00004 2.57568 R5 1.82576 -0.00000 -0.00006 -0.00002 -0.00008 1.82568 R6 2.66173 -0.00007 0.00022 -0.00023 -0.00002 2.66171 R7 2.56729 -0.00000 0.00002 -0.00000 0.00002 2.56731 R8 2.49085 0.00006 -0.00004 0.00011 0.00007 2.49092 R9 2.55155 0.00001 0.00002 0.00000 0.00002 2.55157 R10 2.49370 0.00001 -0.00002 0.00002 0.00000 2.49370 R11 2.54639 -0.00004 0.00003 -0.00009 -0.00006 2.54633 R12 2.71958 0.00003 -0.00002 0.00008 0.00006 2.71964 R13 2.52901 0.00001 -0.00003 0.00003 -0.00000 2.52901 R14 2.53649 0.00001 0.00002 0.00001 0.00003 2.53651 R15 2.19547 0.00000 0.00001 0.00000 0.00001 2.19547 R16 2.04367 0.00001 -0.00002 0.00002 0.00001 2.04368 R17 2.04154 0.00001 -0.00002 0.00002 0.00000 2.04154 R18 2.92190 0.00000 -0.00009 0.00004 -0.00004 2.92185 R19 2.05649 0.00000 -0.00001 0.00000 -0.00001 2.05648 R20 2.06599 0.00001 -0.00002 0.00001 -0.00000 2.06599 R21 2.96262 0.00000 -0.00013 0.00006 -0.00007 2.96255 R22 2.78698 -0.00003 0.00004 -0.00010 -0.00007 2.78691 R23 2.64202 -0.00000 0.00002 -0.00001 0.00001 2.64203 R24 2.63675 -0.00001 0.00008 -0.00005 0.00003 2.63679 R25 2.62110 -0.00001 0.00000 -0.00002 -0.00002 2.62108 R26 2.04756 0.00000 0.00001 -0.00001 0.00001 2.04757 R27 2.64223 -0.00002 0.00007 -0.00007 0.00001 2.64224 R28 2.59844 0.00001 -0.00002 0.00005 0.00003 2.59847 R29 2.05779 0.00000 -0.00000 0.00000 -0.00000 2.05779 R30 2.57838 0.00002 -0.00004 0.00006 0.00002 2.57840 R31 2.61810 0.00002 -0.00002 0.00004 0.00001 2.61811 R32 2.05040 0.00001 -0.00000 0.00002 0.00002 2.05042 R33 2.64031 0.00001 -0.00002 0.00005 0.00003 2.64033 R34 2.04349 0.00001 -0.00001 0.00002 0.00000 2.04349 R35 2.78013 -0.00001 0.00002 -0.00004 -0.00002 2.78011 R36 2.64719 -0.00001 0.00001 -0.00001 -0.00000 2.64718 R37 2.64807 -0.00003 0.00003 -0.00007 -0.00003 2.64803 R38 2.61787 0.00002 -0.00002 0.00006 0.00004 2.61791 R39 2.05023 0.00000 -0.00002 0.00000 -0.00002 2.05022 R40 2.64723 -0.00002 0.00002 -0.00004 -0.00002 2.64721 R41 2.04945 -0.00000 -0.00001 -0.00000 -0.00001 2.04944 R42 2.64773 -0.00001 0.00002 -0.00002 -0.00001 2.64773 R43 2.70197 0.00002 -0.00004 0.00005 0.00001 2.70199 R44 2.61710 0.00003 -0.00003 0.00006 0.00003 2.61713 R45 2.04971 -0.00000 -0.00000 -0.00001 -0.00002 2.04970 R46 2.04892 0.00001 -0.00001 0.00001 0.00000 2.04892 A1 1.55431 0.00001 -0.00004 0.00005 0.00001 1.55432 A2 1.89927 0.00000 -0.00001 0.00007 0.00006 1.89933 A3 1.78669 0.00001 -0.00002 0.00005 0.00003 1.78672 A4 1.78447 0.00003 -0.00002 0.00009 0.00007 1.78454 A5 1.91567 -0.00000 -0.00001 -0.00001 -0.00002 1.91565 A6 2.10932 0.00002 -0.00006 0.00012 0.00006 2.10938 A7 2.25728 -0.00002 0.00007 -0.00011 -0.00004 2.25724 A8 1.95898 -0.00000 0.00000 0.00000 0.00001 1.95899 A9 2.01212 -0.00003 0.00003 -0.00011 -0.00008 2.01205 A10 2.15055 0.00001 -0.00001 0.00003 0.00002 2.15057 A11 2.12049 0.00002 -0.00002 0.00007 0.00006 2.12054 A12 1.92580 -0.00000 0.00002 -0.00002 -0.00000 1.92580 A13 2.21596 0.00001 0.00001 0.00005 0.00007 2.21603 A14 2.14142 -0.00001 -0.00003 -0.00003 -0.00007 2.14136 A15 1.95958 0.00001 -0.00004 0.00004 -0.00000 1.95958 A16 1.87687 -0.00001 0.00001 -0.00007 -0.00005 1.87681 A17 1.91108 -0.00001 0.00006 -0.00005 0.00001 1.91108 A18 1.91988 0.00000 0.00005 0.00001 0.00007 1.91995 A19 1.88214 0.00000 -0.00003 0.00006 0.00003 1.88217 A20 1.91428 -0.00000 -0.00005 -0.00000 -0.00005 1.91423 A21 1.83788 -0.00000 -0.00002 0.00003 0.00000 1.83789 A22 1.94824 -0.00001 0.00009 -0.00007 0.00001 1.94825 A23 1.95692 0.00001 -0.00021 0.00016 -0.00005 1.95687 A24 1.92989 0.00000 0.00021 -0.00007 0.00013 1.93002 A25 1.95107 0.00000 0.00014 -0.00003 0.00011 1.95118 A26 1.84219 -0.00001 -0.00018 -0.00001 -0.00020 1.84199 A27 2.09261 -0.00001 0.00013 -0.00008 0.00005 2.09266 A28 2.11980 0.00001 -0.00004 0.00007 0.00003 2.11983 A29 2.06900 0.00001 -0.00009 0.00002 -0.00007 2.06894 A30 2.08109 0.00000 0.00005 -0.00001 0.00004 2.08113 A31 2.13367 -0.00000 0.00009 -0.00002 0.00006 2.13373 A32 2.06612 -0.00000 -0.00015 0.00006 -0.00010 2.06603 A33 2.06796 -0.00000 -0.00002 -0.00000 -0.00002 2.06794 A34 2.09060 0.00000 0.00004 0.00001 0.00005 2.09065 A35 2.12268 -0.00000 -0.00003 0.00000 -0.00003 2.12265 A36 2.05387 0.00000 0.00000 0.00004 0.00004 2.05391 A37 2.07445 -0.00000 -0.00003 -0.00004 -0.00007 2.07439 A38 2.15240 0.00000 0.00002 -0.00001 0.00001 2.15241 A39 2.12363 -0.00000 -0.00001 -0.00008 -0.00009 2.12354 A40 2.06426 0.00000 -0.00004 0.00001 -0.00003 2.06423 A41 2.10739 0.00001 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2.10614 A60 2.07071 0.00000 -0.00003 0.00000 -0.00002 2.07069 A61 2.09028 0.00000 -0.00000 -0.00001 -0.00001 2.09027 A62 2.10114 0.00000 -0.00001 0.00000 -0.00000 2.10114 A63 2.09176 -0.00000 0.00001 0.00000 0.00001 2.09177 A64 2.09448 0.00000 -0.00000 0.00002 0.00002 2.09450 A65 2.09281 0.00000 -0.00000 -0.00000 -0.00001 2.09280 A66 2.09589 -0.00000 0.00000 -0.00001 -0.00001 2.09588 A67 2.09045 -0.00000 -0.00000 -0.00002 -0.00002 2.09043 A68 2.09148 0.00000 0.00000 0.00001 0.00002 2.09150 A69 2.10126 0.00000 -0.00000 0.00001 0.00000 2.10126 A70 2.10619 0.00000 0.00001 0.00001 0.00001 2.10621 A71 2.07580 0.00000 -0.00000 0.00001 0.00001 2.07581 A72 2.10119 -0.00000 -0.00000 -0.00002 -0.00002 2.10117 A73 3.14047 -0.00000 -0.00021 0.00015 -0.00006 3.14041 A74 3.14185 -0.00003 0.00047 -0.00149 -0.00102 3.14083 D1 -0.00461 0.00000 0.00004 0.00004 0.00008 -0.00453 D2 3.08504 0.00000 0.00006 0.00014 0.00020 3.08524 D3 -0.00201 0.00000 -0.00005 0.00002 -0.00002 -0.00203 D4 3.12976 0.00000 0.00005 0.00009 0.00013 3.12989 D5 -2.88133 0.00001 0.00170 -0.00026 0.00144 -2.87990 D6 -0.78647 0.00000 0.00198 -0.00037 0.00161 -0.78486 D7 1.27641 -0.00000 0.00167 -0.00033 0.00133 1.27774 D8 0.00285 0.00000 -0.00019 -0.00005 -0.00024 0.00261 D9 3.13741 -0.00000 0.00003 -0.00000 0.00002 3.13743 D10 -0.00572 -0.00000 0.00011 -0.00001 0.00010 -0.00562 D11 3.13522 0.00000 0.00010 0.00003 0.00013 3.13535 D12 -0.00469 -0.00000 -0.00010 -0.00009 -0.00020 -0.00488 D13 -3.10448 0.00000 -0.00006 -0.00002 -0.00007 -3.10455 D14 0.00112 0.00000 0.00019 0.00009 0.00028 0.00139 D15 -3.13358 0.00000 -0.00003 0.00004 0.00002 -3.13356 D16 0.00692 0.00000 -0.00001 0.00007 0.00006 0.00698 D17 -3.13405 -0.00000 0.00001 0.00002 0.00003 -3.13402 D18 3.10212 0.00000 -0.00007 -0.00001 -0.00007 3.10204 D19 -0.03885 -0.00000 -0.00005 -0.00005 -0.00010 -0.03895 D20 1.78421 -0.00000 0.00003 -0.00011 -0.00008 1.78413 D21 -0.33002 -0.00000 -0.00002 -0.00011 -0.00013 -0.33015 D22 -2.40895 0.00000 -0.00000 -0.00004 -0.00004 -2.40899 D23 -1.30651 -0.00000 0.00009 -0.00003 0.00007 -1.30645 D24 2.86244 -0.00000 0.00004 -0.00002 0.00002 2.86246 D25 0.78351 0.00000 0.00006 0.00005 0.00010 0.78362 D26 0.01020 -0.00000 -0.00002 -0.00009 -0.00011 0.01009 D27 -3.08161 -0.00000 -0.00004 -0.00019 -0.00023 -3.08184 D28 -0.01202 0.00000 -0.00001 0.00011 0.00009 -0.01192 D29 3.14117 0.00000 -0.00003 0.00003 -0.00000 3.14116 D30 1.14443 -0.00001 0.00027 -0.00033 -0.00007 1.14437 D31 -0.96251 0.00000 0.00007 -0.00022 -0.00016 -0.96267 D32 -3.00952 0.00001 0.00007 -0.00014 -0.00007 -3.00958 D33 -3.04941 -0.00001 0.00029 -0.00038 -0.00009 -3.04950 D34 1.12683 -0.00000 0.00009 -0.00027 -0.00018 1.12665 D35 -0.92017 0.00000 0.00010 -0.00019 -0.00009 -0.92026 D36 -0.96237 -0.00001 0.00025 -0.00034 -0.00009 -0.96246 D37 -3.06932 0.00000 0.00005 -0.00023 -0.00018 -3.06950 D38 1.16686 0.00001 0.00005 -0.00015 -0.00009 1.16677 D39 -0.05417 0.00001 -0.00008 0.00034 0.00026 -0.05390 D40 -3.13078 0.00000 -0.00009 0.00011 0.00003 -3.13076 D41 1.98571 0.00000 0.00008 0.00029 0.00036 1.98607 D42 -1.09091 -0.00000 0.00007 0.00006 0.00012 -1.09079 D43 -2.18453 0.00000 0.00025 0.00020 0.00045 -2.18409 D44 1.02203 -0.00000 0.00024 -0.00003 0.00021 1.02224 D45 0.09850 -0.00000 -0.00070 -0.00024 -0.00094 0.09756 D46 -3.02776 0.00000 -0.00055 -0.00019 -0.00074 -3.02850 D47 -1.96082 -0.00001 -0.00062 -0.00036 -0.00098 -1.96180 D48 1.19610 -0.00001 -0.00047 -0.00031 -0.00078 1.19532 D49 2.22327 -0.00001 -0.00083 -0.00025 -0.00108 2.22219 D50 -0.90300 -0.00001 -0.00069 -0.00019 -0.00088 -0.90388 D51 -3.10312 -0.00000 -0.00012 -0.00011 -0.00023 -3.10336 D52 -0.03560 0.00000 -0.00028 0.00021 -0.00007 -0.03567 D53 -0.02463 0.00000 -0.00011 0.00012 0.00000 -0.02462 D54 3.04290 0.00001 -0.00027 0.00043 0.00016 3.04306 D55 0.06297 0.00000 0.00029 0.00006 0.00034 0.06332 D56 -3.12475 0.00001 0.00025 0.00025 0.00050 -3.12425 D57 -3.01450 -0.00000 0.00027 -0.00017 0.00010 -3.01439 D58 0.08096 0.00000 0.00024 0.00002 0.00026 0.08122 D59 -3.14072 -0.00001 0.00003 -0.00024 -0.00020 -3.14092 D60 -0.06619 -0.00000 -0.00010 -0.00014 -0.00024 -0.06643 D61 0.07207 -0.00001 0.00018 -0.00054 -0.00036 0.07170 D62 -3.13658 -0.00001 0.00004 -0.00044 -0.00040 -3.13698 D63 -3.10960 0.00000 0.00006 0.00012 0.00018 -3.10943 D64 0.10490 0.00001 0.00016 0.00021 0.00038 0.10527 D65 0.09990 0.00000 0.00020 0.00002 0.00022 0.10012 D66 -2.96879 0.00000 0.00030 0.00011 0.00042 -2.96837 D67 -0.04294 0.00000 -0.00008 0.00013 0.00005 -0.04289 D68 3.02222 -0.00000 -0.00019 0.00003 -0.00016 3.02206 D69 3.04734 -0.00000 -0.00018 0.00005 -0.00013 3.04721 D70 -0.04697 -0.00001 -0.00014 -0.00015 -0.00029 -0.04727 D71 0.08305 -0.00000 0.00012 -0.00007 0.00005 0.08311 D72 -3.11497 0.00000 0.00015 0.00004 0.00019 -3.11478 D73 -3.07361 -0.00000 -0.00002 -0.00012 -0.00014 -3.07375 D74 0.01156 -0.00000 -0.00000 -0.00001 -0.00001 0.01155 D75 0.00840 -0.00000 0.00005 -0.00008 -0.00003 0.00837 D76 3.13766 -0.00000 0.00006 0.00001 0.00007 3.13773 D77 -3.12242 -0.00000 -0.00006 -0.00015 -0.00021 -3.12263 D78 0.00684 -0.00000 -0.00004 -0.00006 -0.00010 0.00673 D79 -3.05726 -0.00001 -0.00088 -0.00029 -0.00117 -3.05844 D80 0.08373 -0.00001 -0.00086 -0.00031 -0.00117 0.08255 D81 0.09727 -0.00001 -0.00090 -0.00038 -0.00128 0.09599 D82 -3.04492 -0.00001 -0.00088 -0.00040 -0.00128 -3.04620 D83 -3.13855 -0.00000 -0.00001 -0.00003 -0.00004 -3.13859 D84 0.01071 -0.00000 -0.00008 -0.00006 -0.00015 0.01056 D85 0.00365 -0.00000 -0.00003 -0.00001 -0.00004 0.00361 D86 -3.13028 -0.00000 -0.00010 -0.00005 -0.00015 -3.13043 D87 3.13888 0.00000 0.00001 0.00002 0.00003 3.13891 D88 -0.00177 0.00000 0.00001 0.00003 0.00005 -0.00172 D89 -0.00330 0.00000 0.00003 0.00000 0.00003 -0.00327 D90 3.13924 0.00000 0.00003 0.00002 0.00005 3.13929 D91 -0.00137 -0.00000 0.00002 -0.00002 0.00000 -0.00137 D92 -3.14028 0.00000 -0.00002 0.00000 -0.00002 -3.14030 D93 3.13271 0.00000 0.00009 0.00002 0.00011 3.13282 D94 -0.00620 0.00000 0.00005 0.00004 0.00009 -0.00611 D95 -0.00130 0.00000 -0.00000 0.00005 0.00004 -0.00126 D96 3.14157 0.00000 -0.00003 0.00008 0.00005 -3.14156 D97 3.13763 0.00000 0.00003 0.00003 0.00006 3.13769 D98 -0.00269 0.00000 0.00000 0.00007 0.00007 -0.00262 D99 0.00164 -0.00000 0.00000 -0.00005 -0.00005 0.00159 D100 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D101 -3.14123 -0.00000 0.00003 -0.00009 -0.00006 -3.14129 D102 -0.00047 -0.00000 0.00003 -0.00005 -0.00002 -0.00050 D103 0.00068 0.00000 -0.00002 0.00003 0.00001 0.00069 D104 3.14131 0.00000 -0.00002 0.00001 -0.00001 3.14131 D105 -3.14007 -0.00000 -0.00001 -0.00001 -0.00003 -3.14010 D106 0.00056 -0.00000 -0.00002 -0.00003 -0.00004 0.00052 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007878 0.000006 NO RMS Displacement 0.001557 0.000004 NO Predicted change in Energy=-9.994486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188547 5.346124 7.723122 2 9 0 -0.334461 7.416274 1.481344 3 9 0 2.979238 10.160148 4.813226 4 8 0 2.741368 5.924831 5.047752 5 1 0 1.792591 5.746864 5.008833 6 7 0 5.129462 6.098778 1.598253 7 7 0 4.906055 8.154878 2.515249 8 7 0 4.749267 7.195985 3.452835 9 7 0 1.893412 7.715399 8.751511 10 7 0 -0.117747 9.170241 15.935297 11 6 0 5.132066 7.446273 1.425219 12 6 0 4.880580 5.980054 2.887227 13 6 0 4.433375 7.539378 4.814272 14 6 0 2.939241 7.316089 5.143477 15 6 0 2.029681 8.099768 4.135374 16 6 0 1.211052 7.398499 3.245004 17 6 0 0.446344 8.104503 2.328167 18 6 0 0.413337 9.502316 2.323110 19 6 0 1.259266 10.164347 3.181530 20 6 0 2.070119 9.491812 4.048647 21 6 0 2.588978 7.836285 6.478264 22 6 0 2.217025 7.114072 7.600548 23 6 0 1.741724 5.493976 9.348766 24 6 0 1.635752 6.833871 9.730386 25 6 0 1.262355 7.312864 11.070344 26 6 0 1.081550 6.430660 12.143352 27 6 0 0.726407 6.904293 13.395831 28 6 0 0.547267 8.279400 13.594212 29 6 0 0.728722 9.170597 12.528393 30 6 0 1.083358 8.686738 11.280140 31 6 0 0.180752 8.771629 14.885642 32 1 0 5.311398 7.920602 0.470008 33 1 0 4.786670 5.062016 3.448933 34 1 0 1.201179 6.316008 3.198673 35 1 0 -0.320889 10.008359 1.698116 36 1 0 2.607438 8.913208 6.609416 37 1 0 1.567734 4.612558 9.950586 38 1 0 1.223621 5.363108 12.012131 39 1 0 0.588846 6.217077 14.223470 40 1 0 0.590011 10.234839 12.685302 41 1 0 1.226084 9.367399 10.448326 42 1 0 4.693653 8.586331 4.957161 43 1 0 5.022576 6.917547 5.493549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043499 0.000000 3 F 5.680450 5.441587 0.000000 4 O 2.792512 4.940080 4.248469 0.000000 5 H 2.772136 4.444599 4.574217 0.966108 0.000000 6 N 6.835898 5.621736 5.608408 4.199082 4.784413 7 N 6.511213 5.392355 3.607551 4.009058 4.659415 8 N 5.311745 5.457068 3.710785 2.862036 3.641842 9 N 2.599645 7.609745 4.760872 4.200357 4.230004 10 N 9.347870 14.561597 11.587566 11.715198 11.608467 11 C 7.262129 5.466897 4.845449 4.599235 5.184821 12 C 5.570888 5.588907 4.979734 3.040911 3.753833 13 C 4.279139 5.818575 2.997157 2.350353 3.197608 14 C 3.331497 4.913083 2.863448 1.408516 1.948179 15 C 4.525454 3.619420 2.367764 2.463592 2.520972 16 C 5.022080 2.345084 3.634901 2.786300 2.485393 17 C 6.304718 1.341798 4.100822 4.173038 3.815339 18 C 7.041693 2.370515 3.635556 5.063774 4.818596 19 C 6.686171 3.603123 2.370812 4.863425 4.810158 20 C 5.540986 4.084226 1.362993 3.764590 3.876031 21 C 2.812636 5.804490 2.885307 2.392330 2.675656 22 C 1.772421 6.636720 4.198655 2.864611 2.960808 23 C 1.692403 8.360748 6.623876 4.436626 4.347592 24 C 2.558921 8.501036 6.086668 4.896509 4.847601 25 C 3.991214 9.721596 7.085636 6.354977 6.282946 26 C 4.684025 10.800692 8.440442 7.304684 7.202397 27 C 6.061796 11.972576 9.451823 8.643486 8.533354 28 C 6.765175 12.175549 9.303624 9.132363 9.037328 29 C 6.312552 11.235894 8.097397 8.399151 8.330519 30 C 5.003351 9.982018 6.898281 7.015682 6.962411 31 C 8.189445 13.482493 10.545761 10.556756 10.454596 32 H 8.305890 5.757853 5.414617 5.616395 6.140690 33 H 5.009956 5.969917 5.578445 2.735677 3.444824 34 H 4.731406 2.553036 4.532735 2.438092 1.987554 35 H 8.020873 2.601168 4.540681 6.105136 5.795514 36 H 3.760306 6.098581 2.217970 3.374482 3.640271 37 H 2.425927 9.121800 7.691591 5.209343 5.075247 38 H 4.396244 10.841613 8.827118 7.149941 7.036844 39 H 6.750713 12.831693 10.479241 9.429346 9.304818 40 H 7.146893 11.589979 8.227002 9.029766 8.973087 41 H 4.952143 9.308541 5.954524 6.581304 6.558756 42 H 4.942170 6.223525 2.331703 3.302000 4.059729 43 H 3.933458 6.711510 3.892626 2.527475 3.469618 6 7 8 9 10 6 N 0.000000 7 N 2.262375 0.000000 8 N 2.188124 1.350231 0.000000 9 N 8.015896 6.939749 6.041661 0.000000 10 N 15.572987 14.365487 13.542429 7.600533 0.000000 11 C 1.358562 1.319609 2.078558 8.014728 15.526589 12 C 1.318140 2.206553 1.347458 6.806204 14.332225 13 C 3.592025 2.426474 1.439173 4.688736 12.126402 14 C 4.341374 3.388142 2.479696 3.777713 11.368660 15 C 4.477677 3.301722 2.945986 4.634115 12.041409 16 C 4.444660 3.841575 3.550095 5.557667 12.882093 17 C 5.146581 4.463917 4.539321 6.595813 13.660453 18 C 5.861000 4.694360 5.039418 6.834328 13.626590 19 C 5.832155 4.216748 4.589650 6.117529 12.866350 20 C 5.184273 3.490162 3.578218 5.030288 12.090600 21 C 5.769532 4.601721 3.772275 2.380352 9.926796 22 C 6.748381 5.845889 4.860296 1.338296 8.896462 23 C 8.480154 7.986886 6.834044 2.305308 7.768844 24 C 8.881326 8.031073 7.016605 1.342266 6.858156 25 C 10.302865 9.336765 8.378464 2.436648 5.387235 26 C 11.300215 10.502387 9.463771 3.716755 4.829334 27 C 12.618186 11.722649 10.729943 4.856903 3.506565 28 C 13.025155 11.906215 11.030781 5.057861 2.591625 29 C 12.176640 10.897011 10.120753 4.211763 3.510484 30 C 10.807749 9.577014 8.770858 2.827305 4.831864 31 C 14.428741 13.256526 12.412214 6.455725 1.161795 32 H 2.150600 2.098141 3.120627 8.961474 16.438137 33 H 2.148813 3.232926 2.134300 6.597630 14.029972 34 H 4.247345 4.192209 3.664409 5.768144 13.118986 35 H 6.708287 5.605715 6.057637 7.740231 14.263275 36 H 6.276414 4.756144 4.183335 2.556003 9.719298 37 H 9.200881 8.886881 7.682253 3.342375 7.709092 38 H 11.146554 10.561489 9.436693 4.075971 5.628922 39 H 13.417426 12.628373 11.587664 5.821443 3.485800 40 H 12.674236 11.242084 10.572251 4.849860 3.492386 41 H 10.209997 8.828709 8.128023 2.460408 5.652575 42 H 4.202393 2.488815 2.049183 4.795515 12.000417 43 H 3.981851 3.227203 2.077677 4.587216 11.854436 11 12 13 14 15 11 C 0.000000 12 C 2.085788 0.000000 13 C 3.461577 2.518925 0.000000 14 C 4.318665 3.262583 1.546179 0.000000 15 C 4.170946 3.765459 2.559821 1.567713 0.000000 16 C 4.322991 3.950370 3.586895 2.568586 1.398103 17 C 4.817112 4.948563 4.732494 3.842148 2.402702 18 C 5.224932 5.716714 5.120519 4.371985 2.804284 19 C 5.046893 5.541555 4.430719 3.845012 2.401216 20 C 4.521296 4.645431 3.159613 2.586077 1.395329 21 C 5.670332 4.646781 2.501764 1.474769 2.423091 22 C 6.836849 5.531357 3.585585 2.568969 3.607509 23 C 8.836769 7.200012 5.655996 4.736940 5.835455 24 C 9.031890 7.621465 5.700229 4.792843 5.749942 25 C 10.393310 9.046067 7.017486 6.159521 7.021525 26 C 11.502892 10.015564 8.135072 7.296112 8.234840 27 C 12.767111 11.337642 9.369531 8.553804 9.427818 28 C 13.030689 11.777271 9.629995 8.835407 9.575982 29 C 12.068273 10.971307 8.711659 7.928593 8.560487 30 C 10.726148 9.601355 7.372008 6.556036 7.231026 31 C 14.403300 13.184962 11.001624 10.229254 10.928778 32 H 1.081469 3.129581 4.448470 5.275782 4.923076 33 H 3.146331 1.080336 2.850665 3.371249 4.159343 34 H 4.458084 3.707810 3.814955 2.793436 2.178446 35 H 6.031042 6.685544 6.197525 5.454107 3.886917 36 H 5.949919 5.255973 2.905855 2.193138 2.667652 37 H 9.665210 7.920608 6.569619 5.683169 6.796375 38 H 11.475984 9.849763 8.176053 7.344106 8.377490 39 H 13.636239 12.123760 10.249971 9.443435 10.362925 40 H 12.457762 11.511492 9.164609 8.421229 8.929302 41 H 10.018177 9.055366 6.735795 5.940050 6.488915 42 H 3.737185 3.333503 1.088243 2.173980 2.829987 43 H 4.104004 2.773440 1.093275 2.149807 3.492809 16 17 18 19 20 16 C 0.000000 17 C 1.387014 0.000000 18 C 2.431519 1.398212 0.000000 19 C 2.766996 2.373190 1.375051 0.000000 20 C 2.401208 2.742504 2.392178 1.364433 0.000000 21 C 3.541795 4.678261 4.977387 4.249289 2.985469 22 C 4.479246 5.649271 6.066989 5.454282 4.276824 23 C 6.415975 7.601426 8.197027 7.751124 6.646939 24 C 6.523753 7.604080 7.967599 7.356719 6.287725 25 C 7.825977 8.815794 9.056966 8.388345 7.396251 26 C 8.951765 9.977129 10.311099 9.710111 8.710464 27 C 10.174400 11.136074 11.377737 10.735168 9.791357 28 C 10.407820 11.267854 11.338043 10.605843 9.742014 29 C 9.463313 10.259674 10.215543 9.414503 8.591195 30 C 8.138752 8.993476 9.019007 8.234182 7.342774 31 C 11.766540 12.577988 12.585913 11.835923 11.024012 32 H 4.978557 5.211077 5.470540 5.367170 5.077523 33 H 4.276188 5.417681 6.333228 6.208692 5.230908 34 H 1.083527 2.127504 3.397038 3.848815 3.400477 35 H 3.398687 2.147156 1.088937 2.172957 3.392453 36 H 3.945061 4.863479 4.851139 3.890156 2.679744 37 H 7.270043 8.458869 9.133497 8.760001 7.674138 38 H 9.000305 10.094481 10.567248 10.051500 9.009985 39 H 11.059369 12.044955 12.346748 11.745418 10.790973 40 H 9.876727 10.574933 10.389554 9.527567 8.794010 41 H 7.467573 8.254688 8.166878 7.310441 6.456296 42 H 4.058441 5.018307 5.108655 4.175885 2.920312 43 H 4.451403 5.689500 6.162613 5.481756 4.175115 21 22 23 24 25 21 C 0.000000 22 C 1.385446 0.000000 23 C 3.800531 2.430410 0.000000 24 C 3.534087 2.225444 1.397205 0.000000 25 C 4.808440 3.604220 2.549897 1.471172 0.000000 26 C 6.028379 4.732170 3.020417 2.508411 1.400829 27 C 7.224301 5.987593 4.404384 3.777216 2.421170 28 C 7.416310 6.330094 5.216236 4.266557 2.795613 29 C 6.468772 5.543285 4.965254 3.756573 2.421125 30 C 5.103742 4.159072 3.789114 2.477902 1.401280 31 C 8.795364 7.743804 6.620924 5.696367 4.225442 32 H 6.596803 7.814744 9.872357 10.022272 11.363591 33 H 4.658676 5.296217 6.653294 7.247372 8.693274 34 H 3.872072 4.587521 6.228288 6.566605 7.934775 35 H 6.002920 7.046744 9.119566 8.855686 9.879828 36 H 1.085037 2.090850 4.465944 3.874051 4.926483 37 H 4.846893 3.493112 1.081368 2.233237 2.939178 38 H 6.213251 4.849205 2.716444 2.745789 2.165644 39 H 8.161531 6.878857 5.061101 4.654488 3.405374 40 H 6.948111 6.183938 5.910558 4.625115 3.405594 41 H 4.468018 3.764211 4.059350 2.664963 2.146936 42 H 2.702958 3.910080 6.128846 5.933427 7.125064 43 H 2.781393 3.514140 5.258636 5.424792 6.737669 26 27 28 29 30 26 C 0.000000 27 C 1.385337 0.000000 28 C 2.410040 1.400844 0.000000 29 C 2.789265 2.426641 1.401117 0.000000 30 C 2.415580 2.789386 2.410030 1.384927 0.000000 31 C 3.716413 2.450351 1.429830 2.452767 3.717734 32 H 12.505139 13.752525 13.966760 12.960249 11.632809 33 H 9.549557 10.900482 11.456473 10.760297 9.390471 34 H 8.946214 10.225142 10.599515 9.768089 8.422847 35 H 11.129678 12.147782 12.052389 10.913223 9.774138 36 H 6.254266 7.323214 7.309815 6.215313 4.918310 37 H 2.889653 4.222511 5.269070 5.303278 4.312920 38 H 1.084929 2.130047 3.386029 3.874071 3.406171 39 H 2.148317 1.084516 2.156588 3.408245 3.873882 40 H 3.873900 3.408224 2.156777 1.084653 2.148135 41 H 3.393883 3.873546 3.397224 2.147739 1.084244 42 H 8.326798 9.475203 9.585686 8.566540 7.281785 43 H 7.745233 8.994627 9.354345 8.544147 7.220258 31 32 33 34 35 31 C 0.000000 32 H 15.325086 0.000000 33 H 12.875326 4.161832 0.000000 34 H 11.985682 5.187894 3.806688 0.000000 35 H 13.254885 6.131039 7.322488 4.266359 0.000000 36 H 8.625820 6.781518 5.437774 4.511782 5.821969 37 H 6.601241 10.716321 7.268772 6.973122 10.039165 38 H 4.578500 12.508848 9.279781 8.864849 11.416776 39 H 2.670347 14.641114 11.620953 11.042232 13.118153 40 H 2.673943 13.298894 11.387737 10.282358 11.027206 41 H 4.597547 10.878871 8.955758 7.865689 8.908991 42 H 10.907583 4.578137 3.834605 4.521507 6.147290 43 H 10.728108 5.130838 2.771119 4.497931 7.246451 36 37 38 39 40 36 H 0.000000 37 H 5.544366 0.000000 38 H 6.611164 2.220745 0.000000 39 H 8.325723 4.668003 2.454023 0.000000 40 H 6.537057 6.328085 4.958668 4.302136 0.000000 41 H 4.105077 4.793014 4.298818 4.958056 2.482157 42 H 2.681248 7.106092 8.497229 10.408041 8.904023 43 H 3.325765 6.092133 7.703262 9.816321 9.075978 41 42 43 41 H 0.000000 42 H 6.541177 0.000000 43 H 6.705591 1.783464 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): 0.3176625 0.0584378 0.0553610 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 2805.3355852650 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001376 -0.000910 0.000572 Rot= 1.000000 0.000017 -0.000005 -0.000055 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3462 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2824 1248. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910861 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000004222 0.000023045 0.000008610 2 9 -0.000008507 -0.000006681 -0.000012757 3 9 -0.000014603 -0.000015760 -0.000012336 4 8 0.000039030 0.000065565 -0.000016161 5 1 -0.000031109 -0.000007315 0.000004695 6 7 0.000031094 0.000009075 -0.000013205 7 7 0.000027804 0.000004073 0.000016388 8 7 0.000001517 0.000003201 -0.000032120 9 7 -0.000004366 0.000004997 -0.000000333 10 7 0.000022940 0.000000218 -0.000002984 11 6 -0.000044564 -0.000014866 -0.000001884 12 6 -0.000012582 0.000011938 0.000027330 13 6 -0.000017198 0.000005741 0.000003069 14 6 -0.000002545 -0.000094107 0.000044214 15 6 -0.000017770 0.000040842 -0.000019975 16 6 -0.000000875 -0.000008246 -0.000004176 17 6 0.000013070 0.000023502 0.000020459 18 6 0.000003738 -0.000014475 0.000001337 19 6 -0.000018233 -0.000008092 -0.000016554 20 6 0.000033831 -0.000001042 0.000034130 21 6 0.000010450 0.000011330 -0.000036593 22 6 -0.000003622 -0.000026241 0.000011044 23 6 0.000007562 0.000001783 -0.000003999 24 6 -0.000007499 -0.000001921 0.000010401 25 6 0.000003533 0.000010208 -0.000004064 26 6 -0.000002919 0.000005635 -0.000007615 27 6 0.000002640 0.000013393 0.000000170 28 6 0.000022330 -0.000005197 -0.000011991 29 6 -0.000000346 -0.000004399 0.000014705 30 6 0.000006747 -0.000018347 -0.000008850 31 6 -0.000043004 0.000001675 0.000012419 32 1 0.000001280 0.000001207 -0.000004603 33 1 -0.000001306 -0.000006421 0.000000110 34 1 -0.000003449 -0.000001556 -0.000001023 35 1 -0.000003385 0.000002456 0.000001066 36 1 0.000002082 0.000004627 0.000003954 37 1 0.000004018 -0.000007381 0.000000215 38 1 -0.000000893 -0.000006208 -0.000002000 39 1 0.000001090 -0.000001812 0.000004126 40 1 0.000000528 0.000002352 0.000001699 41 1 0.000000072 0.000002636 -0.000003073 42 1 0.000000568 0.000007109 -0.000001424 43 1 0.000007072 -0.000006539 -0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094107 RMS 0.000017756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057882 RMS 0.000008116 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= -7.69D-08 DEPred=-9.99D-08 R= 7.69D-01 Trust test= 7.69D-01 RLast= 4.62D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00238 0.00925 0.01149 0.01197 Eigenvalues --- 0.01350 0.01473 0.01568 0.01710 0.01745 Eigenvalues --- 0.01795 0.01840 0.01991 0.02019 0.02053 Eigenvalues --- 0.02074 0.02080 0.02102 0.02138 0.02147 Eigenvalues --- 0.02180 0.02182 0.02199 0.02212 0.02215 Eigenvalues --- 0.02259 0.02288 0.02292 0.02336 0.02342 Eigenvalues --- 0.02463 0.02512 0.02524 0.03220 0.04211 Eigenvalues --- 0.04468 0.05515 0.06569 0.07310 0.07614 Eigenvalues --- 0.08146 0.08355 0.09421 0.12688 0.13471 Eigenvalues --- 0.15678 0.15842 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16064 0.16094 Eigenvalues --- 0.16459 0.17344 0.20323 0.22021 0.22269 Eigenvalues --- 0.22921 0.23211 0.23513 0.23680 0.23731 Eigenvalues --- 0.23873 0.24186 0.24641 0.24918 0.24961 Eigenvalues --- 0.25002 0.25161 0.25289 0.25832 0.25925 Eigenvalues --- 0.27324 0.27865 0.29342 0.33153 0.34345 Eigenvalues --- 0.34450 0.34517 0.34952 0.35137 0.35319 Eigenvalues --- 0.35368 0.35396 0.35456 0.35520 0.35659 Eigenvalues --- 0.35806 0.35847 0.36142 0.36492 0.38402 Eigenvalues --- 0.40073 0.41083 0.41717 0.42417 0.42495 Eigenvalues --- 0.43793 0.44364 0.44889 0.45523 0.45758 Eigenvalues --- 0.46554 0.46720 0.46826 0.47185 0.48559 Eigenvalues --- 0.49096 0.50000 0.51701 0.52305 0.52499 Eigenvalues --- 0.53866 0.54265 0.55767 0.56991 0.57725 Eigenvalues --- 0.60257 0.66200 1.26867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31180031D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95231 0.56787 -0.37091 -0.24016 0.05254 RFO-DIIS coefs: 0.01422 0.01367 0.01046 Iteration 1 RMS(Cart)= 0.00078615 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34939 -0.00002 -0.00004 -0.00004 -0.00008 3.34931 R2 3.19818 -0.00001 -0.00005 0.00000 -0.00005 3.19813 R3 2.53563 0.00002 0.00001 0.00002 0.00003 2.53566 R4 2.57568 -0.00002 -0.00003 -0.00003 -0.00005 2.57563 R5 1.82568 0.00003 -0.00010 0.00009 -0.00001 1.82567 R6 2.66171 -0.00006 0.00005 -0.00013 -0.00008 2.66163 R7 2.56731 -0.00001 0.00002 -0.00002 0.00000 2.56731 R8 2.49092 0.00001 0.00002 0.00002 0.00004 2.49096 R9 2.55157 -0.00001 -0.00000 -0.00000 -0.00000 2.55156 R10 2.49370 0.00001 -0.00000 0.00001 0.00001 2.49370 R11 2.54633 -0.00001 -0.00002 -0.00002 -0.00004 2.54629 R12 2.71964 0.00000 0.00003 -0.00000 0.00003 2.71967 R13 2.52901 0.00000 -0.00001 0.00000 -0.00000 2.52901 R14 2.53651 0.00000 0.00003 -0.00001 0.00002 2.53654 R15 2.19547 -0.00001 0.00001 -0.00001 0.00000 2.19548 R16 2.04368 0.00000 -0.00001 0.00002 0.00001 2.04369 R17 2.04154 0.00001 -0.00002 0.00003 0.00001 2.04155 R18 2.92185 0.00000 -0.00002 0.00001 -0.00001 2.92184 R19 2.05648 0.00001 -0.00001 0.00002 0.00000 2.05649 R20 2.06599 0.00001 -0.00002 0.00003 0.00001 2.06600 R21 2.96255 0.00002 0.00002 0.00003 0.00004 2.96259 R22 2.78691 -0.00001 -0.00008 0.00002 -0.00005 2.78686 R23 2.64203 0.00001 0.00001 -0.00000 0.00001 2.64204 R24 2.63679 -0.00002 0.00002 -0.00002 -0.00000 2.63679 R25 2.62108 -0.00000 -0.00001 -0.00001 -0.00002 2.62106 R26 2.04757 0.00000 -0.00001 0.00002 0.00000 2.04757 R27 2.64224 -0.00002 0.00003 -0.00004 -0.00001 2.64223 R28 2.59847 -0.00001 0.00003 -0.00003 -0.00000 2.59847 R29 2.05779 0.00000 -0.00001 0.00001 0.00000 2.05779 R30 2.57840 0.00001 0.00000 0.00002 0.00002 2.57842 R31 2.61811 0.00002 -0.00001 0.00004 0.00003 2.61814 R32 2.05042 0.00001 0.00000 0.00001 0.00001 2.05043 R33 2.64033 0.00000 0.00001 -0.00000 0.00001 2.64034 R34 2.04349 0.00001 -0.00001 0.00002 0.00001 2.04350 R35 2.78011 -0.00001 0.00001 -0.00003 -0.00002 2.78009 R36 2.64718 -0.00000 0.00001 -0.00002 -0.00001 2.64718 R37 2.64803 -0.00001 -0.00000 -0.00002 -0.00003 2.64801 R38 2.61791 0.00001 0.00001 0.00001 0.00002 2.61793 R39 2.05022 0.00001 -0.00003 0.00003 0.00000 2.05022 R40 2.64721 -0.00001 -0.00000 -0.00002 -0.00002 2.64719 R41 2.04944 0.00000 -0.00002 0.00002 -0.00000 2.04944 R42 2.64773 -0.00001 0.00001 -0.00002 -0.00001 2.64772 R43 2.70199 0.00001 -0.00001 0.00004 0.00002 2.70201 R44 2.61713 0.00001 0.00000 0.00002 0.00003 2.61716 R45 2.04970 0.00000 -0.00002 0.00001 -0.00000 2.04969 R46 2.04892 0.00000 -0.00001 0.00002 0.00001 2.04893 A1 1.55432 0.00001 -0.00000 0.00003 0.00002 1.55435 A2 1.89933 0.00000 0.00008 -0.00004 0.00004 1.89937 A3 1.78672 -0.00000 -0.00004 0.00004 -0.00000 1.78671 A4 1.78454 -0.00001 -0.00001 0.00001 0.00000 1.78455 A5 1.91565 0.00001 0.00000 0.00001 0.00002 1.91566 A6 2.10938 0.00000 0.00000 0.00003 0.00003 2.10941 A7 2.25724 -0.00001 -0.00000 -0.00005 -0.00005 2.25719 A8 1.95899 0.00000 -0.00001 0.00001 0.00000 1.95899 A9 2.01205 0.00000 0.00002 -0.00003 -0.00001 2.01204 A10 2.15057 -0.00000 -0.00001 0.00001 -0.00001 2.15057 A11 2.12054 -0.00000 -0.00001 0.00002 0.00002 2.12056 A12 1.92580 -0.00000 0.00002 -0.00003 -0.00001 1.92579 A13 2.21603 -0.00000 0.00003 -0.00001 0.00002 2.21605 A14 2.14136 0.00000 -0.00005 0.00004 -0.00002 2.14134 A15 1.95958 0.00000 0.00001 -0.00001 0.00001 1.95959 A16 1.87681 -0.00000 -0.00004 0.00001 -0.00003 1.87679 A17 1.91108 -0.00001 0.00004 -0.00007 -0.00003 1.91105 A18 1.91995 -0.00000 0.00003 -0.00000 0.00003 1.91997 A19 1.88217 0.00000 0.00001 0.00003 0.00004 1.88221 A20 1.91423 0.00000 -0.00005 0.00004 -0.00001 1.91421 A21 1.83789 0.00000 0.00004 -0.00001 0.00002 1.83791 A22 1.94825 -0.00000 0.00014 -0.00015 -0.00001 1.94824 A23 1.95687 0.00001 -0.00016 0.00025 0.00009 1.95696 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2.07069 A61 2.09027 0.00000 -0.00002 0.00002 -0.00000 2.09027 A62 2.10114 0.00000 -0.00001 0.00001 -0.00000 2.10114 A63 2.09177 -0.00000 0.00002 -0.00002 0.00000 2.09178 A64 2.09450 -0.00000 0.00003 -0.00002 0.00001 2.09451 A65 2.09280 0.00000 -0.00001 0.00001 -0.00000 2.09280 A66 2.09588 0.00000 -0.00002 0.00001 -0.00001 2.09588 A67 2.09043 0.00000 -0.00002 0.00001 -0.00001 2.09042 A68 2.09150 -0.00000 0.00003 -0.00002 0.00001 2.09150 A69 2.10126 0.00000 -0.00000 0.00001 0.00000 2.10126 A70 2.10621 -0.00000 0.00001 -0.00000 0.00001 2.10621 A71 2.07581 0.00000 0.00001 -0.00001 0.00001 2.07582 A72 2.10117 -0.00000 -0.00002 0.00001 -0.00001 2.10115 A73 3.14041 0.00000 -0.00008 0.00008 -0.00000 3.14041 A74 3.14083 0.00004 0.00049 0.00017 0.00066 3.14149 D1 -0.00453 -0.00000 0.00015 -0.00016 -0.00001 -0.00455 D2 3.08524 0.00000 0.00020 -0.00013 0.00006 3.08531 D3 -0.00203 0.00000 -0.00017 0.00022 0.00005 -0.00199 D4 3.12989 0.00000 0.00001 0.00010 0.00010 3.13000 D5 -2.87990 0.00000 0.00049 -0.00012 0.00038 -2.87952 D6 -0.78486 -0.00000 0.00065 -0.00028 0.00037 -0.78449 D7 1.27774 -0.00001 0.00056 -0.00028 0.00028 1.27802 D8 0.00261 0.00002 -0.00003 0.00028 0.00025 0.00286 D9 3.13743 -0.00000 0.00001 -0.00004 -0.00002 3.13741 D10 -0.00562 -0.00001 0.00004 -0.00018 -0.00015 -0.00576 D11 3.13535 -0.00001 0.00007 -0.00014 -0.00007 3.13528 D12 -0.00488 0.00001 0.00002 0.00012 0.00013 -0.00475 D13 -3.10455 0.00001 0.00001 0.00015 0.00016 -3.10439 D14 0.00139 -0.00002 0.00001 -0.00025 -0.00024 0.00115 D15 -3.13356 0.00000 -0.00003 0.00006 0.00003 -3.13353 D16 0.00698 0.00000 -0.00004 0.00005 0.00001 0.00699 D17 -3.13402 -0.00000 -0.00007 0.00000 -0.00007 -3.13408 D18 3.10204 0.00000 -0.00003 0.00002 -0.00002 3.10203 D19 -0.03895 -0.00000 -0.00006 -0.00003 -0.00009 -0.03905 D20 1.78413 -0.00000 -0.00002 -0.00004 -0.00006 1.78407 D21 -0.33015 -0.00000 -0.00004 -0.00004 -0.00008 -0.33023 D22 -2.40899 0.00000 0.00003 -0.00005 -0.00003 -2.40902 D23 -1.30645 -0.00000 -0.00003 -0.00000 -0.00003 -1.30648 D24 2.86246 -0.00000 -0.00004 -0.00000 -0.00005 2.86241 D25 0.78362 0.00000 0.00002 -0.00002 0.00000 0.78362 D26 0.01009 0.00000 -0.00009 0.00006 -0.00003 0.01006 D27 -3.08184 -0.00000 -0.00013 0.00002 -0.00010 -3.08194 D28 -0.01192 0.00000 -0.00005 0.00012 0.00007 -0.01186 D29 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D30 1.14437 -0.00001 0.00026 -0.00024 0.00002 1.14439 D31 -0.96267 -0.00000 0.00004 -0.00001 0.00003 -0.96264 D32 -3.00958 0.00001 0.00009 0.00007 0.00015 -3.00943 D33 -3.04950 -0.00001 0.00024 -0.00023 0.00001 -3.04949 D34 1.12665 -0.00000 0.00002 -0.00001 0.00002 1.12667 D35 -0.92026 0.00001 0.00007 0.00007 0.00014 -0.92012 D36 -0.96246 -0.00000 0.00019 -0.00016 0.00003 -0.96243 D37 -3.06950 -0.00000 -0.00002 0.00006 0.00004 -3.06946 D38 1.16677 0.00001 0.00002 0.00014 0.00016 1.16694 D39 -0.05390 0.00000 0.00005 0.00006 0.00011 -0.05379 D40 -3.13076 0.00000 -0.00000 0.00005 0.00004 -3.13071 D41 1.98607 0.00000 0.00021 -0.00009 0.00012 1.98619 D42 -1.09079 0.00000 0.00016 -0.00011 0.00006 -1.09073 D43 -2.18409 -0.00001 0.00020 -0.00012 0.00008 -2.18401 D44 1.02224 -0.00001 0.00015 -0.00014 0.00001 1.02225 D45 0.09756 -0.00000 -0.00044 0.00003 -0.00041 0.09715 D46 -3.02850 0.00000 -0.00036 0.00006 -0.00031 -3.02881 D47 -1.96180 -0.00001 -0.00038 -0.00013 -0.00051 -1.96231 D48 1.19532 -0.00001 -0.00030 -0.00011 -0.00041 1.19491 D49 2.22219 0.00000 -0.00041 -0.00004 -0.00044 2.22174 D50 -0.90388 0.00000 -0.00033 -0.00002 -0.00034 -0.90422 D51 -3.10336 0.00000 -0.00013 0.00006 -0.00008 -3.10343 D52 -0.03567 0.00000 0.00002 0.00001 0.00003 -0.03564 D53 -0.02462 -0.00000 -0.00008 0.00007 -0.00001 -0.02463 D54 3.04306 -0.00000 0.00007 0.00002 0.00010 3.04316 D55 0.06332 0.00000 0.00025 -0.00008 0.00017 0.06348 D56 -3.12425 -0.00000 0.00027 -0.00008 0.00019 -3.12406 D57 -3.01439 0.00000 0.00020 -0.00010 0.00010 -3.01429 D58 0.08122 0.00000 0.00022 -0.00009 0.00012 0.08134 D59 -3.14092 -0.00000 0.00000 -0.00013 -0.00012 -3.14105 D60 -0.06643 -0.00000 -0.00012 0.00001 -0.00011 -0.06653 D61 0.07170 -0.00000 -0.00015 -0.00008 -0.00023 0.07147 D62 -3.13698 -0.00000 -0.00027 0.00006 -0.00021 -3.13720 D63 -3.10943 0.00000 0.00006 0.00006 0.00012 -3.10930 D64 0.10527 0.00000 0.00010 0.00011 0.00021 0.10548 D65 0.10012 0.00000 0.00019 -0.00008 0.00011 0.10022 D66 -2.96837 0.00000 0.00022 -0.00003 0.00019 -2.96818 D67 -0.04289 0.00000 -0.00006 0.00006 0.00001 -0.04289 D68 3.02206 -0.00000 -0.00009 0.00001 -0.00008 3.02198 D69 3.04721 -0.00000 -0.00013 0.00003 -0.00010 3.04711 D70 -0.04727 -0.00000 -0.00015 0.00003 -0.00012 -0.04739 D71 0.08311 0.00000 0.00001 0.00005 0.00006 0.08317 D72 -3.11478 0.00000 0.00006 0.00008 0.00015 -3.11463 D73 -3.07375 0.00000 -0.00006 0.00003 -0.00004 -3.07379 D74 0.01155 0.00000 -0.00002 0.00006 0.00005 0.01160 D75 0.00837 -0.00000 0.00016 -0.00024 -0.00008 0.00829 D76 3.13773 -0.00000 0.00011 -0.00011 -0.00000 3.13773 D77 -3.12263 -0.00000 -0.00003 -0.00011 -0.00014 -3.12277 D78 0.00673 -0.00000 -0.00008 0.00002 -0.00006 0.00667 D79 -3.05844 -0.00001 -0.00046 -0.00021 -0.00067 -3.05911 D80 0.08255 -0.00001 -0.00047 -0.00020 -0.00067 0.08189 D81 0.09599 -0.00001 -0.00041 -0.00035 -0.00075 0.09524 D82 -3.04620 -0.00001 -0.00041 -0.00034 -0.00075 -3.04695 D83 -3.13859 -0.00000 -0.00002 -0.00000 -0.00002 -3.13861 D84 0.01056 -0.00000 -0.00006 -0.00002 -0.00009 0.01048 D85 0.00361 -0.00000 -0.00002 -0.00002 -0.00003 0.00357 D86 -3.13043 -0.00000 -0.00006 -0.00004 -0.00010 -3.13052 D87 3.13891 0.00000 0.00002 0.00000 0.00002 3.13893 D88 -0.00172 0.00000 0.00003 -0.00000 0.00003 -0.00170 D89 -0.00327 0.00000 0.00001 0.00002 0.00003 -0.00324 D90 3.13929 0.00000 0.00002 0.00001 0.00003 3.13932 D91 -0.00137 0.00000 0.00001 0.00001 0.00002 -0.00135 D92 -3.14030 -0.00000 -0.00001 -0.00000 -0.00001 -3.14031 D93 3.13282 0.00000 0.00005 0.00003 0.00008 3.13290 D94 -0.00611 0.00000 0.00003 0.00002 0.00005 -0.00606 D95 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00126 D96 -3.14156 -0.00000 -0.00002 -0.00001 -0.00003 -3.14159 D97 3.13769 0.00000 0.00002 0.00001 0.00003 3.13772 D98 -0.00262 -0.00000 0.00001 -0.00000 0.00000 -0.00261 D99 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D100 -3.14080 -0.00000 0.00000 -0.00001 -0.00001 -3.14081 D101 -3.14129 0.00000 0.00002 0.00001 0.00003 -3.14126 D102 -0.00050 0.00000 0.00002 0.00000 0.00002 -0.00047 D103 0.00069 -0.00000 -0.00001 -0.00001 -0.00001 0.00068 D104 3.14131 -0.00000 -0.00002 -0.00000 -0.00002 3.14129 D105 -3.14010 0.00000 -0.00001 -0.00000 -0.00001 -3.14011 D106 0.00052 0.00000 -0.00002 0.00000 -0.00001 0.00051 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004278 0.000006 NO RMS Displacement 0.000786 0.000004 NO Predicted change in Energy=-5.605257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188519 5.345982 7.723157 2 9 0 -0.334775 7.415727 1.482105 3 9 0 2.979341 10.159992 4.813220 4 8 0 2.742097 5.924657 5.047723 5 1 0 1.793365 5.746520 5.008617 6 7 0 5.129553 6.099328 1.597802 7 7 0 4.905879 8.155310 2.514987 8 7 0 4.749495 7.196316 3.452535 9 7 0 1.893712 7.715277 8.751503 10 7 0 -0.117542 9.170699 15.935128 11 6 0 5.131648 7.446832 1.424821 12 6 0 4.880948 5.980464 2.886840 13 6 0 4.433775 7.539497 4.814084 14 6 0 2.939748 7.315896 5.143535 15 6 0 2.029863 8.099506 4.135636 16 6 0 1.211106 7.398150 3.245447 17 6 0 0.446040 8.104065 2.328852 18 6 0 0.412714 9.501865 2.323955 19 6 0 1.258766 10.163998 3.182174 20 6 0 2.070068 9.491559 4.048962 21 6 0 2.589559 7.836042 6.478328 22 6 0 2.217374 7.113883 7.600589 23 6 0 1.741511 5.493886 9.348719 24 6 0 1.635691 6.833798 9.730342 25 6 0 1.262197 7.312884 11.070228 26 6 0 1.080240 6.430657 12.143019 27 6 0 0.725051 6.904396 13.395458 28 6 0 0.547012 8.279613 13.593992 29 6 0 0.729603 9.170830 12.528391 30 6 0 1.084279 8.686861 11.280177 31 6 0 0.180419 8.771951 14.885372 32 1 0 5.310657 7.921260 0.469593 33 1 0 4.787407 5.062380 3.448539 34 1 0 1.201304 6.315657 3.199114 35 1 0 -0.321882 10.007798 1.699306 36 1 0 2.608177 8.912962 6.609542 37 1 0 1.567369 4.612458 9.950488 38 1 0 1.221373 5.362997 12.011663 39 1 0 0.586582 6.217160 14.222929 40 1 0 0.591736 10.235162 12.685418 41 1 0 1.227864 9.367542 10.448523 42 1 0 4.693910 8.586481 4.957023 43 1 0 5.023252 6.917702 5.493160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042840 0.000000 3 F 5.680478 5.441570 0.000000 4 O 2.792716 4.940048 4.248452 0.000000 5 H 2.772239 4.444268 4.574217 0.966103 0.000000 6 N 6.836460 5.621848 5.608148 4.199097 4.784170 7 N 6.511636 5.392429 3.607240 4.009055 4.659206 8 N 5.312302 5.457155 3.710564 2.862060 3.641703 9 N 2.599609 7.609208 4.760808 4.200484 4.230281 10 N 9.347879 14.560804 11.587330 11.715371 11.608843 11 C 7.262550 5.466812 4.845092 4.599174 5.184476 12 C 5.571509 5.589010 4.979509 3.040924 3.753643 13 C 4.279649 5.818632 2.997061 2.350334 3.197558 14 C 3.331570 4.913099 2.863487 1.408472 1.948163 15 C 4.525193 3.619433 2.367749 2.463564 2.520827 16 C 5.021615 2.345087 3.634878 2.786273 2.485091 17 C 6.304108 1.341814 4.100796 4.173003 3.815028 18 C 7.041039 2.370533 3.635539 5.063730 4.818322 19 C 6.685675 3.603138 2.370803 4.863390 4.809969 20 C 5.540718 4.084251 1.362964 3.764564 3.875928 21 C 2.812620 5.804365 2.885353 2.392341 2.675833 22 C 1.772380 6.636296 4.198666 2.864737 2.961045 23 C 1.692378 8.359908 6.623860 4.436812 4.347758 24 C 2.558907 8.500282 6.086629 4.896691 4.847857 25 C 3.991197 9.720751 7.085531 6.355142 6.283213 26 C 4.684013 10.799431 8.440407 7.304863 7.202519 27 C 6.061797 11.971327 9.451748 8.643670 8.533526 28 C 6.765163 12.174632 9.303440 9.132520 9.037623 29 C 6.312541 11.235378 8.097136 8.399295 8.330936 30 C 5.003319 9.981569 6.898036 7.015811 6.962821 31 C 8.189448 13.481556 10.545562 10.556923 10.454909 32 H 8.306262 5.757747 5.414246 5.616333 6.140323 33 H 5.010689 5.970080 5.578271 2.735727 3.444731 34 H 4.730944 2.553001 4.532733 2.438090 1.987147 35 H 8.020064 2.601187 4.540672 6.105072 5.795196 36 H 3.760266 6.098631 2.218022 3.374489 3.640499 37 H 2.425878 9.120854 7.691575 5.209506 5.075358 38 H 4.396241 10.840060 8.827185 7.150141 7.036826 39 H 6.750717 12.830201 10.479210 9.429539 9.304912 40 H 7.146875 11.589731 8.226652 9.029888 8.973578 41 H 4.952113 9.308495 5.954182 6.581413 6.559281 42 H 4.942602 6.223616 2.331601 3.301986 4.059705 43 H 3.934324 6.711561 3.892600 2.527493 3.469671 6 7 8 9 10 6 N 0.000000 7 N 2.262370 0.000000 8 N 2.188118 1.350230 0.000000 9 N 8.016071 6.939806 6.041844 0.000000 10 N 15.573190 14.365443 13.542576 7.600518 0.000000 11 C 1.358564 1.319612 2.078563 8.014772 15.526582 12 C 1.318162 2.206547 1.347437 6.806426 14.332492 13 C 3.592027 2.426510 1.439190 4.688932 12.126539 14 C 4.341371 3.388148 2.479710 3.777715 11.368633 15 C 4.477655 3.301679 2.945976 4.633832 12.041047 16 C 4.444761 3.841642 3.550186 5.557263 12.881585 17 C 5.146717 4.464015 4.539426 6.595252 13.659652 18 C 5.861154 4.694490 5.039535 6.833639 13.625523 19 C 5.832218 4.216800 4.589708 6.116929 12.865408 20 C 5.184194 3.490052 3.578155 5.029928 12.090060 21 C 5.769513 4.601668 3.772267 2.380359 9.926770 22 C 6.748597 5.846022 4.860533 1.338296 8.896453 23 C 8.480690 7.987258 6.834561 2.305301 7.768901 24 C 8.881707 8.031305 7.016983 1.342277 6.858156 25 C 10.303203 9.336929 8.378787 2.436640 5.387246 26 C 11.300810 10.502806 9.464363 3.716768 4.829349 27 C 12.618734 11.723001 10.730474 4.856914 3.506568 28 C 13.025432 11.906281 11.031026 5.057843 2.591638 29 C 12.176676 10.896826 10.120741 4.211729 3.510487 30 C 10.807772 9.576833 8.770833 2.827251 4.831878 31 C 14.429011 13.256570 12.412448 6.455717 1.161795 32 H 2.150602 2.098156 3.120639 8.961471 16.438042 33 H 2.148849 3.232919 2.134276 6.597936 14.030385 34 H 4.247604 4.192401 3.664620 5.767789 13.118563 35 H 6.708546 5.605938 6.057814 7.739379 14.261876 36 H 6.276258 4.755928 4.183158 2.555954 9.719183 37 H 9.201483 8.887301 7.682815 3.342387 7.709242 38 H 11.147401 10.562170 9.437551 4.076016 5.628932 39 H 13.418133 12.628882 11.588355 5.821464 3.485801 40 H 12.674073 11.241676 10.572023 4.849809 3.492388 41 H 10.209782 8.828267 8.127728 2.460327 5.652584 42 H 4.202390 2.488851 2.049179 4.795642 12.000424 43 H 3.981815 3.227222 2.077672 4.587694 11.854891 11 12 13 14 15 11 C 0.000000 12 C 2.085806 0.000000 13 C 3.461606 2.518892 0.000000 14 C 4.318611 3.262562 1.546173 0.000000 15 C 4.170800 3.765437 2.559823 1.567736 0.000000 16 C 4.322928 3.950465 3.586948 2.568600 1.398106 17 C 4.817068 4.948680 4.732562 3.842164 2.402703 18 C 5.224935 5.716836 5.120601 4.372001 2.804277 19 C 5.046830 5.541605 4.430781 3.845039 2.401210 20 C 4.521095 4.645359 3.159600 2.586106 1.395328 21 C 5.670242 4.646765 2.501756 1.474740 2.422990 22 C 6.836956 5.531609 3.585832 2.568998 3.607286 23 C 8.837149 7.200605 5.656476 4.736989 5.835121 24 C 9.032121 7.621902 5.700603 4.792889 5.749619 25 C 10.393482 9.046465 7.017805 6.159535 7.021157 26 C 11.503316 10.016232 8.135663 7.296177 8.234380 27 C 12.767478 11.338262 9.370057 8.553856 9.427360 28 C 13.030777 11.777614 9.630238 8.835393 9.575582 29 C 12.068117 10.971399 8.711640 7.928532 8.560183 30 C 10.725992 9.601426 7.371969 6.555966 7.230738 31 C 14.403370 13.185301 11.001856 10.229242 10.928378 32 H 1.081473 3.129604 4.448512 5.275737 4.922931 33 H 3.146355 1.080340 2.850592 3.371229 4.159361 34 H 4.458170 3.708052 3.815073 2.793464 2.178463 35 H 6.031159 6.685738 6.197631 5.454107 3.886899 36 H 5.949688 5.255811 2.905664 2.193111 2.667652 37 H 9.665649 7.921261 6.570121 5.683203 6.796021 38 H 11.476665 9.850693 8.176908 7.344236 8.376988 39 H 13.636763 12.124542 10.250651 9.443517 10.362421 40 H 12.457393 11.511383 9.164375 8.421121 8.929054 41 H 10.017777 9.055185 6.735467 5.939924 6.488733 42 H 3.737228 3.333462 1.088245 2.173995 2.830012 43 H 4.104037 2.773369 1.093278 2.149833 3.492837 16 17 18 19 20 16 C 0.000000 17 C 1.387006 0.000000 18 C 2.431500 1.398206 0.000000 19 C 2.766982 2.373185 1.375050 0.000000 20 C 2.401211 2.742514 2.392190 1.364444 0.000000 21 C 3.541667 4.678104 4.977192 4.249120 2.985369 22 C 4.478911 5.648831 6.066475 5.453854 4.276576 23 C 6.415410 7.600645 8.196152 7.750437 6.646561 24 C 6.523237 7.603348 7.966732 7.356005 6.287325 25 C 7.825412 8.814971 9.055967 8.387506 7.395773 26 C 8.950975 9.975989 10.309797 9.709091 8.709916 27 C 10.173630 11.134936 11.376404 10.734106 9.790785 28 C 10.407227 11.266960 11.336916 10.604879 9.741463 29 C 9.462942 10.259093 10.214720 9.413722 8.590718 30 C 8.138411 8.992953 9.018267 8.233470 7.342329 31 C 11.765947 12.577075 12.584750 11.834926 11.023448 32 H 4.978487 5.211023 5.470541 5.367102 5.077316 33 H 4.276330 5.417841 6.333376 6.208765 5.230876 34 H 1.083529 2.127483 3.397013 3.848808 3.400492 35 H 3.398656 2.147145 1.088938 2.172958 3.392464 36 H 3.945072 4.863482 4.851095 3.890097 2.679722 37 H 7.269427 8.458015 9.132553 8.759276 7.673744 38 H 8.999360 10.093137 10.565786 10.050417 9.009435 39 H 11.058475 12.043638 12.345246 11.744260 10.790367 40 H 9.876503 10.574557 10.388921 9.526891 8.793565 41 H 7.467468 8.254494 8.166463 7.309934 6.455933 42 H 4.058516 5.018407 5.108778 4.175987 2.920324 43 H 4.451461 5.689566 6.162695 5.481829 4.175134 21 22 23 24 25 21 C 0.000000 22 C 1.385462 0.000000 23 C 3.800529 2.430390 0.000000 24 C 3.534112 2.225455 1.397210 0.000000 25 C 4.808443 3.604214 2.549919 1.471161 0.000000 26 C 6.028422 4.732181 3.020419 2.508397 1.400826 27 C 7.224336 5.987605 4.404409 3.777211 2.421174 28 C 7.416294 6.330080 5.216267 4.266544 2.795611 29 C 6.468721 5.543259 4.965298 3.756567 2.421128 30 C 5.103676 4.159030 3.789138 2.477880 1.401266 31 C 8.795355 7.743800 6.620970 5.696367 4.225453 32 H 6.596706 7.814816 9.872680 10.022445 11.363696 33 H 4.658686 5.296532 6.654006 7.247915 8.693791 34 H 3.871960 4.587216 6.227742 6.566133 7.934267 35 H 6.002672 7.046113 9.118471 8.854598 9.878564 36 H 1.085043 2.090833 4.465902 3.874021 4.926421 37 H 4.846881 3.493087 1.081373 2.233267 2.939260 38 H 6.213346 4.849246 2.716421 2.745786 2.165647 39 H 8.161589 6.878879 5.061117 4.654483 3.405377 40 H 6.948024 6.183896 5.910604 4.625105 3.405593 41 H 4.467902 3.764151 4.059385 2.664952 2.146931 42 H 2.702928 3.910270 6.129257 5.933732 7.125305 43 H 2.781504 3.514639 5.259506 5.425524 6.738351 26 27 28 29 30 26 C 0.000000 27 C 1.385349 0.000000 28 C 2.410041 1.400835 0.000000 29 C 2.789267 2.426634 1.401111 0.000000 30 C 2.415568 2.789380 2.410030 1.384940 0.000000 31 C 3.716428 2.450354 1.429843 2.452768 3.717746 32 H 12.505486 13.752809 13.966767 12.960018 11.632589 33 H 9.550353 10.901236 11.456952 10.760522 9.390663 34 H 8.945463 10.224424 10.598996 9.767800 8.422581 35 H 11.128028 12.146075 12.050939 10.912159 9.773190 36 H 6.254262 7.323193 7.309724 6.215167 4.918151 37 H 2.889694 4.222593 5.269182 5.303413 4.313028 38 H 1.084929 2.130055 3.386027 3.874073 3.406162 39 H 2.148326 1.084516 2.156581 3.408237 3.873876 40 H 3.873899 3.408215 2.156774 1.084650 2.148147 41 H 3.393877 3.873543 3.397223 2.147745 1.084247 42 H 8.327348 9.475676 9.585831 8.566376 7.281606 43 H 7.746301 8.995611 9.354945 8.544382 7.220456 31 32 33 34 35 31 C 0.000000 32 H 15.325068 0.000000 33 H 12.875807 4.161863 0.000000 34 H 11.985167 5.187970 3.806974 0.000000 35 H 13.253375 6.131177 7.322691 4.266313 0.000000 36 H 8.625732 6.781286 5.437643 4.511796 5.821884 37 H 6.601371 10.716704 7.269554 6.972513 10.037976 38 H 4.578511 12.509449 9.280843 8.863914 11.414925 39 H 2.670347 14.641553 11.621872 11.041381 13.116225 40 H 2.673942 13.298449 11.387768 10.282221 11.026380 41 H 4.597554 10.878418 8.955698 7.865662 8.908447 42 H 10.907709 4.578201 3.834521 4.521635 6.147441 43 H 10.728696 5.130882 2.770978 4.498043 7.246549 36 37 38 39 40 36 H 0.000000 37 H 5.544324 0.000000 38 H 6.611231 2.220690 0.000000 39 H 8.325734 4.668058 2.454028 0.000000 40 H 6.536858 6.328231 4.958667 4.302127 0.000000 41 H 4.104836 4.793133 4.298817 4.958053 2.482161 42 H 2.680987 7.106533 8.498076 10.408690 8.903598 43 H 3.325651 6.093033 7.704691 9.817518 9.075926 41 42 43 41 H 0.000000 42 H 6.540650 0.000000 43 H 6.705393 1.783460 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): 0.3176536 0.0584390 0.0553642 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 2805.3476204568 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000693 -0.000475 0.000321 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2005 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3263 2541. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910866 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 0.000005035 0.000011135 -0.000006962 2 9 -0.000005384 0.000000848 -0.000000945 3 9 -0.000005626 -0.000007678 -0.000003001 4 8 0.000038276 0.000043065 -0.000008934 5 1 -0.000033918 -0.000007397 0.000008224 6 7 -0.000000799 0.000004798 -0.000004195 7 7 -0.000002387 0.000009408 0.000011788 8 7 0.000001501 0.000010937 -0.000016087 9 7 -0.000007071 0.000002098 0.000002332 10 7 0.000000025 -0.000002135 -0.000009787 11 6 -0.000004799 -0.000021884 0.000011810 12 6 0.000003438 0.000004770 0.000003598 13 6 -0.000003352 0.000011140 -0.000006063 14 6 0.000007627 -0.000076021 0.000025528 15 6 -0.000020174 0.000040788 -0.000016319 16 6 -0.000005218 -0.000013238 0.000002132 17 6 0.000010019 0.000011006 0.000007633 18 6 0.000002986 -0.000005947 0.000003539 19 6 -0.000013438 -0.000010528 -0.000015327 20 6 0.000017242 -0.000003244 0.000018458 21 6 0.000003860 0.000015201 -0.000014778 22 6 -0.000004435 -0.000014545 0.000003822 23 6 -0.000001441 0.000001516 0.000011160 24 6 0.000001993 -0.000003215 -0.000006007 25 6 0.000004117 0.000000721 -0.000002235 26 6 -0.000004373 0.000007998 0.000006133 27 6 0.000003856 0.000001790 -0.000011341 28 6 -0.000001404 0.000002033 -0.000005771 29 6 0.000000997 -0.000009857 0.000001247 30 6 0.000003793 0.000000419 0.000001861 31 6 0.000003843 0.000002850 0.000017934 32 1 -0.000000693 0.000000871 -0.000001463 33 1 -0.000000346 -0.000005662 -0.000004295 34 1 0.000001103 -0.000000477 -0.000006502 35 1 -0.000001362 0.000003355 -0.000000354 36 1 0.000002068 0.000001594 0.000000949 37 1 0.000002818 -0.000003068 0.000000742 38 1 -0.000000387 -0.000005146 -0.000001475 39 1 0.000000543 -0.000002203 0.000004016 40 1 -0.000000241 0.000003543 0.000001450 41 1 0.000000496 0.000000703 -0.000001359 42 1 -0.000001511 0.000005684 0.000000292 43 1 0.000002721 -0.000006028 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076021 RMS 0.000012196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035810 RMS 0.000005510 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= -5.36D-08 DEPred=-5.61D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 2.17D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00197 0.00244 0.00921 0.01110 0.01190 Eigenvalues --- 0.01255 0.01497 0.01565 0.01699 0.01741 Eigenvalues --- 0.01795 0.01832 0.01993 0.02027 0.02063 Eigenvalues --- 0.02074 0.02080 0.02138 0.02144 0.02178 Eigenvalues --- 0.02181 0.02190 0.02208 0.02215 0.02235 Eigenvalues --- 0.02274 0.02288 0.02329 0.02340 0.02383 Eigenvalues --- 0.02508 0.02513 0.02542 0.03217 0.04462 Eigenvalues --- 0.05519 0.06307 0.06602 0.07067 0.07612 Eigenvalues --- 0.07920 0.08282 0.09464 0.12687 0.13291 Eigenvalues --- 0.15673 0.15853 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16057 0.16167 Eigenvalues --- 0.16494 0.17381 0.20303 0.22024 0.22240 Eigenvalues --- 0.22889 0.23254 0.23583 0.23606 0.23708 Eigenvalues --- 0.23830 0.24117 0.24459 0.24932 0.24975 Eigenvalues --- 0.25015 0.25071 0.25267 0.25728 0.25892 Eigenvalues --- 0.27616 0.27981 0.30239 0.33000 0.34314 Eigenvalues --- 0.34468 0.34885 0.34996 0.35125 0.35320 Eigenvalues --- 0.35371 0.35440 0.35455 0.35520 0.35682 Eigenvalues --- 0.35797 0.35852 0.36302 0.36392 0.38460 Eigenvalues --- 0.40127 0.41057 0.41672 0.41795 0.42466 Eigenvalues --- 0.43840 0.43962 0.44656 0.45553 0.45870 Eigenvalues --- 0.46590 0.46706 0.46968 0.47454 0.48874 Eigenvalues --- 0.48950 0.49895 0.51702 0.52215 0.52430 Eigenvalues --- 0.53871 0.54281 0.55880 0.56440 0.57415 Eigenvalues --- 0.60527 0.68362 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.54615225D-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. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.80897 -0.55974 -0.19767 -0.09643 0.04487 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114903 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34931 -0.00001 -0.00010 0.00000 -0.00009 3.34922 R2 3.19813 0.00001 -0.00007 0.00005 -0.00002 3.19811 R3 2.53566 0.00000 0.00004 -0.00001 0.00002 2.53568 R4 2.57563 -0.00001 -0.00005 -0.00002 -0.00007 2.57556 R5 1.82567 0.00003 -0.00003 0.00005 0.00002 1.82569 R6 2.66163 -0.00004 -0.00009 -0.00003 -0.00011 2.66151 R7 2.56731 -0.00001 0.00001 -0.00002 -0.00001 2.56730 R8 2.49096 -0.00001 0.00006 -0.00003 0.00003 2.49099 R9 2.55156 -0.00001 0.00000 -0.00002 -0.00002 2.55155 R10 2.49370 0.00001 0.00001 0.00000 0.00001 2.49371 R11 2.54629 0.00000 -0.00005 0.00002 -0.00003 2.54626 R12 2.71967 -0.00000 0.00004 -0.00002 0.00002 2.71970 R13 2.52901 0.00000 0.00000 -0.00001 -0.00001 2.52900 R14 2.53654 -0.00000 0.00002 -0.00000 0.00002 2.53656 R15 2.19548 -0.00001 0.00000 -0.00001 -0.00000 2.19547 R16 2.04369 0.00000 0.00001 -0.00000 0.00001 2.04370 R17 2.04155 0.00000 0.00001 0.00000 0.00001 2.04155 R18 2.92184 0.00000 -0.00001 -0.00000 -0.00002 2.92183 R19 2.05649 0.00000 0.00000 0.00001 0.00001 2.05650 R20 2.06600 0.00000 0.00001 0.00001 0.00001 2.06601 R21 2.96259 0.00002 0.00002 0.00010 0.00012 2.96271 R22 2.78686 -0.00001 -0.00006 -0.00001 -0.00007 2.78678 R23 2.64204 0.00001 0.00001 0.00001 0.00002 2.64206 R24 2.63679 -0.00001 0.00000 -0.00002 -0.00001 2.63678 R25 2.62106 -0.00000 -0.00002 0.00000 -0.00001 2.62105 R26 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.64223 -0.00001 -0.00001 0.00000 -0.00001 2.64221 R28 2.59847 -0.00001 0.00001 -0.00004 -0.00003 2.59844 R29 2.05779 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57842 0.00001 0.00003 -0.00000 0.00002 2.57845 R31 2.61814 0.00001 0.00003 0.00000 0.00003 2.61817 R32 2.05043 0.00000 0.00002 -0.00000 0.00001 2.05045 R33 2.64034 -0.00000 0.00002 -0.00002 0.00000 2.64035 R34 2.04350 0.00000 0.00001 0.00000 0.00001 2.04351 R35 2.78009 -0.00000 -0.00002 0.00001 -0.00002 2.78008 R36 2.64718 -0.00000 -0.00001 0.00000 -0.00000 2.64718 R37 2.64801 -0.00000 -0.00003 0.00002 -0.00002 2.64799 R38 2.61793 -0.00001 0.00003 -0.00002 0.00001 2.61794 R39 2.05022 0.00000 -0.00000 0.00001 0.00001 2.05022 R40 2.64719 -0.00000 -0.00002 0.00001 -0.00001 2.64718 R41 2.04944 0.00000 -0.00000 0.00001 0.00001 2.04944 R42 2.64772 -0.00000 -0.00001 -0.00000 -0.00001 2.64770 R43 2.70201 0.00001 0.00003 0.00000 0.00003 2.70204 R44 2.61716 0.00000 0.00003 -0.00001 0.00002 2.61718 R45 2.04969 0.00000 -0.00001 0.00001 0.00000 2.04970 R46 2.04893 0.00000 0.00001 -0.00000 0.00001 2.04893 A1 1.55435 0.00000 0.00002 -0.00000 0.00002 1.55437 A2 1.89937 0.00000 0.00005 0.00000 0.00005 1.89942 A3 1.78671 -0.00001 0.00002 -0.00004 -0.00002 1.78669 A4 1.78455 -0.00001 0.00003 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0.00001 0.00012 3.13012 D5 -2.87952 -0.00000 0.00060 -0.00040 0.00020 -2.87932 D6 -0.78449 -0.00001 0.00063 -0.00043 0.00020 -0.78430 D7 1.27802 -0.00001 0.00050 -0.00043 0.00006 1.27809 D8 0.00286 0.00000 0.00004 -0.00008 -0.00005 0.00281 D9 3.13741 -0.00000 -0.00001 -0.00001 -0.00002 3.13739 D10 -0.00576 0.00000 -0.00004 0.00008 0.00005 -0.00572 D11 3.13528 -0.00000 0.00001 -0.00000 0.00000 3.13528 D12 -0.00475 0.00000 -0.00000 0.00001 0.00000 -0.00474 D13 -3.10439 0.00000 0.00006 0.00001 0.00007 -3.10432 D14 0.00115 -0.00000 -0.00002 0.00005 0.00003 0.00118 D15 -3.13353 -0.00000 0.00002 -0.00002 0.00000 -3.13353 D16 0.00699 -0.00000 0.00003 -0.00006 -0.00003 0.00696 D17 -3.13408 0.00000 -0.00002 0.00002 0.00001 -3.13408 D18 3.10203 -0.00000 -0.00004 -0.00006 -0.00011 3.10192 D19 -0.03905 0.00000 -0.00009 0.00002 -0.00007 -0.03911 D20 1.78407 -0.00000 -0.00008 -0.00006 -0.00014 1.78393 D21 -0.33023 0.00000 -0.00010 -0.00004 -0.00015 -0.33038 D22 -2.40902 -0.00000 -0.00004 -0.00008 -0.00012 -2.40914 D23 -1.30648 -0.00000 -0.00000 -0.00005 -0.00006 -1.30653 D24 2.86241 0.00000 -0.00003 -0.00004 -0.00007 2.86234 D25 0.78362 -0.00000 0.00004 -0.00007 -0.00004 0.78358 D26 0.01006 -0.00000 -0.00007 -0.00001 -0.00008 0.00999 D27 -3.08194 -0.00000 -0.00016 0.00001 -0.00015 -3.08209 D28 -0.01186 -0.00000 0.00008 -0.00004 0.00004 -0.01181 D29 3.14116 -0.00000 0.00000 -0.00001 -0.00000 3.14115 D30 1.14439 -0.00000 -0.00003 0.00015 0.00012 1.14450 D31 -0.96264 -0.00001 -0.00004 0.00008 0.00004 -0.96260 D32 -3.00943 0.00001 0.00008 0.00022 0.00030 -3.00913 D33 -3.04949 -0.00000 -0.00006 0.00016 0.00011 -3.04938 D34 1.12667 -0.00001 -0.00006 0.00009 0.00003 1.12669 D35 -0.92012 0.00001 0.00006 0.00023 0.00029 -0.91983 D36 -0.96243 0.00000 -0.00003 0.00018 0.00015 -0.96229 D37 -3.06946 -0.00000 -0.00004 0.00011 0.00007 -3.06940 D38 1.16694 0.00001 0.00008 0.00024 0.00032 1.16726 D39 -0.05379 -0.00000 0.00018 -0.00012 0.00006 -0.05373 D40 -3.13071 -0.00000 0.00005 0.00007 0.00012 -3.13059 D41 1.98619 0.00000 0.00021 -0.00006 0.00015 1.98634 D42 -1.09073 0.00000 0.00008 0.00013 0.00021 -1.09052 D43 -2.18401 -0.00001 0.00019 -0.00016 0.00003 -2.18398 D44 1.02225 -0.00000 0.00007 0.00003 0.00009 1.02234 D45 0.09715 -0.00000 -0.00057 -0.00001 -0.00057 0.09658 D46 -3.02881 0.00000 -0.00043 0.00005 -0.00038 -3.02918 D47 -1.96231 -0.00001 -0.00066 -0.00009 -0.00076 -1.96307 D48 1.19491 -0.00001 -0.00053 -0.00003 -0.00056 1.19435 D49 2.22174 0.00000 -0.00063 0.00006 -0.00057 2.22117 D50 -0.90422 0.00000 -0.00049 0.00012 -0.00037 -0.90459 D51 -3.10343 0.00000 -0.00012 0.00011 -0.00001 -3.10344 D52 -0.03564 -0.00000 0.00002 -0.00002 0.00000 -0.03564 D53 -0.02463 -0.00000 0.00000 -0.00008 -0.00007 -0.02470 D54 3.04316 -0.00000 0.00014 -0.00020 -0.00006 3.04310 D55 0.06348 -0.00000 0.00020 -0.00006 0.00014 0.06362 D56 -3.12406 -0.00000 0.00028 -0.00017 0.00010 -3.12396 D57 -3.01429 0.00000 0.00008 0.00012 0.00020 -3.01409 D58 0.08134 -0.00000 0.00015 0.00001 0.00017 0.08151 D59 -3.14105 0.00000 -0.00017 0.00010 -0.00006 -3.14111 D60 -0.06653 0.00000 -0.00014 0.00006 -0.00008 -0.06661 D61 0.07147 0.00000 -0.00030 0.00022 -0.00008 0.07140 D62 -3.13720 0.00000 -0.00028 0.00018 -0.00010 -3.13729 D63 -3.10930 -0.00000 0.00015 -0.00003 0.00012 -3.10918 D64 0.10548 -0.00000 0.00026 -0.00009 0.00017 0.10565 D65 0.10022 -0.00000 0.00013 0.00001 0.00014 0.10036 D66 -2.96818 -0.00000 0.00024 -0.00005 0.00019 -2.96799 D67 -0.04289 -0.00000 0.00003 -0.00007 -0.00004 -0.04293 D68 3.02198 0.00000 -0.00009 -0.00001 -0.00010 3.02188 D69 3.04711 -0.00000 -0.00010 -0.00005 -0.00015 3.04696 D70 -0.04739 0.00000 -0.00017 0.00006 -0.00011 -0.04750 D71 0.08317 0.00000 0.00006 0.00014 0.00020 0.08337 D72 -3.11463 0.00000 0.00016 0.00012 0.00028 -3.11435 D73 -3.07379 0.00000 -0.00008 0.00008 0.00000 -3.07378 D74 0.01160 0.00000 0.00003 0.00006 0.00009 0.01168 D75 0.00829 0.00000 -0.00006 0.00007 0.00001 0.00830 D76 3.13773 0.00000 0.00002 0.00004 0.00006 3.13779 D77 -3.12277 -0.00000 -0.00017 -0.00001 -0.00017 -3.12294 D78 0.00667 -0.00000 -0.00008 -0.00004 -0.00012 0.00655 D79 -3.05911 -0.00001 -0.00082 -0.00033 -0.00115 -3.06026 D80 0.08189 -0.00001 -0.00082 -0.00030 -0.00112 0.08077 D81 0.09524 -0.00001 -0.00091 -0.00029 -0.00121 0.09403 D82 -3.04695 -0.00001 -0.00091 -0.00026 -0.00117 -3.04812 D83 -3.13861 0.00000 -0.00003 0.00001 -0.00002 -3.13863 D84 0.01048 -0.00000 -0.00011 -0.00001 -0.00012 0.01036 D85 0.00357 -0.00000 -0.00004 -0.00002 -0.00006 0.00352 D86 -3.13052 -0.00000 -0.00011 -0.00004 -0.00016 -3.13068 D87 3.13893 -0.00000 0.00003 -0.00001 0.00002 3.13895 D88 -0.00170 -0.00000 0.00003 -0.00002 0.00002 -0.00168 D89 -0.00324 0.00000 0.00003 0.00002 0.00005 -0.00318 D90 3.13932 0.00000 0.00004 0.00001 0.00005 3.13937 D91 -0.00135 0.00000 0.00002 0.00000 0.00002 -0.00133 D92 -3.14031 -0.00000 -0.00001 0.00000 -0.00001 -3.14033 D93 3.13290 0.00000 0.00009 0.00003 0.00012 3.13302 D94 -0.00606 0.00000 0.00006 0.00002 0.00008 -0.00598 D95 -0.00126 0.00000 0.00001 0.00001 0.00002 -0.00124 D96 -3.14159 0.00000 -0.00002 0.00001 -0.00000 3.14159 D97 3.13772 0.00000 0.00004 0.00001 0.00005 3.13777 D98 -0.00261 0.00000 0.00002 0.00002 0.00003 -0.00258 D99 0.00159 -0.00000 -0.00001 -0.00001 -0.00002 0.00157 D100 -3.14081 -0.00000 -0.00001 -0.00001 -0.00002 -3.14082 D101 -3.14126 -0.00000 0.00001 -0.00001 -0.00000 -3.14126 D102 -0.00047 -0.00000 0.00001 -0.00001 0.00000 -0.00047 D103 0.00068 -0.00000 -0.00001 -0.00000 -0.00001 0.00066 D104 3.14129 0.00000 -0.00002 0.00000 -0.00001 3.14128 D105 -3.14011 -0.00000 -0.00001 -0.00001 -0.00002 -3.14012 D106 0.00051 -0.00000 -0.00002 0.00000 -0.00002 0.00049 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006392 0.000006 NO RMS Displacement 0.001149 0.000004 NO Predicted change in Energy=-3.222722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188849 5.345796 7.723291 2 9 0 -0.335296 7.415039 1.483212 3 9 0 2.979635 10.159633 4.813194 4 8 0 2.743132 5.924338 5.047867 5 1 0 1.794434 5.745925 5.008862 6 7 0 5.129376 6.100149 1.597059 7 7 0 4.905327 8.155966 2.514563 8 7 0 4.749689 7.196809 3.452055 9 7 0 1.894198 7.715124 8.751517 10 7 0 -0.118160 9.171272 15.934661 11 6 0 5.130922 7.447669 1.424237 12 6 0 4.881373 5.981070 2.886208 13 6 0 4.434299 7.539677 4.813772 14 6 0 2.940454 7.315565 5.143655 15 6 0 2.030061 8.099083 4.136046 16 6 0 1.211123 7.397627 3.246088 17 6 0 0.445639 8.103468 2.329796 18 6 0 0.412001 9.501254 2.325058 19 6 0 1.258274 10.163467 3.182976 20 6 0 2.070080 9.491136 4.049394 21 6 0 2.590415 7.835724 6.478441 22 6 0 2.217987 7.113641 7.600690 23 6 0 1.741442 5.493770 9.348723 24 6 0 1.635764 6.833703 9.730316 25 6 0 1.262084 7.312919 11.070094 26 6 0 1.078361 6.430649 12.142547 27 6 0 0.723051 6.904521 13.394905 28 6 0 0.546645 8.279906 13.593689 29 6 0 0.730961 9.171159 12.528425 30 6 0 1.085750 8.687054 11.280285 31 6 0 0.179926 8.772387 14.884995 32 1 0 5.309367 7.922254 0.468979 33 1 0 4.788401 5.062891 3.447855 34 1 0 1.201445 6.315134 3.199664 35 1 0 -0.323007 10.007100 1.700818 36 1 0 2.609174 8.912646 6.609674 37 1 0 1.567143 4.612337 9.950448 38 1 0 1.218102 5.362828 12.010980 39 1 0 0.583200 6.217245 14.222114 40 1 0 0.594341 10.235625 12.685642 41 1 0 1.230651 9.367774 10.448887 42 1 0 4.694174 8.586723 4.956786 43 1 0 5.024220 6.917943 5.492527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042134 0.000000 3 F 5.680408 5.441539 0.000000 4 O 2.792818 4.940210 4.248379 0.000000 5 H 2.771964 4.444311 4.574255 0.966116 0.000000 6 N 6.837138 5.621792 5.607524 4.199184 4.784110 7 N 6.512077 5.392290 3.606477 4.009099 4.659129 8 N 5.312966 5.457201 3.710002 2.862179 3.641736 9 N 2.599574 7.608479 4.760692 4.200551 4.230268 10 N 9.347896 14.559391 11.587071 11.715454 11.608794 11 C 7.263039 5.466634 4.844359 4.599214 5.184363 12 C 5.572309 5.589124 4.978983 3.041062 3.753684 13 C 4.280241 5.818694 2.996701 2.350354 3.197576 14 C 3.331579 4.913174 2.863471 1.408411 1.948153 15 C 4.524834 3.619442 2.367718 2.463616 2.520849 16 C 5.021086 2.345089 3.634851 2.786403 2.485105 17 C 6.303437 1.341826 4.100758 4.173127 3.815056 18 C 7.040308 2.370538 3.635523 5.063812 4.818343 19 C 6.685086 3.603126 2.370804 4.863418 4.809990 20 C 5.540349 4.084275 1.362927 3.764571 3.875973 21 C 2.812588 5.804229 2.885323 2.392334 2.675913 22 C 1.772331 6.635784 4.198608 2.864808 2.961016 23 C 1.692365 8.358850 6.623777 4.436906 4.347503 24 C 2.558891 8.499280 6.086533 4.896789 4.847738 25 C 3.991186 9.719586 7.085376 6.355225 6.283105 26 C 4.684006 10.797633 8.440354 7.304950 7.202157 27 C 6.061798 11.969509 9.451650 8.643757 8.533225 28 C 6.765162 12.173310 9.303220 9.132598 9.037549 29 C 6.312540 11.234660 8.096814 8.399371 8.331088 30 C 5.003303 9.980983 6.897720 7.015878 6.962989 31 C 8.189463 13.480194 10.545330 10.557012 10.454861 32 H 8.306673 5.757444 5.413476 5.616355 6.140171 33 H 5.011692 5.970318 5.577864 2.735919 3.444868 34 H 4.730516 2.552954 4.532726 2.438314 1.987167 35 H 8.019186 2.601208 4.540660 6.105152 5.795198 36 H 3.760218 6.098634 2.218007 3.374488 3.640676 37 H 2.425842 9.119676 7.691489 5.209568 5.075032 38 H 4.396240 10.837828 8.827257 7.150242 7.036234 39 H 6.750721 12.828015 10.479174 9.429630 9.304474 40 H 7.146875 11.589407 8.226228 9.029956 8.973883 41 H 4.952103 9.308528 5.953740 6.581479 6.559688 42 H 4.943057 6.223675 2.331161 3.301992 4.059721 43 H 3.935389 6.711641 3.892348 2.527516 3.469737 6 7 8 9 10 6 N 0.000000 7 N 2.262387 0.000000 8 N 2.188112 1.350221 0.000000 9 N 8.016283 6.939801 6.042084 0.000000 10 N 15.573544 14.365420 13.542891 7.600494 0.000000 11 C 1.358558 1.319617 2.078537 8.014796 15.526625 12 C 1.318177 2.206551 1.347422 6.806762 14.332999 13 C 3.592021 2.426528 1.439202 4.689215 12.126878 14 C 4.341308 3.388086 2.479707 3.777694 11.368579 15 C 4.477494 3.301454 2.945899 4.633406 12.040421 16 C 4.444711 3.841530 3.550240 5.556721 12.880711 17 C 5.146609 4.463822 4.539421 6.594516 13.658347 18 C 5.860983 4.694218 5.039457 6.832756 13.623923 19 C 5.831905 4.216376 4.589492 6.116162 12.864078 20 C 5.183824 3.489558 3.577856 5.029425 12.089263 21 C 5.769440 4.601489 3.772226 2.380365 9.926740 22 C 6.748847 5.846103 4.860823 1.338292 8.896432 23 C 8.481396 7.987690 6.835246 2.305298 7.768959 24 C 8.882190 8.031532 7.017473 1.342288 6.858161 25 C 10.303648 9.337080 8.379224 2.436624 5.387259 26 C 11.301649 10.503355 9.465215 3.716793 4.829369 27 C 12.619504 11.723455 10.731240 4.856924 3.506587 28 C 13.025817 11.906322 11.031383 5.057816 2.591650 29 C 12.176696 10.896485 10.120707 4.211673 3.510477 30 C 10.807768 9.576487 8.770773 2.827172 4.831882 31 C 14.429385 13.256582 12.412787 6.455702 1.161793 32 H 2.150588 2.098162 3.120618 8.961402 16.437927 33 H 2.148864 3.232928 2.134274 6.598453 14.031160 34 H 4.247729 4.192465 3.664844 5.767404 13.117890 35 H 6.708466 5.605743 6.057789 7.738314 14.259833 36 H 6.275975 4.755504 4.182876 2.555924 9.719086 37 H 9.202293 8.887810 7.683567 3.342407 7.709406 38 H 11.148608 10.563105 9.438792 4.076089 5.628953 39 H 13.419145 12.629575 11.589364 5.821493 3.485828 40 H 12.673807 11.241015 10.571681 4.849731 3.492367 41 H 10.209422 8.827526 8.127261 2.460205 5.652576 42 H 4.202405 2.488893 2.049184 4.795784 12.000584 43 H 3.981772 3.227244 2.077657 4.588416 11.855789 11 12 13 14 15 11 C 0.000000 12 C 2.085797 0.000000 13 C 3.461603 2.518856 0.000000 14 C 4.318526 3.262531 1.546164 0.000000 15 C 4.170562 3.765376 2.559806 1.567798 0.000000 16 C 4.322785 3.950555 3.587015 2.568673 1.398116 17 C 4.816843 4.948727 4.732590 3.842225 2.402697 18 C 5.224643 5.716806 5.120582 4.372048 2.804261 19 C 5.046396 5.541422 4.430677 3.845067 2.401183 20 C 4.520615 4.645098 3.159430 2.586130 1.395321 21 C 5.670074 4.646759 2.501735 1.474703 2.422843 22 C 6.837056 5.531969 3.586148 2.568998 3.606961 23 C 8.837634 7.201439 5.657119 4.736999 5.834634 24 C 9.032388 7.622518 5.701106 4.792897 5.749131 25 C 10.393682 9.047048 7.018258 6.159514 7.020603 26 C 11.503901 10.017227 8.136536 7.296229 8.233678 27 C 12.767977 11.339185 9.370840 8.553886 9.426649 28 C 13.030878 11.778144 9.630615 8.835347 9.574979 29 C 12.067852 10.971551 8.711620 7.928425 8.559733 30 C 10.725724 9.601543 7.371909 6.555847 7.230323 31 C 14.403445 13.185824 11.002218 10.229201 10.927774 32 H 1.081477 3.129596 4.448521 5.275644 4.922652 33 H 3.146350 1.080344 2.850541 3.371229 4.159388 34 H 4.458201 3.708331 3.815258 2.793584 2.178506 35 H 6.030963 6.685778 6.197630 5.454141 3.886874 36 H 5.949296 5.255590 2.905407 2.193086 2.667600 37 H 9.666225 7.922186 6.570795 5.683193 6.795510 38 H 11.477624 9.852068 8.178167 7.344374 8.376214 39 H 13.637499 12.125710 10.251668 9.443589 10.361635 40 H 12.456826 11.511246 9.164047 8.420960 8.928700 41 H 10.017146 9.054924 6.734970 5.939737 6.488497 42 H 3.737257 3.333431 1.088252 2.174005 2.830001 43 H 4.104019 2.773272 1.093283 2.149860 3.492867 16 17 18 19 20 16 C 0.000000 17 C 1.386999 0.000000 18 C 2.431489 1.398199 0.000000 19 C 2.766962 2.373160 1.375037 0.000000 20 C 2.401227 2.742526 2.392209 1.364455 0.000000 21 C 3.541537 4.677928 4.976954 4.248891 2.985198 22 C 4.478503 5.648300 6.065853 5.453319 4.276220 23 C 6.414676 7.599668 8.195073 7.749578 6.646038 24 C 6.522542 7.602394 7.965631 7.355100 6.286768 25 C 7.824631 8.813873 9.054674 8.386434 7.395114 26 C 8.949841 9.974404 10.308043 9.707740 8.709145 27 C 10.172505 11.133332 11.374590 10.732693 9.789976 28 C 10.406383 11.265728 11.335426 10.603640 9.740713 29 C 9.462439 10.258334 10.213687 9.412766 8.590086 30 C 8.137977 8.992306 9.017370 8.232616 7.341746 31 C 11.765097 12.575814 12.583209 11.833647 11.022682 32 H 4.978270 5.210694 5.470143 5.366579 5.076785 33 H 4.276520 5.418002 6.333452 6.208690 5.230724 34 H 1.083530 2.127451 3.396987 3.848788 3.400522 35 H 3.398641 2.147148 1.088940 2.172945 3.392476 36 H 3.945065 4.863435 4.850975 3.889954 2.679609 37 H 7.268634 8.456956 9.131399 8.758374 7.673204 38 H 8.997989 10.091241 10.563781 10.048951 9.008643 39 H 11.057158 12.041760 12.343175 11.742699 10.789504 40 H 9.876226 10.574108 10.388179 9.526105 8.793000 41 H 7.467408 8.254354 8.166065 7.309402 6.455491 42 H 4.058582 5.018432 5.108754 4.175875 2.920136 43 H 4.451550 5.689617 6.162704 5.481770 4.175033 21 22 23 24 25 21 C 0.000000 22 C 1.385478 0.000000 23 C 3.800529 2.430370 0.000000 24 C 3.534133 2.225456 1.397212 0.000000 25 C 4.808437 3.604196 2.549942 1.471153 0.000000 26 C 6.028485 4.732197 3.020409 2.508388 1.400825 27 C 7.224380 5.987612 4.404421 3.777205 2.421176 28 C 7.416269 6.330055 5.216304 4.266537 2.795612 29 C 6.468636 5.543212 4.965357 3.756565 2.421131 30 C 5.103575 4.158967 3.789185 2.477868 1.401257 31 C 8.795336 7.743787 6.621025 5.696374 4.225468 32 H 6.596501 7.814844 9.873069 10.022608 11.363778 33 H 4.658777 5.297041 6.655062 7.248738 8.694600 34 H 3.871926 4.586938 6.227131 6.565589 7.933658 35 H 6.002381 7.045370 9.117156 8.853252 9.876966 36 H 1.085050 2.090827 4.465877 3.874008 4.926371 37 H 4.846869 3.493062 1.081378 2.233301 2.939356 38 H 6.213489 4.849307 2.716366 2.745787 2.165654 39 H 8.161670 6.878903 5.061115 4.654478 3.405380 40 H 6.947890 6.183829 5.910673 4.625104 3.405596 41 H 4.467726 3.764063 4.059454 2.664953 2.146931 42 H 2.702820 3.910461 6.129771 5.934100 7.125613 43 H 2.781683 3.515337 5.260718 5.426563 6.739358 26 27 28 29 30 26 C 0.000000 27 C 1.385353 0.000000 28 C 2.410039 1.400827 0.000000 29 C 2.789263 2.426623 1.401104 0.000000 30 C 2.415557 2.789372 2.410030 1.384950 0.000000 31 C 3.716442 2.450362 1.429857 2.452770 3.717760 32 H 12.505938 13.753169 13.966727 12.959622 11.632205 33 H 9.551587 10.902407 11.457732 10.760921 9.391013 34 H 8.944476 10.223462 10.598342 9.767498 8.422341 35 H 11.125850 12.143801 12.049061 10.910853 9.772067 36 H 6.254309 7.323209 7.309642 6.214992 4.917959 37 H 2.889717 4.222663 5.269316 5.303586 4.313181 38 H 1.084932 2.130056 3.386025 3.874073 3.406158 39 H 2.148331 1.084519 2.156577 3.408229 3.873871 40 H 3.873896 3.408207 2.156771 1.084652 2.148158 41 H 3.393874 3.873538 3.397219 2.147749 1.084250 42 H 8.328141 9.476365 9.586044 8.566116 7.281307 43 H 7.747905 8.997101 9.355878 8.544760 7.220765 31 32 33 34 35 31 C 0.000000 32 H 15.324993 0.000000 33 H 12.876590 4.161859 0.000000 34 H 11.984513 5.187918 3.807356 0.000000 35 H 13.251414 6.130876 7.322829 4.266275 0.000000 36 H 8.625652 6.780860 5.437531 4.511866 5.821715 37 H 6.601526 10.717185 7.270709 6.971824 10.036559 38 H 4.578521 12.510273 9.282462 8.862644 11.412437 39 H 2.670354 14.642146 11.623291 11.040209 13.113621 40 H 2.673941 13.297745 11.387889 10.282150 11.025430 41 H 4.597560 10.877685 8.955671 7.865793 8.907934 42 H 10.907899 4.578252 3.834467 4.521808 6.147430 43 H 10.729614 5.130885 2.770832 4.498245 7.246570 36 37 38 39 40 36 H 0.000000 37 H 5.544300 0.000000 38 H 6.611384 2.220554 0.000000 39 H 8.325804 4.668084 2.454025 0.000000 40 H 6.536606 6.328428 4.958669 4.302122 0.000000 41 H 4.104513 4.793313 4.298823 4.958051 2.482162 42 H 2.680577 7.107090 8.499308 10.409652 8.902962 43 H 3.325554 6.094281 7.706826 9.819335 9.075888 41 42 43 41 H 0.000000 42 H 6.539818 0.000000 43 H 6.705099 1.783472 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): 0.3176540 0.0584409 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 2805.3786470512 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001229 -0.000769 0.000483 Rot= 1.000000 0.000014 -0.000004 -0.000046 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2895 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910870 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000005315 -0.000003357 -0.000014459 2 9 -0.000001121 0.000005750 0.000007220 3 9 0.000002104 0.000009266 0.000008552 4 8 0.000019598 0.000017539 -0.000015472 5 1 -0.000020161 -0.000003196 0.000006649 6 7 0.000004179 0.000006020 0.000011010 7 7 0.000000706 0.000002245 0.000005429 8 7 -0.000002614 0.000010430 0.000007692 9 7 -0.000007068 -0.000002875 0.000002486 10 7 -0.000000131 -0.000001232 -0.000004780 11 6 -0.000006895 -0.000015066 -0.000001691 12 6 -0.000000572 -0.000003660 -0.000013922 13 6 0.000009511 0.000007688 -0.000011383 14 6 0.000015774 -0.000034238 0.000008581 15 6 -0.000012870 0.000022865 -0.000014200 16 6 -0.000006782 -0.000013600 0.000009917 17 6 0.000002588 -0.000004158 -0.000003058 18 6 0.000000934 0.000002689 0.000001556 19 6 -0.000002140 -0.000005467 -0.000004599 20 6 -0.000006414 -0.000007349 -0.000004836 21 6 -0.000006512 0.000017060 0.000008868 22 6 -0.000001220 0.000001331 -0.000001705 23 6 -0.000001206 0.000001550 0.000023681 24 6 0.000003391 -0.000004207 -0.000017000 25 6 0.000002912 -0.000007019 0.000000219 26 6 -0.000005339 0.000006287 0.000012585 27 6 0.000005334 -0.000007785 -0.000013561 28 6 -0.000004225 0.000008409 0.000007164 29 6 0.000003530 -0.000009786 -0.000008506 30 6 0.000000673 0.000013402 0.000008740 31 6 0.000005363 -0.000001036 0.000003833 32 1 -0.000001148 0.000001047 0.000000772 33 1 -0.000000080 -0.000002624 -0.000005323 34 1 0.000004912 -0.000001016 -0.000002670 35 1 0.000000294 0.000001980 -0.000000779 36 1 0.000001916 -0.000003054 -0.000001519 37 1 0.000002222 0.000001803 0.000000707 38 1 -0.000000292 -0.000001438 -0.000000372 39 1 0.000000850 -0.000000941 0.000002287 40 1 0.000000035 0.000002383 0.000000986 41 1 0.000000372 -0.000001544 0.000000304 42 1 -0.000003545 -0.000001613 0.000001165 43 1 -0.000002177 -0.000003484 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034238 RMS 0.000008208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020077 RMS 0.000004154 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= -3.72D-08 DEPred=-3.22D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.93D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00242 0.00853 0.00951 0.01195 Eigenvalues --- 0.01244 0.01499 0.01562 0.01719 0.01759 Eigenvalues --- 0.01796 0.01836 0.01996 0.02031 0.02071 Eigenvalues --- 0.02075 0.02087 0.02138 0.02144 0.02178 Eigenvalues --- 0.02181 0.02192 0.02208 0.02215 0.02238 Eigenvalues --- 0.02269 0.02289 0.02332 0.02356 0.02424 Eigenvalues --- 0.02512 0.02526 0.02533 0.03414 0.04501 Eigenvalues --- 0.05514 0.06283 0.06655 0.06956 0.07719 Eigenvalues --- 0.08032 0.08268 0.09531 0.12709 0.13197 Eigenvalues --- 0.15673 0.15957 0.15981 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16028 0.16057 0.16118 Eigenvalues --- 0.16463 0.17407 0.20698 0.22039 0.22138 Eigenvalues --- 0.22747 0.23024 0.23527 0.23618 0.23747 Eigenvalues --- 0.23894 0.24064 0.24565 0.24949 0.24972 Eigenvalues --- 0.25008 0.25046 0.25303 0.25811 0.25878 Eigenvalues --- 0.27894 0.28077 0.30639 0.33416 0.34315 Eigenvalues --- 0.34599 0.34886 0.34955 0.35249 0.35321 Eigenvalues --- 0.35370 0.35389 0.35456 0.35521 0.35729 Eigenvalues --- 0.35836 0.35868 0.36354 0.36965 0.39138 Eigenvalues --- 0.40635 0.41249 0.41291 0.41864 0.42470 Eigenvalues --- 0.43684 0.43938 0.44665 0.45540 0.46119 Eigenvalues --- 0.46567 0.46709 0.47027 0.47531 0.48725 Eigenvalues --- 0.49330 0.50404 0.51690 0.52401 0.53675 Eigenvalues --- 0.54114 0.54272 0.55374 0.56594 0.58491 Eigenvalues --- 0.60907 0.69955 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.99517552D-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: 1.87695 -0.87695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099308 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34922 0.00000 -0.00008 0.00003 -0.00005 3.34917 R2 3.19811 0.00002 -0.00002 0.00005 0.00003 3.19813 R3 2.53568 -0.00001 0.00002 -0.00002 0.00001 2.53569 R4 2.57556 0.00001 -0.00006 0.00002 -0.00004 2.57551 R5 1.82569 0.00002 0.00002 0.00001 0.00003 1.82573 R6 2.66151 -0.00001 -0.00010 -0.00000 -0.00010 2.66141 R7 2.56730 -0.00001 -0.00001 -0.00001 -0.00002 2.56728 R8 2.49099 -0.00001 0.00002 -0.00001 0.00001 2.49101 R9 2.55155 -0.00001 -0.00001 0.00000 -0.00001 2.55154 R10 2.49371 0.00000 0.00001 0.00001 0.00001 2.49373 R11 2.54626 0.00001 -0.00003 0.00002 -0.00001 2.54625 R12 2.71970 -0.00001 0.00002 -0.00001 0.00001 2.71971 R13 2.52900 -0.00000 -0.00001 -0.00000 -0.00001 2.52900 R14 2.53656 -0.00000 0.00002 0.00000 0.00002 2.53658 R15 2.19547 -0.00000 -0.00000 -0.00000 -0.00000 2.19547 R16 2.04370 -0.00000 0.00001 -0.00000 0.00000 2.04370 R17 2.04155 -0.00000 0.00001 -0.00000 0.00000 2.04156 R18 2.92183 0.00000 -0.00001 0.00001 -0.00000 2.92182 R19 2.05650 -0.00000 0.00001 -0.00001 -0.00000 2.05650 R20 2.06601 0.00000 0.00001 -0.00000 0.00001 2.06601 R21 2.96271 0.00002 0.00010 0.00003 0.00013 2.96284 R22 2.78678 0.00001 -0.00006 0.00003 -0.00004 2.78675 R23 2.64206 -0.00000 0.00002 -0.00001 0.00001 2.64207 R24 2.63678 -0.00000 -0.00001 -0.00000 -0.00001 2.63676 R25 2.62105 0.00000 -0.00001 0.00000 -0.00001 2.62104 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.64221 0.00000 -0.00001 0.00001 0.00000 2.64222 R28 2.59844 -0.00001 -0.00002 -0.00001 -0.00003 2.59841 R29 2.05780 0.00000 0.00000 -0.00000 0.00000 2.05780 R30 2.57845 -0.00000 0.00002 -0.00001 0.00001 2.57845 R31 2.61817 0.00000 0.00003 0.00001 0.00003 2.61821 R32 2.05045 -0.00000 0.00001 -0.00001 0.00000 2.05045 R33 2.64035 -0.00001 0.00000 -0.00002 -0.00001 2.64033 R34 2.04351 -0.00000 0.00001 -0.00001 0.00000 2.04351 R35 2.78008 0.00001 -0.00001 0.00002 0.00001 2.78008 R36 2.64718 0.00000 -0.00000 0.00001 0.00000 2.64718 R37 2.64799 0.00001 -0.00002 0.00001 -0.00000 2.64799 R38 2.61794 -0.00001 0.00001 -0.00001 -0.00001 2.61793 R39 2.05022 0.00000 0.00001 -0.00000 0.00000 2.05023 R40 2.64718 0.00000 -0.00001 0.00001 -0.00000 2.64718 R41 2.04944 0.00000 0.00001 0.00000 0.00001 2.04945 R42 2.64770 0.00000 -0.00001 0.00000 -0.00001 2.64770 R43 2.70204 -0.00000 0.00002 -0.00001 0.00001 2.70205 R44 2.61718 -0.00001 0.00002 -0.00001 0.00001 2.61718 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04894 A1 1.55437 -0.00000 0.00002 -0.00000 0.00002 1.55438 A2 1.89942 -0.00000 0.00004 -0.00002 0.00002 1.89944 A3 1.78669 0.00000 -0.00002 0.00001 -0.00000 1.78669 A4 1.78452 -0.00000 -0.00002 0.00003 0.00000 1.78452 A5 1.91569 -0.00000 0.00003 -0.00003 -0.00000 1.91569 A6 2.10944 -0.00000 0.00002 0.00001 0.00003 2.10946 A7 2.25713 0.00000 -0.00005 0.00002 -0.00003 2.25711 A8 1.95898 0.00000 -0.00001 0.00001 0.00001 1.95899 A9 2.01206 0.00000 0.00002 -0.00002 0.00000 2.01206 A10 2.15055 -0.00000 -0.00002 0.00002 -0.00000 2.15055 A11 2.12056 -0.00000 -0.00000 0.00000 0.00000 2.12056 A12 1.92578 0.00000 -0.00001 0.00001 0.00000 1.92579 A13 2.21604 -0.00001 -0.00001 -0.00002 -0.00003 2.21602 A14 2.14136 0.00001 0.00001 0.00001 0.00002 2.14138 A15 1.95958 0.00000 -0.00001 0.00002 0.00001 1.95959 A16 1.87677 0.00000 -0.00001 0.00003 0.00002 1.87679 A17 1.91101 -0.00000 -0.00004 -0.00000 -0.00004 1.91097 A18 1.91999 -0.00000 0.00002 -0.00001 0.00001 1.92000 A19 1.88225 -0.00000 0.00004 -0.00005 -0.00001 1.88224 A20 1.91422 0.00000 0.00000 0.00001 0.00001 1.91423 A21 1.83799 -0.00000 0.00007 -0.00002 0.00005 1.83805 A22 1.94829 -0.00000 0.00005 -0.00007 -0.00002 1.94827 A23 1.95705 0.00001 0.00008 0.00000 0.00009 1.95714 A24 1.92994 0.00000 -0.00006 0.00004 -0.00002 1.92992 A25 1.95122 0.00000 0.00002 0.00005 0.00007 1.95129 A26 1.84170 -0.00001 -0.00016 -0.00000 -0.00016 1.84154 A27 2.09266 -0.00002 0.00001 -0.00007 -0.00006 2.09260 A28 2.11981 0.00001 -0.00003 0.00005 0.00002 2.11983 A29 2.06896 0.00001 0.00002 0.00003 0.00004 2.06900 A30 2.08113 -0.00001 -0.00001 -0.00001 -0.00002 2.08111 A31 2.13381 0.00000 0.00005 -0.00003 0.00002 2.13383 A32 2.06596 0.00000 -0.00004 0.00003 -0.00001 2.06595 A33 2.06794 0.00000 -0.00000 0.00001 0.00000 2.06794 A34 2.09066 -0.00000 0.00000 -0.00001 -0.00001 2.09065 A35 2.12265 0.00000 0.00000 -0.00000 0.00000 2.12265 A36 2.05390 0.00000 -0.00001 -0.00001 -0.00002 2.05389 A37 2.07439 0.00000 0.00001 0.00001 0.00002 2.07440 A38 2.15240 -0.00000 -0.00000 -0.00001 -0.00001 2.15239 A39 2.12358 0.00000 0.00003 0.00002 0.00005 2.12363 A40 2.06426 0.00001 0.00001 0.00003 0.00004 2.06430 A41 2.10741 -0.00000 0.00003 -0.00000 0.00003 2.10743 A42 2.11059 -0.00000 -0.00004 -0.00002 -0.00006 2.11053 A43 2.23081 -0.00000 0.00003 -0.00001 0.00001 2.23083 A44 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 A45 2.00860 0.00000 -0.00003 0.00002 -0.00002 2.00859 A46 1.96583 -0.00000 0.00001 -0.00001 -0.00000 1.96583 A47 2.18991 0.00000 -0.00000 0.00000 0.00000 2.18991 A48 2.12626 -0.00000 -0.00001 0.00001 0.00000 2.12627 A49 1.94567 -0.00000 -0.00001 -0.00001 -0.00002 1.94565 A50 2.10108 0.00000 -0.00004 0.00002 -0.00002 2.10106 A51 2.23639 0.00000 0.00005 -0.00000 0.00004 2.23643 A52 1.99986 0.00001 -0.00002 0.00001 -0.00000 1.99986 A53 2.09334 -0.00000 -0.00002 0.00000 -0.00002 2.09332 A54 2.18992 -0.00000 0.00004 -0.00001 0.00003 2.18995 A55 2.12395 0.00000 -0.00000 0.00001 0.00001 2.12396 A56 2.08060 0.00000 0.00000 -0.00000 0.00000 2.08060 A57 2.07863 -0.00000 -0.00000 -0.00001 -0.00002 2.07862 A58 2.10632 0.00000 -0.00000 0.00001 0.00001 2.10633 A59 2.10616 -0.00000 0.00001 -0.00001 0.00000 2.10616 A60 2.07068 -0.00000 -0.00001 -0.00001 -0.00001 2.07067 A61 2.09027 0.00000 0.00000 0.00000 0.00000 2.09028 A62 2.10113 0.00000 -0.00000 0.00000 0.00000 2.10114 A63 2.09178 -0.00000 0.00000 -0.00001 -0.00001 2.09177 A64 2.09451 -0.00000 0.00000 -0.00001 -0.00001 2.09450 A65 2.09281 0.00000 0.00000 0.00000 0.00001 2.09281 A66 2.09587 0.00000 -0.00000 0.00001 0.00000 2.09587 A67 2.09041 0.00000 -0.00000 0.00001 0.00001 2.09042 A68 2.09151 -0.00000 0.00000 -0.00001 -0.00001 2.09150 A69 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A70 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A71 2.07583 -0.00000 0.00001 -0.00001 -0.00000 2.07583 A72 2.10114 0.00000 -0.00001 0.00001 -0.00000 2.10114 A73 3.14044 0.00000 0.00002 0.00000 0.00003 3.14046 A74 3.14146 -0.00000 -0.00002 0.00007 0.00005 3.14151 D1 -0.00447 -0.00000 0.00006 -0.00006 -0.00000 -0.00448 D2 3.08545 -0.00000 0.00013 -0.00010 0.00003 3.08548 D3 -0.00203 0.00000 -0.00004 0.00007 0.00003 -0.00200 D4 3.13012 0.00000 0.00011 0.00004 0.00015 3.13027 D5 -2.87932 -0.00000 0.00017 -0.00022 -0.00004 -2.87937 D6 -0.78430 -0.00000 0.00017 -0.00022 -0.00005 -0.78435 D7 1.27809 -0.00001 0.00006 -0.00027 -0.00021 1.27787 D8 0.00281 0.00000 -0.00004 0.00013 0.00009 0.00290 D9 3.13739 0.00000 -0.00002 0.00003 0.00001 3.13740 D10 -0.00572 -0.00000 0.00004 -0.00013 -0.00009 -0.00581 D11 3.13528 -0.00000 0.00000 -0.00003 -0.00002 3.13526 D12 -0.00474 0.00000 0.00000 -0.00001 -0.00000 -0.00475 D13 -3.10432 0.00000 0.00006 -0.00001 0.00005 -3.10427 D14 0.00118 -0.00000 0.00002 -0.00008 -0.00005 0.00112 D15 -3.13353 0.00000 0.00000 0.00002 0.00003 -3.13351 D16 0.00696 0.00000 -0.00003 0.00009 0.00006 0.00702 D17 -3.13408 0.00000 0.00001 -0.00001 -0.00000 -3.13408 D18 3.10192 0.00000 -0.00009 0.00010 0.00000 3.10192 D19 -0.03911 0.00000 -0.00006 -0.00000 -0.00006 -0.03917 D20 1.78393 0.00000 -0.00012 0.00001 -0.00011 1.78382 D21 -0.33038 0.00000 -0.00013 -0.00001 -0.00014 -0.33052 D22 -2.40914 -0.00000 -0.00010 -0.00004 -0.00014 -2.40928 D23 -1.30653 0.00000 -0.00005 0.00001 -0.00004 -1.30658 D24 2.86234 0.00000 -0.00006 -0.00002 -0.00007 2.86227 D25 0.78358 -0.00000 -0.00003 -0.00004 -0.00007 0.78351 D26 0.00999 0.00000 -0.00007 0.00004 -0.00003 0.00996 D27 -3.08209 0.00000 -0.00013 0.00007 -0.00006 -3.08215 D28 -0.01181 0.00000 0.00004 0.00001 0.00005 -0.01176 D29 3.14115 -0.00000 -0.00000 -0.00002 -0.00003 3.14113 D30 1.14450 -0.00001 0.00010 -0.00035 -0.00025 1.14426 D31 -0.96260 -0.00000 0.00003 -0.00027 -0.00024 -0.96284 D32 -3.00913 0.00000 0.00026 -0.00033 -0.00007 -3.00920 D33 -3.04938 -0.00000 0.00009 -0.00031 -0.00021 -3.04960 D34 1.12669 0.00000 0.00002 -0.00023 -0.00020 1.12649 D35 -0.91983 0.00000 0.00025 -0.00029 -0.00003 -0.91987 D36 -0.96229 -0.00000 0.00013 -0.00033 -0.00020 -0.96249 D37 -3.06940 0.00000 0.00006 -0.00025 -0.00020 -3.06959 D38 1.16726 0.00000 0.00028 -0.00031 -0.00002 1.16724 D39 -0.05373 0.00000 0.00005 0.00009 0.00014 -0.05360 D40 -3.13059 -0.00000 0.00011 -0.00002 0.00008 -3.13051 D41 1.98634 -0.00000 0.00013 0.00004 0.00017 1.98652 D42 -1.09052 -0.00000 0.00019 -0.00007 0.00012 -1.09040 D43 -2.18398 0.00000 0.00002 0.00013 0.00015 -2.18383 D44 1.02234 -0.00000 0.00008 0.00001 0.00009 1.02244 D45 0.09658 0.00000 -0.00050 0.00015 -0.00036 0.09622 D46 -3.02918 0.00000 -0.00033 0.00014 -0.00019 -3.02937 D47 -1.96307 0.00000 -0.00066 0.00013 -0.00053 -1.96360 D48 1.19435 0.00000 -0.00049 0.00013 -0.00036 1.19399 D49 2.22117 -0.00000 -0.00050 0.00006 -0.00044 2.22073 D50 -0.90459 -0.00000 -0.00032 0.00005 -0.00027 -0.90486 D51 -3.10344 0.00000 -0.00001 0.00002 0.00001 -3.10343 D52 -0.03564 -0.00000 0.00000 -0.00008 -0.00007 -0.03571 D53 -0.02470 0.00000 -0.00006 0.00012 0.00006 -0.02464 D54 3.04310 -0.00000 -0.00005 0.00003 -0.00002 3.04308 D55 0.06362 -0.00000 0.00012 -0.00016 -0.00003 0.06359 D56 -3.12396 -0.00000 0.00009 -0.00003 0.00006 -3.12390 D57 -3.01409 -0.00000 0.00018 -0.00026 -0.00008 -3.01418 D58 0.08151 -0.00000 0.00015 -0.00014 0.00001 0.08152 D59 -3.14111 0.00000 -0.00005 0.00005 -0.00001 -3.14111 D60 -0.06661 0.00000 -0.00007 -0.00002 -0.00009 -0.06670 D61 0.07140 0.00000 -0.00007 0.00014 0.00007 0.07147 D62 -3.13729 0.00000 -0.00009 0.00007 -0.00001 -3.13730 D63 -3.10918 -0.00000 0.00010 -0.00015 -0.00005 -3.10923 D64 0.10565 -0.00000 0.00015 -0.00009 0.00006 0.10571 D65 0.10036 -0.00000 0.00012 -0.00008 0.00004 0.10040 D66 -2.96799 -0.00000 0.00017 -0.00002 0.00015 -2.96784 D67 -0.04293 0.00000 -0.00004 0.00008 0.00004 -0.04289 D68 3.02188 0.00000 -0.00009 0.00001 -0.00007 3.02181 D69 3.04696 0.00000 -0.00013 0.00017 0.00004 3.04700 D70 -0.04750 0.00000 -0.00010 0.00004 -0.00006 -0.04756 D71 0.08337 0.00000 0.00017 0.00009 0.00027 0.08364 D72 -3.11435 0.00000 0.00025 0.00005 0.00030 -3.11405 D73 -3.07378 0.00000 0.00000 0.00010 0.00010 -3.07368 D74 0.01168 0.00000 0.00008 0.00006 0.00013 0.01182 D75 0.00830 -0.00000 0.00001 -0.00006 -0.00005 0.00825 D76 3.13779 -0.00000 0.00005 -0.00002 0.00003 3.13782 D77 -3.12294 -0.00000 -0.00015 -0.00003 -0.00018 -3.12313 D78 0.00655 -0.00000 -0.00011 0.00001 -0.00010 0.00645 D79 -3.06026 -0.00000 -0.00101 -0.00022 -0.00123 -3.06150 D80 0.08077 -0.00000 -0.00098 -0.00023 -0.00121 0.07957 D81 0.09403 -0.00001 -0.00106 -0.00026 -0.00132 0.09271 D82 -3.04812 -0.00001 -0.00103 -0.00027 -0.00130 -3.04942 D83 -3.13863 -0.00000 -0.00002 -0.00001 -0.00002 -3.13865 D84 0.01036 -0.00000 -0.00011 -0.00002 -0.00012 0.01023 D85 0.00352 -0.00000 -0.00005 -0.00000 -0.00005 0.00347 D86 -3.13068 -0.00000 -0.00014 -0.00001 -0.00015 -3.13083 D87 3.13895 0.00000 0.00001 0.00000 0.00002 3.13897 D88 -0.00168 -0.00000 0.00001 0.00000 0.00002 -0.00166 D89 -0.00318 0.00000 0.00004 -0.00000 0.00004 -0.00314 D90 3.13937 0.00000 0.00004 -0.00000 0.00004 3.13941 D91 -0.00133 0.00000 0.00002 0.00000 0.00002 -0.00131 D92 -3.14033 -0.00000 -0.00001 -0.00000 -0.00002 -3.14034 D93 3.13302 0.00000 0.00010 0.00002 0.00012 3.13314 D94 -0.00598 0.00000 0.00007 0.00001 0.00008 -0.00590 D95 -0.00124 0.00000 0.00002 -0.00000 0.00001 -0.00123 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00001 3.14159 D97 3.13777 0.00000 0.00005 0.00000 0.00005 3.13782 D98 -0.00258 0.00000 0.00003 0.00000 0.00003 -0.00255 D99 0.00157 -0.00000 -0.00002 0.00000 -0.00002 0.00155 D100 -3.14082 -0.00000 -0.00001 0.00000 -0.00001 -3.14083 D101 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D102 -0.00047 -0.00000 0.00000 0.00000 0.00001 -0.00046 D103 0.00066 -0.00000 -0.00001 -0.00000 -0.00001 0.00065 D104 3.14128 0.00000 -0.00001 0.00000 -0.00001 3.14127 D105 -3.14012 -0.00000 -0.00002 -0.00000 -0.00002 -3.14014 D106 0.00049 -0.00000 -0.00002 0.00000 -0.00002 0.00048 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005829 0.000006 NO RMS Displacement 0.000993 0.000004 NO Predicted change in Energy=-1.997601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189435 5.345762 7.723334 2 9 0 -0.335987 7.414511 1.484334 3 9 0 2.979558 10.159726 4.813217 4 8 0 2.743951 5.924355 5.047830 5 1 0 1.795261 5.745741 5.009111 6 7 0 5.129531 6.100246 1.596768 7 7 0 4.904943 8.156135 2.513968 8 7 0 4.749918 7.197095 3.451673 9 7 0 1.894520 7.715061 8.751476 10 7 0 -0.118757 9.171519 15.934288 11 6 0 5.130478 7.447723 1.423696 12 6 0 4.881868 5.981307 2.886002 13 6 0 4.434733 7.540054 4.813421 14 6 0 2.941032 7.315554 5.143689 15 6 0 2.030164 8.098999 4.136343 16 6 0 1.211026 7.397372 3.246695 17 6 0 0.445141 8.103073 2.330637 18 6 0 0.411231 9.500854 2.325924 19 6 0 1.257657 10.163197 3.183566 20 6 0 2.069931 9.491053 4.049698 21 6 0 2.591089 7.835672 6.478496 22 6 0 2.218526 7.113579 7.600715 23 6 0 1.741744 5.493717 9.348704 24 6 0 1.635917 6.833644 9.730247 25 6 0 1.262022 7.312908 11.069953 26 6 0 1.076684 6.430556 12.142063 27 6 0 0.721232 6.904482 13.394357 28 6 0 0.546280 8.280009 13.593433 29 6 0 0.732177 9.171338 12.528513 30 6 0 1.087101 8.687179 11.280429 31 6 0 0.179410 8.772551 14.884679 32 1 0 5.308502 7.922202 0.468304 33 1 0 4.789390 5.063178 3.447816 34 1 0 1.201531 6.314877 3.200262 35 1 0 -0.324143 10.006579 1.702015 36 1 0 2.609881 8.912589 6.609762 37 1 0 1.567521 4.612259 9.950416 38 1 0 1.215168 5.362600 12.010260 39 1 0 0.580115 6.217132 14.221294 40 1 0 0.596670 10.235916 12.685950 41 1 0 1.233207 9.367967 10.449298 42 1 0 4.694356 8.587185 4.956263 43 1 0 5.024987 6.918542 5.492096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041491 0.000000 3 F 5.680433 5.441553 0.000000 4 O 2.792951 4.940150 4.248402 0.000000 5 H 2.771707 4.444217 4.574297 0.966133 0.000000 6 N 6.837268 5.622439 5.607790 4.199020 4.784048 7 N 6.512271 5.392355 3.606664 4.008889 4.658955 8 N 5.313248 5.457482 3.710142 2.862079 3.641709 9 N 2.599544 7.607683 4.760627 4.200613 4.230055 10 N 9.347937 14.558003 11.586817 11.715551 11.608571 11 C 7.263154 5.466902 4.844613 4.598969 5.184170 12 C 5.572513 5.589701 4.979169 3.040960 3.753695 13 C 4.280639 5.818792 2.996700 2.350357 3.197603 14 C 3.331598 4.913199 2.863566 1.408356 1.948132 15 C 4.524620 3.619440 2.367720 2.463611 2.520859 16 C 5.020626 2.345092 3.634872 2.786346 2.485021 17 C 6.302896 1.341829 4.100768 4.173066 3.814979 18 C 7.039804 2.370535 3.635525 5.063764 4.818290 19 C 6.684712 3.603105 2.370805 4.863366 4.809943 20 C 5.540155 4.084306 1.362904 3.764560 3.875988 21 C 2.812578 5.804033 2.885358 2.392343 2.675863 22 C 1.772303 6.635225 4.198610 2.864881 2.960835 23 C 1.692379 8.357915 6.623780 4.437047 4.347234 24 C 2.558881 8.498287 6.086491 4.896894 4.847478 25 C 3.991192 9.718438 7.085269 6.355325 6.282846 26 C 4.684033 10.795879 8.440357 7.305078 7.201689 27 C 6.061826 11.967727 9.451593 8.643874 8.532794 28 C 6.765192 12.172008 9.303031 9.132699 9.037314 29 C 6.312557 11.233935 8.096507 8.399449 8.331042 30 C 5.003312 9.980398 6.897436 7.015956 6.962972 31 C 8.189502 13.478841 10.545114 10.557115 10.454635 32 H 8.306749 5.757631 5.413757 5.616082 6.139933 33 H 5.011953 5.971057 5.578047 2.735963 3.445046 34 H 4.730044 2.552952 4.532755 2.438252 1.987050 35 H 8.018576 2.601220 4.540646 6.105099 5.795128 36 H 3.760195 6.098556 2.218014 3.374485 3.640689 37 H 2.425840 9.118690 7.691492 5.209696 5.074755 38 H 4.396273 10.835661 8.827396 7.150397 7.035580 39 H 6.750754 12.825876 10.479183 9.429758 9.303929 40 H 7.146892 11.589062 8.225806 9.030019 8.973970 41 H 4.952109 9.308542 5.953321 6.581540 6.559883 42 H 4.943494 6.223648 2.331068 3.301989 4.059723 43 H 3.936041 6.711794 3.892291 2.527629 3.469851 6 7 8 9 10 6 N 0.000000 7 N 2.262383 0.000000 8 N 2.188117 1.350215 0.000000 9 N 8.016407 6.940007 6.042309 0.000000 10 N 15.573752 14.365708 13.543192 7.600484 0.000000 11 C 1.358547 1.319624 2.078540 8.014939 15.526855 12 C 1.318184 2.206540 1.347418 6.806904 14.333230 13 C 3.592026 2.426548 1.439208 4.689518 12.127227 14 C 4.341331 3.388060 2.479722 3.777687 11.368551 15 C 4.477782 3.301472 2.946059 4.633062 12.039920 16 C 4.445164 3.841566 3.550476 5.556141 12.879866 17 C 5.147174 4.463884 4.539672 6.593817 13.657192 18 C 5.861584 4.694366 5.039724 6.832051 13.622663 19 C 5.832402 4.216556 4.589719 6.115601 12.863081 20 C 5.184168 3.489665 3.578017 5.029078 12.088670 21 C 5.769460 4.601532 3.772265 2.380376 9.926720 22 C 6.748939 5.846260 4.861015 1.338287 8.896429 23 C 8.481598 7.987986 6.835612 2.305297 7.769016 24 C 8.882381 8.031824 7.017805 1.342298 6.858183 25 C 10.303855 9.337386 8.379560 2.436620 5.387276 26 C 11.302121 10.503971 9.465893 3.716839 4.829382 27 C 12.619945 11.724032 10.731864 4.856953 3.506606 28 C 13.026033 11.906630 11.031708 5.057813 2.591653 29 C 12.176674 10.896500 10.120717 4.211626 3.510469 30 C 10.807718 9.576469 8.770747 2.827109 4.831882 31 C 14.429605 13.256889 12.413107 6.455700 1.161791 32 H 2.150578 2.098172 3.120622 8.961535 16.438145 33 H 2.148857 3.232926 2.134286 6.598603 14.031406 34 H 4.248111 4.192433 3.665047 5.766864 13.117126 35 H 6.709179 5.605956 6.058101 7.737468 14.258230 36 H 6.275988 4.755530 4.182847 2.555924 9.719017 37 H 9.202471 8.888093 7.683925 3.342420 7.709546 38 H 11.149313 10.563988 9.439770 4.076183 5.628962 39 H 13.419743 12.630334 11.590182 5.821543 3.485854 40 H 12.673617 11.240814 10.571460 4.849661 3.492346 41 H 10.209145 8.827211 8.126912 2.460088 5.652567 42 H 4.202434 2.488966 2.049202 4.796178 12.001023 43 H 3.981723 3.227273 2.077639 4.588881 11.856365 11 12 13 14 15 11 C 0.000000 12 C 2.085790 0.000000 13 C 3.461621 2.518843 0.000000 14 C 4.318506 3.262547 1.546162 0.000000 15 C 4.170679 3.765659 2.559844 1.567869 0.000000 16 C 4.322958 3.951003 3.587098 2.568697 1.398121 17 C 4.817096 4.949230 4.732658 3.842255 2.402684 18 C 5.225003 5.717298 5.120639 4.372097 2.804239 19 C 5.046750 5.541809 4.430701 3.845114 2.401137 20 C 4.520845 4.645374 3.159424 2.586200 1.395314 21 C 5.670097 4.646757 2.501777 1.474684 2.422738 22 C 6.837154 5.532084 3.586427 2.569005 3.606717 23 C 8.837840 7.201711 5.657604 4.737039 5.834329 24 C 9.032598 7.622753 5.701540 4.792919 5.748766 25 C 10.393912 9.047293 7.018681 6.159520 7.020180 26 C 11.504402 10.017781 8.137351 7.296318 8.233128 27 C 12.768449 11.339695 9.371580 8.553947 9.426081 28 C 13.031120 11.778389 9.631003 8.835338 9.574510 29 C 12.067844 10.971520 8.711639 7.928342 8.559393 30 C 10.725686 9.601480 7.371888 6.555760 7.230027 31 C 14.403691 13.186069 11.002593 10.229188 10.927291 32 H 1.081479 3.129593 4.448544 5.275619 4.922729 33 H 3.146340 1.080346 2.850539 3.371292 4.159761 34 H 4.458268 3.708762 3.815355 2.793587 2.178525 35 H 6.031426 6.686344 6.197700 5.454182 3.886846 36 H 5.949330 5.255543 2.905302 2.193069 2.667546 37 H 9.666410 7.922445 6.571272 5.683218 6.795208 38 H 11.478359 9.852897 8.179328 7.344552 8.375600 39 H 13.638133 12.126398 10.252623 9.443695 10.360999 40 H 12.456637 11.511021 9.163793 8.420822 8.928443 41 H 10.016864 9.054593 6.734549 5.939575 6.488361 42 H 3.737326 3.333428 1.088252 2.174010 2.829931 43 H 4.104027 2.773197 1.093287 2.149855 3.492923 16 17 18 19 20 16 C 0.000000 17 C 1.386995 0.000000 18 C 2.431487 1.398201 0.000000 19 C 2.766938 2.373138 1.375022 0.000000 20 C 2.401257 2.742554 2.392233 1.364459 0.000000 21 C 3.541358 4.677748 4.976793 4.248761 2.985122 22 C 4.478067 5.647806 6.065379 5.452948 4.276001 23 C 6.414054 7.598894 8.194319 7.749020 6.645741 24 C 6.521868 7.601554 7.964789 7.354456 6.286400 25 C 7.823880 8.812905 9.053673 8.385658 7.394661 26 C 8.948763 9.972976 10.306608 9.706700 8.708591 27 C 10.171425 11.131880 11.373103 10.731599 9.789382 28 C 10.405572 11.264640 11.334261 10.602726 9.740176 29 C 9.461945 10.257692 10.212953 9.412117 8.589651 30 C 8.137558 8.991778 9.016764 8.232066 7.341365 31 C 11.764269 12.574688 12.581991 11.832690 11.022120 32 H 4.978375 5.210881 5.470480 5.366940 5.077009 33 H 4.277102 5.418630 6.334026 6.209119 5.231042 34 H 1.083531 2.127444 3.396983 3.848765 3.400552 35 H 3.398638 2.147161 1.088942 2.172927 3.392487 36 H 3.944984 4.863366 4.850917 3.889903 2.679570 37 H 7.268000 8.456155 9.130622 8.757807 7.672908 38 H 8.996688 10.089511 10.562095 10.047789 9.008069 39 H 11.055896 12.040046 12.341442 11.741462 10.788859 40 H 9.875945 10.573764 10.387726 9.525622 8.792620 41 H 7.467345 8.254312 8.165937 7.309162 6.455242 42 H 4.058555 5.018377 5.108682 4.175782 2.920007 43 H 4.451674 5.689721 6.162769 5.481776 4.175007 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800557 2.430379 0.000000 24 C 3.534161 2.225467 1.397204 0.000000 25 C 4.808449 3.604198 2.549958 1.471157 0.000000 26 C 6.028579 4.732248 3.020402 2.508402 1.400827 27 C 7.224446 5.987646 4.404431 3.777217 2.421182 28 C 7.416267 6.330059 5.216348 4.266555 2.795626 29 C 6.468560 5.543176 4.965411 3.756574 2.421135 30 C 5.103490 4.158923 3.789237 2.477873 1.401256 31 C 8.795331 7.743792 6.621077 5.696397 4.225487 32 H 6.596531 7.814928 9.873237 10.022795 11.363987 33 H 4.658784 5.297174 6.655373 7.248991 8.694859 34 H 3.871757 4.586522 6.226514 6.564945 7.932954 35 H 6.002181 7.044805 9.116231 8.852223 9.875730 36 H 1.085051 2.090833 4.465888 3.874021 4.926358 37 H 4.846887 3.493065 1.081378 2.233317 2.939422 38 H 6.213667 4.849407 2.716312 2.745808 2.165659 39 H 8.161777 6.878959 5.061110 4.654493 3.405389 40 H 6.947759 6.183771 5.910741 4.625113 3.405600 41 H 4.467555 3.763980 4.059524 2.664958 2.146930 42 H 2.702906 3.910802 6.130335 5.934634 7.126142 43 H 2.781721 3.515756 5.261487 5.427240 6.740024 26 27 28 29 30 26 C 0.000000 27 C 1.385349 0.000000 28 C 2.410037 1.400826 0.000000 29 C 2.789250 2.426611 1.401100 0.000000 30 C 2.415548 2.789366 2.410034 1.384953 0.000000 31 C 3.716448 2.450370 1.429862 2.452774 3.717769 32 H 12.506396 13.753605 13.966954 12.959619 11.632174 33 H 9.552164 10.902935 11.457990 10.760902 9.390961 34 H 8.943421 10.222421 10.597599 9.767084 8.421995 35 H 11.124067 12.141939 12.047594 10.909926 9.771307 36 H 6.254401 7.323265 7.309601 6.214848 4.917804 37 H 2.889713 4.222703 5.269430 5.303733 4.313318 38 H 1.084933 2.130047 3.386019 3.874062 3.406154 39 H 2.148332 1.084522 2.156575 3.408220 3.873868 40 H 3.873886 3.408198 2.156766 1.084654 2.148161 41 H 3.393867 3.873532 3.397220 2.147749 1.084250 42 H 8.329125 9.477270 9.586533 8.566159 7.281303 43 H 7.749148 8.998236 9.356499 8.544851 7.220792 31 32 33 34 35 31 C 0.000000 32 H 15.325225 0.000000 33 H 12.876847 4.161849 0.000000 34 H 11.983759 5.187900 3.807988 0.000000 35 H 13.249868 6.131342 7.323473 4.266273 0.000000 36 H 8.625604 6.780924 5.437474 4.511790 5.821623 37 H 6.601654 10.717328 7.271009 6.971186 10.035597 38 H 4.578520 12.510943 9.283327 8.861325 11.410344 39 H 2.670358 14.642733 11.624002 11.038969 13.111443 40 H 2.673940 13.297575 11.387679 10.281958 11.024850 41 H 4.597565 10.877431 8.955356 7.865805 8.907757 42 H 10.908370 4.578335 3.834458 4.521808 6.147368 43 H 10.730218 5.130906 2.770733 4.498415 7.246646 36 37 38 39 40 36 H 0.000000 37 H 5.544305 0.000000 38 H 6.611582 2.220388 0.000000 39 H 8.325914 4.668081 2.454014 0.000000 40 H 6.536380 6.328603 4.958660 4.302114 0.000000 41 H 4.104222 4.793476 4.298825 4.958048 2.482161 42 H 2.680482 7.107651 8.500681 10.410808 8.902663 43 H 3.325378 6.095050 7.708576 9.820782 9.075599 41 42 43 41 H 0.000000 42 H 6.539313 0.000000 43 H 6.704561 1.783481 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): 0.3176239 0.0584433 0.0553716 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 2805.3812953629 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001121 -0.000644 0.000381 Rot= 1.000000 0.000011 -0.000004 -0.000042 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2420 2023. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2266 2127. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910872 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000006052 -0.000013217 -0.000010706 2 9 0.000002158 0.000006322 0.000008375 3 9 0.000011948 0.000013498 0.000010584 4 8 0.000001499 -0.000008322 -0.000009850 5 1 -0.000001796 0.000000049 0.000006186 6 7 -0.000010477 -0.000000173 0.000016227 7 7 -0.000002935 0.000006669 -0.000001014 8 7 -0.000011492 0.000006759 0.000009793 9 7 -0.000004432 -0.000003443 0.000001869 10 7 -0.000002930 -0.000000693 -0.000000392 11 6 0.000004821 -0.000004378 0.000002936 12 6 0.000011330 -0.000010550 -0.000018711 13 6 0.000011093 -0.000000023 -0.000009382 14 6 0.000012075 0.000002768 -0.000009332 15 6 -0.000004190 0.000006246 -0.000003378 16 6 -0.000002851 -0.000007056 0.000004788 17 6 -0.000006019 -0.000009001 -0.000006022 18 6 -0.000002769 0.000002175 0.000001747 19 6 0.000008086 0.000004274 -0.000001033 20 6 -0.000025195 -0.000012621 -0.000012405 21 6 -0.000008313 0.000011997 0.000019026 22 6 -0.000001790 0.000010673 -0.000002142 23 6 -0.000001480 0.000001370 0.000017432 24 6 0.000005144 -0.000000763 -0.000016896 25 6 0.000002259 -0.000008946 0.000001741 26 6 -0.000003523 0.000002835 0.000009384 27 6 0.000004272 -0.000010122 -0.000009485 28 6 -0.000006321 0.000008433 0.000010892 29 6 0.000003285 -0.000005365 -0.000010789 30 6 -0.000000125 0.000014889 0.000009454 31 6 0.000010676 -0.000002075 -0.000004488 32 1 -0.000001899 0.000001353 0.000002355 33 1 0.000000016 -0.000000084 -0.000004194 34 1 0.000005206 0.000000389 -0.000001609 35 1 0.000001298 0.000000131 -0.000001508 36 1 0.000000631 -0.000003530 -0.000002606 37 1 0.000001652 0.000002789 0.000000316 38 1 -0.000000368 0.000000637 0.000000671 39 1 0.000001156 -0.000000144 0.000000193 40 1 0.000000383 0.000000804 0.000000318 41 1 0.000000226 -0.000001824 0.000000966 42 1 -0.000003580 -0.000002166 0.000001910 43 1 -0.000002783 -0.000000564 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025195 RMS 0.000007349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021024 RMS 0.000003877 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= -2.67D-08 DEPred=-2.00D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.89D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00127 0.00273 0.00647 0.00949 0.01197 Eigenvalues --- 0.01276 0.01501 0.01566 0.01737 0.01772 Eigenvalues --- 0.01797 0.01841 0.01998 0.02031 0.02072 Eigenvalues --- 0.02074 0.02091 0.02138 0.02143 0.02177 Eigenvalues --- 0.02182 0.02191 0.02205 0.02212 0.02215 Eigenvalues --- 0.02267 0.02286 0.02306 0.02349 0.02427 Eigenvalues --- 0.02508 0.02524 0.02580 0.03413 0.04532 Eigenvalues --- 0.05517 0.06422 0.06806 0.07229 0.07703 Eigenvalues --- 0.08105 0.08299 0.09528 0.12759 0.13545 Eigenvalues --- 0.15689 0.15911 0.15973 0.15987 0.16000 Eigenvalues --- 0.16002 0.16002 0.16007 0.16089 0.16134 Eigenvalues --- 0.16508 0.17421 0.20551 0.22038 0.22309 Eigenvalues --- 0.22934 0.23158 0.23512 0.23604 0.23839 Eigenvalues --- 0.23917 0.23977 0.24751 0.24915 0.24967 Eigenvalues --- 0.25028 0.25053 0.25289 0.25871 0.25900 Eigenvalues --- 0.27922 0.28376 0.30716 0.33353 0.34307 Eigenvalues --- 0.34604 0.34694 0.34951 0.35209 0.35326 Eigenvalues --- 0.35369 0.35399 0.35460 0.35530 0.35708 Eigenvalues --- 0.35831 0.35869 0.36386 0.36899 0.39034 Eigenvalues --- 0.40539 0.41102 0.41696 0.42347 0.42476 Eigenvalues --- 0.43804 0.44244 0.44617 0.45540 0.46321 Eigenvalues --- 0.46587 0.46723 0.46864 0.47862 0.48727 Eigenvalues --- 0.49501 0.50524 0.51687 0.52393 0.53787 Eigenvalues --- 0.54021 0.54482 0.55419 0.56887 0.60077 Eigenvalues --- 0.61647 0.70693 1.26889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.25441802D-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: 1.27094 0.22653 -0.49746 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072249 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34917 0.00001 -0.00006 0.00004 -0.00002 3.34915 R2 3.19813 0.00001 -0.00000 0.00004 0.00003 3.19817 R3 2.53569 -0.00001 0.00001 -0.00002 -0.00000 2.53569 R4 2.57551 0.00002 -0.00005 0.00003 -0.00001 2.57550 R5 1.82573 0.00000 0.00002 0.00001 0.00003 1.82576 R6 2.66141 0.00001 -0.00009 0.00001 -0.00007 2.66133 R7 2.56728 -0.00000 -0.00001 -0.00000 -0.00002 2.56727 R8 2.49101 -0.00002 0.00002 -0.00002 -0.00000 2.49100 R9 2.55154 -0.00000 -0.00001 0.00001 -0.00001 2.55153 R10 2.49373 -0.00000 0.00001 -0.00000 0.00001 2.49373 R11 2.54625 0.00001 -0.00002 0.00002 0.00000 2.54626 R12 2.71971 -0.00001 0.00001 -0.00002 -0.00000 2.71970 R13 2.52900 -0.00000 -0.00001 -0.00000 -0.00001 2.52899 R14 2.53658 -0.00001 0.00002 -0.00001 0.00001 2.53658 R15 2.19547 0.00000 -0.00000 0.00000 -0.00000 2.19546 R16 2.04370 -0.00000 0.00000 -0.00000 0.00000 2.04370 R17 2.04156 -0.00000 0.00001 -0.00000 0.00000 2.04156 R18 2.92182 -0.00000 -0.00001 0.00000 -0.00001 2.92182 R19 2.05650 -0.00000 0.00001 -0.00001 -0.00000 2.05650 R20 2.06601 -0.00000 0.00001 -0.00000 0.00001 2.06602 R21 2.96284 0.00001 0.00009 0.00001 0.00010 2.96295 R22 2.78675 0.00001 -0.00005 0.00004 -0.00001 2.78674 R23 2.64207 -0.00000 0.00001 -0.00001 0.00001 2.64207 R24 2.63676 0.00000 -0.00001 -0.00001 -0.00002 2.63675 R25 2.62104 0.00000 -0.00001 0.00001 -0.00000 2.62104 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.64222 0.00001 -0.00001 0.00001 0.00000 2.64222 R28 2.59841 0.00000 -0.00002 0.00000 -0.00002 2.59840 R29 2.05780 -0.00000 0.00000 -0.00000 0.00000 2.05780 R30 2.57845 -0.00000 0.00001 -0.00001 0.00000 2.57846 R31 2.61821 -0.00000 0.00002 -0.00000 0.00002 2.61823 R32 2.05045 -0.00000 0.00001 -0.00001 -0.00000 2.05045 R33 2.64033 -0.00000 -0.00000 -0.00001 -0.00001 2.64032 R34 2.04351 -0.00000 0.00001 -0.00001 -0.00000 2.04351 R35 2.78008 0.00001 -0.00001 0.00001 0.00001 2.78009 R36 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R37 2.64799 0.00001 -0.00001 0.00001 0.00000 2.64799 R38 2.61793 -0.00001 0.00000 -0.00001 -0.00001 2.61792 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64718 0.00001 -0.00001 0.00001 0.00000 2.64718 R41 2.04945 -0.00000 0.00000 0.00000 0.00001 2.04946 R42 2.64770 0.00000 -0.00001 0.00000 -0.00000 2.64769 R43 2.70205 -0.00001 0.00002 -0.00001 0.00000 2.70205 R44 2.61718 -0.00001 0.00001 -0.00001 -0.00000 2.61718 R45 2.04970 0.00000 0.00000 0.00000 0.00001 2.04971 R46 2.04894 -0.00000 0.00000 -0.00000 0.00000 2.04894 A1 1.55438 -0.00000 0.00001 -0.00001 0.00001 1.55439 A2 1.89944 -0.00000 0.00003 -0.00003 0.00000 1.89945 A3 1.78669 0.00000 -0.00001 0.00002 0.00001 1.78670 A4 1.78452 -0.00001 -0.00001 0.00001 -0.00000 1.78452 A5 1.91569 0.00000 0.00001 -0.00001 0.00000 1.91569 A6 2.10946 -0.00001 0.00002 -0.00001 0.00001 2.10947 A7 2.25711 0.00001 -0.00004 0.00003 -0.00001 2.25710 A8 1.95899 0.00000 -0.00000 0.00001 0.00001 1.95900 A9 2.01206 0.00000 0.00001 -0.00001 -0.00000 2.01206 A10 2.15055 0.00000 -0.00001 0.00002 0.00001 2.15055 A11 2.12056 -0.00000 -0.00000 -0.00000 -0.00000 2.12055 A12 1.92579 -0.00000 -0.00000 -0.00001 -0.00001 1.92578 A13 2.21602 -0.00000 -0.00001 -0.00001 -0.00002 2.21599 A14 2.14138 0.00000 0.00001 0.00002 0.00003 2.14141 A15 1.95959 -0.00000 0.00000 0.00000 0.00001 1.95960 A16 1.87679 0.00000 -0.00000 0.00001 0.00001 1.87680 A17 1.91097 0.00000 -0.00003 0.00002 -0.00002 1.91096 A18 1.92000 -0.00000 0.00001 -0.00003 -0.00001 1.91998 A19 1.88224 -0.00000 0.00002 -0.00002 0.00000 1.88224 A20 1.91423 0.00000 0.00000 0.00001 0.00002 1.91424 A21 1.83805 -0.00000 0.00006 -0.00003 0.00002 1.83807 A22 1.94827 -0.00000 0.00002 -0.00004 -0.00002 1.94825 A23 1.95714 0.00000 0.00007 0.00001 0.00008 1.95721 A24 1.92992 0.00000 -0.00004 0.00002 -0.00002 1.92990 A25 1.95129 0.00000 0.00003 0.00002 0.00005 1.95134 A26 1.84154 -0.00000 -0.00013 0.00003 -0.00010 1.84144 A27 2.09260 -0.00001 -0.00001 -0.00004 -0.00005 2.09255 A28 2.11983 0.00001 -0.00001 0.00003 0.00001 2.11984 A29 2.06900 0.00000 0.00002 0.00002 0.00004 2.06904 A30 2.08111 -0.00000 -0.00001 -0.00001 -0.00002 2.08109 A31 2.13383 -0.00000 0.00003 -0.00003 0.00001 2.13384 A32 2.06595 0.00000 -0.00002 0.00003 0.00001 2.06596 A33 2.06794 0.00000 -0.00000 0.00001 0.00001 2.06795 A34 2.09065 -0.00000 -0.00000 -0.00001 -0.00001 2.09064 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 0.00000 -0.00001 0.00000 -0.00001 2.05388 A37 2.07440 0.00000 0.00001 0.00000 0.00001 2.07442 A38 2.15239 -0.00000 -0.00000 -0.00000 -0.00001 2.15239 A39 2.12363 -0.00000 0.00003 0.00001 0.00003 2.12366 A40 2.06430 0.00000 0.00002 0.00001 0.00003 2.06432 A41 2.10743 -0.00001 0.00002 -0.00001 0.00001 2.10744 A42 2.11053 0.00000 -0.00004 -0.00000 -0.00004 2.11049 A43 2.23083 -0.00000 0.00002 -0.00001 0.00001 2.23083 A44 2.04367 -0.00000 0.00000 -0.00001 -0.00001 2.04366 A45 2.00859 0.00000 -0.00002 0.00002 -0.00000 2.00859 A46 1.96583 0.00000 0.00001 -0.00001 -0.00000 1.96583 A47 2.18991 0.00000 -0.00000 0.00001 0.00001 2.18992 A48 2.12627 -0.00000 -0.00000 -0.00000 -0.00001 2.12626 A49 1.94565 -0.00000 -0.00001 -0.00001 -0.00002 1.94564 A50 2.10106 0.00000 -0.00003 0.00002 -0.00001 2.10104 A51 2.23643 -0.00000 0.00004 -0.00001 0.00003 2.23646 A52 1.99986 0.00001 -0.00001 0.00002 0.00001 1.99986 A53 2.09332 -0.00000 -0.00002 -0.00000 -0.00002 2.09330 A54 2.18995 -0.00000 0.00003 -0.00001 0.00002 2.18996 A55 2.12396 0.00000 0.00000 0.00001 0.00002 2.12398 A56 2.08060 -0.00000 0.00000 -0.00001 -0.00000 2.08060 A57 2.07862 -0.00000 -0.00001 -0.00001 -0.00001 2.07860 A58 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A59 2.10616 0.00000 0.00001 -0.00000 0.00000 2.10617 A60 2.07067 -0.00000 -0.00001 -0.00000 -0.00001 2.07066 A61 2.09028 0.00000 0.00000 0.00000 0.00001 2.09028 A62 2.10114 -0.00000 -0.00000 0.00000 0.00000 2.10114 A63 2.09177 -0.00000 -0.00000 -0.00001 -0.00001 2.09176 A64 2.09450 -0.00000 -0.00000 -0.00001 -0.00001 2.09448 A65 2.09281 0.00000 0.00000 0.00000 0.00001 2.09282 A66 2.09587 0.00000 -0.00000 0.00001 0.00001 2.09588 A67 2.09042 0.00000 -0.00000 0.00001 0.00001 2.09043 A68 2.09150 -0.00000 0.00000 -0.00001 -0.00001 2.09149 A69 2.10126 -0.00000 -0.00000 -0.00000 -0.00000 2.10126 A70 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A71 2.07583 -0.00000 0.00000 -0.00001 -0.00001 2.07582 A72 2.10114 0.00000 -0.00001 0.00001 0.00000 2.10114 A73 3.14046 -0.00000 0.00002 -0.00000 0.00002 3.14048 A74 3.14151 -0.00001 -0.00000 -0.00003 -0.00003 3.14148 D1 -0.00448 0.00000 0.00003 -0.00001 0.00002 -0.00446 D2 3.08548 -0.00000 0.00008 -0.00009 -0.00001 3.08547 D3 -0.00200 -0.00000 -0.00001 0.00002 0.00001 -0.00200 D4 3.13027 0.00000 0.00010 0.00001 0.00011 3.13038 D5 -2.87937 -0.00000 0.00009 -0.00033 -0.00025 -2.87962 D6 -0.78435 -0.00000 0.00008 -0.00035 -0.00027 -0.78462 D7 1.27787 -0.00000 -0.00003 -0.00034 -0.00037 1.27751 D8 0.00290 -0.00000 0.00000 -0.00001 -0.00001 0.00290 D9 3.13740 -0.00000 -0.00001 -0.00001 -0.00002 3.13738 D10 -0.00581 0.00000 -0.00000 0.00003 0.00003 -0.00578 D11 3.13526 0.00000 -0.00000 -0.00001 -0.00001 3.13525 D12 -0.00475 -0.00000 0.00000 0.00003 0.00003 -0.00472 D13 -3.10427 -0.00000 0.00005 -0.00002 0.00003 -3.10424 D14 0.00112 0.00000 -0.00000 -0.00001 -0.00001 0.00111 D15 -3.13351 -0.00000 0.00001 -0.00001 -0.00001 -3.13351 D16 0.00702 -0.00000 -0.00000 -0.00004 -0.00004 0.00698 D17 -3.13408 0.00000 0.00000 -0.00001 -0.00000 -3.13408 D18 3.10192 -0.00000 -0.00005 0.00002 -0.00004 3.10188 D19 -0.03917 0.00000 -0.00005 0.00005 0.00000 -0.03917 D20 1.78382 -0.00000 -0.00010 0.00001 -0.00009 1.78373 D21 -0.33052 0.00000 -0.00011 0.00003 -0.00009 -0.33060 D22 -2.40928 -0.00000 -0.00010 -0.00000 -0.00010 -2.40938 D23 -1.30658 -0.00000 -0.00004 -0.00006 -0.00010 -1.30667 D24 2.86227 0.00000 -0.00005 -0.00004 -0.00009 2.86218 D25 0.78351 -0.00000 -0.00004 -0.00006 -0.00010 0.78341 D26 0.00996 -0.00000 -0.00005 0.00000 -0.00004 0.00991 D27 -3.08215 0.00000 -0.00009 0.00008 -0.00001 -3.08216 D28 -0.01176 0.00000 0.00004 0.00001 0.00005 -0.01171 D29 3.14113 -0.00000 -0.00001 -0.00000 -0.00001 3.14111 D30 1.14426 -0.00000 -0.00001 0.00011 0.00010 1.14435 D31 -0.96284 0.00000 -0.00005 0.00017 0.00012 -0.96272 D32 -3.00920 0.00000 0.00013 0.00011 0.00023 -3.00897 D33 -3.04960 0.00000 -0.00000 0.00011 0.00010 -3.04949 D34 1.12649 0.00000 -0.00004 0.00017 0.00013 1.12662 D35 -0.91987 0.00000 0.00013 0.00011 0.00024 -0.91963 D36 -0.96249 -0.00000 0.00002 0.00010 0.00011 -0.96238 D37 -3.06959 0.00000 -0.00002 0.00016 0.00014 -3.06945 D38 1.16724 0.00000 0.00015 0.00010 0.00025 1.16749 D39 -0.05360 0.00000 0.00006 -0.00000 0.00006 -0.05354 D40 -3.13051 0.00000 0.00008 -0.00000 0.00008 -3.13043 D41 1.98652 -0.00000 0.00012 -0.00006 0.00006 1.98658 D42 -1.09040 -0.00000 0.00014 -0.00006 0.00008 -1.09032 D43 -2.18383 0.00000 0.00005 -0.00000 0.00005 -2.18378 D44 1.02244 0.00000 0.00007 -0.00001 0.00006 1.02250 D45 0.09622 0.00000 -0.00038 0.00025 -0.00013 0.09609 D46 -3.02937 0.00000 -0.00024 0.00020 -0.00004 -3.02942 D47 -1.96360 0.00000 -0.00052 0.00027 -0.00025 -1.96385 D48 1.19399 0.00000 -0.00037 0.00022 -0.00016 1.19384 D49 2.22073 0.00000 -0.00040 0.00022 -0.00018 2.22055 D50 -0.90486 -0.00000 -0.00026 0.00017 -0.00009 -0.90496 D51 -3.10343 0.00000 -0.00000 0.00006 0.00006 -3.10337 D52 -0.03571 -0.00000 -0.00002 -0.00002 -0.00004 -0.03575 D53 -0.02464 0.00000 -0.00002 0.00006 0.00004 -0.02460 D54 3.04308 -0.00000 -0.00004 -0.00002 -0.00006 3.04302 D55 0.06359 -0.00000 0.00006 -0.00011 -0.00005 0.06354 D56 -3.12390 -0.00000 0.00007 -0.00016 -0.00009 -3.12399 D57 -3.01418 0.00000 0.00008 -0.00011 -0.00003 -3.01421 D58 0.08152 -0.00000 0.00009 -0.00016 -0.00007 0.08145 D59 -3.14111 0.00000 -0.00003 0.00004 0.00000 -3.14111 D60 -0.06670 0.00000 -0.00007 0.00007 0.00000 -0.06670 D61 0.07147 0.00000 -0.00002 0.00012 0.00010 0.07157 D62 -3.13730 0.00000 -0.00005 0.00015 0.00010 -3.13721 D63 -3.10923 -0.00000 0.00005 -0.00007 -0.00002 -3.10925 D64 0.10571 -0.00000 0.00010 -0.00010 0.00000 0.10572 D65 0.10040 -0.00000 0.00008 -0.00010 -0.00002 0.10038 D66 -2.96784 -0.00000 0.00014 -0.00013 0.00000 -2.96784 D67 -0.04289 -0.00000 -0.00001 0.00000 -0.00001 -0.04290 D68 3.02181 0.00000 -0.00007 0.00004 -0.00003 3.02178 D69 3.04700 0.00000 -0.00006 0.00008 0.00001 3.04702 D70 -0.04756 0.00000 -0.00007 0.00013 0.00006 -0.04751 D71 0.08364 0.00000 0.00017 0.00006 0.00023 0.08387 D72 -3.11405 0.00000 0.00022 -0.00003 0.00019 -3.11386 D73 -3.07368 0.00000 0.00003 0.00011 0.00014 -3.07354 D74 0.01182 0.00000 0.00008 0.00002 0.00010 0.01192 D75 0.00825 0.00000 -0.00001 -0.00002 -0.00003 0.00822 D76 3.13782 0.00000 0.00004 -0.00001 0.00003 3.13786 D77 -3.12313 -0.00000 -0.00014 -0.00001 -0.00014 -3.12327 D78 0.00645 -0.00000 -0.00009 0.00001 -0.00008 0.00637 D79 -3.06150 -0.00000 -0.00091 -0.00011 -0.00102 -3.06251 D80 0.07957 -0.00000 -0.00088 -0.00011 -0.00100 0.07857 D81 0.09271 -0.00000 -0.00096 -0.00013 -0.00109 0.09162 D82 -3.04942 -0.00000 -0.00093 -0.00013 -0.00106 -3.05048 D83 -3.13865 0.00000 -0.00002 -0.00000 -0.00002 -3.13867 D84 0.01023 -0.00000 -0.00009 -0.00001 -0.00010 0.01013 D85 0.00347 -0.00000 -0.00004 0.00000 -0.00004 0.00343 D86 -3.13083 -0.00000 -0.00012 -0.00000 -0.00012 -3.13095 D87 3.13897 0.00000 0.00001 0.00000 0.00001 3.13898 D88 -0.00166 -0.00000 0.00001 -0.00000 0.00001 -0.00165 D89 -0.00314 0.00000 0.00004 -0.00000 0.00004 -0.00310 D90 3.13941 0.00000 0.00004 -0.00000 0.00003 3.13945 D91 -0.00131 -0.00000 0.00002 -0.00000 0.00002 -0.00129 D92 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D93 3.13314 0.00000 0.00009 0.00000 0.00010 3.13324 D94 -0.00590 0.00000 0.00006 0.00000 0.00007 -0.00583 D95 -0.00123 0.00000 0.00001 -0.00000 0.00001 -0.00122 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13782 0.00000 0.00004 0.00000 0.00004 3.13786 D98 -0.00255 0.00000 0.00002 0.00000 0.00003 -0.00252 D99 0.00155 -0.00000 -0.00002 0.00000 -0.00002 0.00154 D100 -3.14083 -0.00000 -0.00001 0.00000 -0.00001 -3.14084 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00046 -0.00000 0.00000 0.00000 0.00001 -0.00046 D103 0.00065 0.00000 -0.00001 0.00000 -0.00001 0.00064 D104 3.14127 0.00000 -0.00001 0.00000 -0.00001 3.14127 D105 -3.14014 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D106 0.00048 -0.00000 -0.00001 0.00000 -0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004319 0.000006 NO RMS Displacement 0.000722 0.000004 NO Predicted change in Energy=-1.480802D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189954 5.345621 7.723527 2 9 0 -0.336263 7.414047 1.484900 3 9 0 2.979542 10.159621 4.813251 4 8 0 2.744382 5.924204 5.047841 5 1 0 1.795682 5.745485 5.009488 6 7 0 5.129369 6.100854 1.596276 7 7 0 4.904623 8.156571 2.513815 8 7 0 4.749953 7.197372 3.451412 9 7 0 1.894673 7.714938 8.751489 10 7 0 -0.119202 9.171881 15.934018 11 6 0 5.130044 7.448347 1.423392 12 6 0 4.882021 5.981683 2.885548 13 6 0 4.434964 7.540073 4.813267 14 6 0 2.941345 7.315377 5.143756 15 6 0 2.030222 8.098800 4.136537 16 6 0 1.211002 7.397062 3.247047 17 6 0 0.444953 8.102678 2.331062 18 6 0 0.410969 9.500457 2.326280 19 6 0 1.257460 10.162874 3.183785 20 6 0 2.069880 9.490848 4.049873 21 6 0 2.591443 7.835502 6.478566 22 6 0 2.218842 7.113424 7.600796 23 6 0 1.742080 5.493619 9.348862 24 6 0 1.636047 6.833555 9.730289 25 6 0 1.262000 7.312899 11.069929 26 6 0 1.075449 6.430529 12.141816 27 6 0 0.719899 6.904542 13.394043 28 6 0 0.546047 8.280184 13.593294 29 6 0 0.733129 9.171526 12.528595 30 6 0 1.088146 8.687281 11.280572 31 6 0 0.179075 8.772821 14.884476 32 1 0 5.307784 7.922997 0.468030 33 1 0 4.789825 5.063441 3.447227 34 1 0 1.201631 6.314566 3.200618 35 1 0 -0.324518 10.006124 1.702457 36 1 0 2.610218 8.912421 6.609812 37 1 0 1.568007 4.612167 9.950626 38 1 0 1.212977 5.362465 12.009872 39 1 0 0.577830 6.217168 14.220801 40 1 0 0.598466 10.236195 12.686160 41 1 0 1.235159 9.368085 10.449614 42 1 0 4.694499 8.587206 4.956248 43 1 0 5.025396 6.918490 5.491728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041352 0.000000 3 F 5.680471 5.441568 0.000000 4 O 2.793107 4.940097 4.248422 0.000000 5 H 2.771525 4.444323 4.574345 0.966149 0.000000 6 N 6.837671 5.622278 5.607519 4.199127 4.784325 7 N 6.512447 5.392300 3.606321 4.008914 4.659102 8 N 5.313525 5.457445 3.709970 2.862143 3.641881 9 N 2.599531 7.607295 4.760581 4.200683 4.229790 10 N 9.347974 14.557270 11.586600 11.715646 11.608287 11 C 7.263422 5.466761 4.844255 4.599025 5.184380 12 C 5.572956 5.589630 4.979019 3.041105 3.753984 13 C 4.280806 5.818807 2.996713 2.350345 3.197633 14 C 3.331629 4.913215 2.863637 1.408317 1.948110 15 C 4.524601 3.619436 2.367727 2.463609 2.520942 16 C 5.020521 2.345097 3.634895 2.786292 2.485107 17 C 6.302783 1.341828 4.100782 4.173009 3.815074 18 C 7.039725 2.370524 3.635531 5.063723 4.818387 19 C 6.684664 3.603084 2.370809 4.863328 4.810010 20 C 5.540132 4.084326 1.362897 3.764550 3.876053 21 C 2.812584 5.803946 2.885381 2.392367 2.675743 22 C 1.772294 6.634992 4.198618 2.864963 2.960608 23 C 1.692397 8.357598 6.623794 4.437205 4.347008 24 C 2.558877 8.497848 6.086457 4.897003 4.847200 25 C 3.991201 9.717894 7.085181 6.355428 6.282559 26 C 4.684060 10.794911 8.440353 7.305216 7.201259 27 C 6.061852 11.966736 9.451535 8.643997 8.532379 28 C 6.765224 12.171355 9.302868 9.132803 9.037036 29 C 6.312572 11.233679 8.096249 8.399519 8.330892 30 C 5.003323 9.980243 6.897203 7.016027 6.962849 31 C 8.189538 13.478149 10.544924 10.557216 10.454357 32 H 8.306983 5.757458 5.413330 5.616126 6.140135 33 H 5.012554 5.971001 5.578010 2.736187 3.445393 34 H 4.729941 2.552972 4.532769 2.438174 1.987148 35 H 8.018489 2.601218 4.540640 6.105065 5.795235 36 H 3.760192 6.098492 2.218004 3.374491 3.640603 37 H 2.425849 9.118404 7.691508 5.209856 5.074554 38 H 4.396308 10.834398 8.827504 7.150568 7.035029 39 H 6.750785 12.824635 10.479177 9.429897 9.303437 40 H 7.146907 11.589067 8.225453 9.030068 8.973912 41 H 4.952111 9.308799 5.952982 6.581581 6.559908 42 H 4.943526 6.223755 2.331097 3.301958 4.059723 43 H 3.936315 6.711754 3.892401 2.527581 3.469806 6 7 8 9 10 6 N 0.000000 7 N 2.262379 0.000000 8 N 2.188112 1.350212 0.000000 9 N 8.016583 6.939987 6.042460 0.000000 10 N 15.574002 14.365636 13.543368 7.600466 0.000000 11 C 1.358539 1.319628 2.078538 8.014968 15.526861 12 C 1.318182 2.206543 1.347421 6.807179 14.333602 13 C 3.592016 2.426547 1.439206 4.689696 12.127420 14 C 4.341328 3.388017 2.479721 3.777686 11.368523 15 C 4.477659 3.301325 2.945999 4.632872 12.039604 16 C 4.445087 3.841526 3.550467 5.555838 12.879389 17 C 5.146937 4.463739 4.539580 6.593475 13.656569 18 C 5.861187 4.694053 5.039534 6.831747 13.622025 19 C 5.831969 4.216149 4.589480 6.115371 12.862570 20 C 5.183885 3.489346 3.577845 5.028891 12.088289 21 C 5.769473 4.601428 3.772272 2.380379 9.926685 22 C 6.749128 5.846277 4.861169 1.338282 8.896419 23 C 8.482042 7.988170 6.835934 2.305298 7.769058 24 C 8.882697 8.031902 7.018053 1.342301 6.858201 25 C 10.304159 9.337428 8.379795 2.436611 5.387290 26 C 11.302715 10.504294 9.466423 3.716874 4.829389 27 C 12.620485 11.724285 10.732335 4.856969 3.506620 28 C 13.026310 11.906609 11.031913 5.057803 2.591653 29 C 12.176680 10.896207 10.120643 4.211575 3.510466 30 C 10.807713 9.576177 8.770656 2.827047 4.831882 31 C 14.429867 13.256841 12.413297 6.455689 1.161790 32 H 2.150575 2.098173 3.120620 8.961490 16.438025 33 H 2.148844 3.232937 2.134308 6.599056 14.032027 34 H 4.248142 4.192473 3.665082 5.766586 13.116719 35 H 6.708748 5.605629 6.057903 7.737131 14.257470 36 H 6.275872 4.755292 4.182745 2.555924 9.718943 37 H 9.202970 8.888305 7.684260 3.342428 7.709646 38 H 11.150172 10.564581 9.440569 4.076261 5.628967 39 H 13.420457 12.630754 11.590822 5.821577 3.485870 40 H 12.673423 11.240304 10.571181 4.849590 3.492333 41 H 10.208881 8.826644 8.126537 2.459976 5.652564 42 H 4.202436 2.488992 2.049206 4.796220 12.001041 43 H 3.981694 3.227290 2.077628 4.589314 11.856900 11 12 13 14 15 11 C 0.000000 12 C 2.085790 0.000000 13 C 3.461619 2.518837 0.000000 14 C 4.318471 3.262586 1.546159 0.000000 15 C 4.170509 3.765623 2.559868 1.567924 0.000000 16 C 4.322874 3.950994 3.587120 2.568709 1.398124 17 C 4.816855 4.949105 4.732658 3.842273 2.402672 18 C 5.224561 5.717067 5.120620 4.372133 2.804220 19 C 5.046240 5.541546 4.430669 3.845151 2.401103 20 C 4.520488 4.645214 3.159417 2.586252 1.395306 21 C 5.670023 4.646845 2.501812 1.474679 2.422684 22 C 6.837221 5.532353 3.586578 2.569016 3.606610 23 C 8.838118 7.202212 5.657845 4.737083 5.834237 24 C 9.032747 7.623156 5.701772 4.792936 5.748589 25 C 10.394026 9.047695 7.018912 6.159524 7.019952 26 C 11.504795 10.018480 8.137878 7.296394 8.232813 27 C 12.768774 11.340344 9.372050 8.553996 9.425742 28 C 13.031174 11.778778 9.631216 8.835327 9.574233 29 C 12.067632 10.971634 8.711573 7.928263 8.559196 30 C 10.725479 9.601571 7.371791 6.555683 7.229872 31 C 14.403719 13.186449 11.002795 10.229170 10.926996 32 H 1.081480 3.129595 4.448543 5.275571 4.922526 33 H 3.146336 1.080348 2.850561 3.371395 4.159803 34 H 4.458298 3.708820 3.815356 2.793566 2.178531 35 H 6.030949 6.686096 6.197679 5.454220 3.886828 36 H 5.949117 5.255517 2.905273 2.193061 2.667483 37 H 9.666734 7.922979 6.571494 5.683256 6.795137 38 H 11.479019 9.853863 8.180116 7.344704 8.375251 39 H 13.638626 12.127220 10.253255 9.443782 10.360616 40 H 12.456213 11.510939 9.163527 8.420696 8.928294 41 H 10.016397 9.054414 6.734150 5.939428 6.488308 42 H 3.737348 3.333424 1.088251 2.173995 2.829989 43 H 4.104030 2.773146 1.093291 2.149855 3.492957 16 17 18 19 20 16 C 0.000000 17 C 1.386994 0.000000 18 C 2.431489 1.398201 0.000000 19 C 2.766926 2.373123 1.375012 0.000000 20 C 2.401279 2.742574 2.392248 1.364461 0.000000 21 C 3.541266 4.677670 4.976748 4.248736 2.985088 22 C 4.477870 5.647601 6.065216 5.452833 4.275908 23 C 6.413835 7.598634 8.194099 7.748869 6.645643 24 C 6.521551 7.601180 7.964454 7.354210 6.286218 25 C 7.823501 8.812440 9.053234 8.385323 7.394411 26 C 8.948155 9.972186 10.305859 9.706176 8.708271 27 C 10.170806 11.131068 11.372317 10.731033 9.789022 28 C 10.405139 11.264085 11.333707 10.602288 9.739850 29 C 9.461724 10.257444 10.212699 9.411864 8.589389 30 C 8.137400 8.991617 9.016605 8.231889 7.341153 31 C 11.763815 12.574100 12.581396 11.832217 11.021767 32 H 4.978269 5.210595 5.469943 5.366330 5.076591 33 H 4.277129 5.418551 6.333878 6.208962 5.230985 34 H 1.083531 2.127448 3.396987 3.848750 3.400567 35 H 3.398645 2.147170 1.088943 2.172915 3.392494 36 H 3.944909 4.863307 4.850890 3.889891 2.679521 37 H 7.267810 8.455925 9.130431 8.757678 7.672828 38 H 8.995927 10.088508 10.561162 10.047175 9.007742 39 H 11.055149 12.039048 12.340480 11.740793 10.788464 40 H 9.875866 10.573718 10.387664 9.525481 8.792386 41 H 7.467429 8.254487 8.166110 7.309204 6.455116 42 H 4.058641 5.018467 5.108756 4.175834 2.920052 43 H 4.451655 5.689690 6.162756 5.481786 4.175051 21 22 23 24 25 21 C 0.000000 22 C 1.385507 0.000000 23 C 3.800583 2.430392 0.000000 24 C 3.534173 2.225470 1.397197 0.000000 25 C 4.808445 3.604195 2.549966 1.471162 0.000000 26 C 6.028647 4.732288 3.020396 2.508418 1.400828 27 C 7.224486 5.987669 4.404436 3.777230 2.421185 28 C 7.416249 6.330056 5.216383 4.266573 2.795640 29 C 6.468473 5.543134 4.965449 3.756579 2.421137 30 C 5.103400 4.158876 3.789276 2.477877 1.401257 31 C 8.795307 7.743788 6.621116 5.696417 4.225503 32 H 6.596416 7.814942 9.873464 10.022872 11.364015 33 H 4.658993 5.297596 6.656057 7.249585 8.695470 34 H 3.871662 4.586334 6.226310 6.564653 7.932614 35 H 6.002137 7.044629 9.115977 8.851842 9.875223 36 H 1.085050 2.090840 4.465900 3.874024 4.926337 37 H 4.846907 3.493075 1.081378 2.233325 2.939461 38 H 6.213810 4.849492 2.716271 2.745832 2.165662 39 H 8.161853 6.879001 5.061106 4.654509 3.405394 40 H 6.947626 6.183708 5.910790 4.625117 3.405604 41 H 4.467386 3.763893 4.059570 2.664954 2.146928 42 H 2.702841 3.910824 6.130425 5.934718 7.126219 43 H 2.781885 3.516094 5.261929 5.427734 6.740551 26 27 28 29 30 26 C 0.000000 27 C 1.385344 0.000000 28 C 2.410038 1.400827 0.000000 29 C 2.789237 2.426600 1.401097 0.000000 30 C 2.415540 2.789359 2.410038 1.384952 0.000000 31 C 3.716450 2.450377 1.429864 2.452777 3.717776 32 H 12.506694 13.753827 13.966900 12.959303 11.631876 33 H 9.553083 10.903812 11.458612 10.761245 9.391269 34 H 8.942840 10.221842 10.597225 9.766928 8.421894 35 H 11.123174 12.140997 12.046941 10.909649 9.771144 36 H 6.254468 7.323296 7.309552 6.214707 4.917660 37 H 2.889699 4.222723 5.269514 5.303838 4.313418 38 H 1.084935 2.130037 3.386016 3.874051 3.406151 39 H 2.148331 1.084525 2.156573 3.408211 3.873864 40 H 3.873876 3.408189 2.156761 1.084657 2.148162 41 H 3.393861 3.873525 3.397224 2.147751 1.084250 42 H 8.329535 9.477615 9.586578 8.565881 7.280993 43 H 7.750087 8.999116 9.357038 8.545012 7.220891 31 32 33 34 35 31 C 0.000000 32 H 15.325135 0.000000 33 H 12.877468 4.161844 0.000000 34 H 11.983371 5.187926 3.808052 0.000000 35 H 13.249162 6.130747 7.323308 4.266289 0.000000 36 H 8.625544 6.780657 5.437580 4.511715 5.821598 37 H 6.601746 10.717609 7.271724 6.971011 10.035373 38 H 4.578518 12.511510 9.284512 8.860564 11.409219 39 H 2.670361 14.643122 11.625054 11.038253 13.110277 40 H 2.673939 13.297039 11.387834 10.281950 11.024816 41 H 4.597571 10.876882 8.955392 7.865942 8.907999 42 H 10.908401 4.578362 3.834469 4.521864 6.147440 43 H 10.730754 5.130918 2.770684 4.498343 7.246630 36 37 38 39 40 36 H 0.000000 37 H 5.544314 0.000000 38 H 6.611741 2.220245 0.000000 39 H 8.325991 4.668069 2.454004 0.000000 40 H 6.536170 6.328731 4.958652 4.302107 0.000000 41 H 4.103961 4.793592 4.298824 4.958045 2.482163 42 H 2.680348 7.107721 8.501386 10.411339 8.902145 43 H 3.325501 6.095444 7.709861 9.821884 9.075501 41 42 43 41 H 0.000000 42 H 6.538644 0.000000 43 H 6.704256 1.783493 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): 0.3176260 0.0584437 0.0553733 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 2805.3896785534 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001021 -0.000579 0.000341 Rot= 1.000000 0.000010 -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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2757 91. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910874 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 0.000003089 -0.000015688 -0.000005964 2 9 0.000002821 0.000004499 0.000007900 3 9 0.000012998 0.000012506 0.000010096 4 8 -0.000014737 -0.000027146 -0.000005318 5 1 0.000012818 0.000001782 0.000004454 6 7 -0.000006778 -0.000005587 0.000013814 7 7 -0.000005365 0.000005069 -0.000004039 8 7 -0.000007045 0.000001591 0.000011694 9 7 -0.000003126 -0.000003597 -0.000001717 10 7 -0.000002726 -0.000000039 0.000003419 11 6 0.000005559 0.000002842 0.000003636 12 6 0.000005058 -0.000009001 -0.000020486 13 6 0.000009756 -0.000000536 -0.000005581 14 6 0.000007086 0.000031417 -0.000016579 15 6 0.000003170 -0.000007653 0.000005805 16 6 -0.000001202 -0.000001355 0.000000591 17 6 -0.000007461 -0.000011382 -0.000008849 18 6 -0.000005141 0.000003010 0.000001480 19 6 0.000011915 0.000009460 0.000004909 20 6 -0.000028224 -0.000010725 -0.000018595 21 6 -0.000007470 0.000002534 0.000020579 22 6 0.000001481 0.000015411 -0.000001652 23 6 0.000000640 0.000000756 0.000008787 24 6 0.000004311 0.000000598 -0.000011167 25 6 0.000001440 -0.000007976 0.000002912 26 6 -0.000001575 -0.000001263 0.000005070 27 6 0.000002835 -0.000009734 -0.000003421 28 6 -0.000004985 0.000005936 0.000010709 29 6 0.000002583 0.000000135 -0.000009791 30 6 -0.000000136 0.000013186 0.000008124 31 6 0.000009826 -0.000002710 -0.000010361 32 1 -0.000002050 0.000000655 0.000002971 33 1 -0.000000115 0.000002374 -0.000001915 34 1 0.000003675 0.000001196 0.000001183 35 1 0.000001063 -0.000001331 -0.000001095 36 1 -0.000000778 -0.000003030 -0.000002965 37 1 0.000001580 0.000002959 -0.000000332 38 1 -0.000000637 0.000002512 0.000001621 39 1 0.000001511 0.000000371 -0.000001571 40 1 0.000000785 -0.000000773 -0.000000410 41 1 -0.000000169 -0.000001701 0.000001804 42 1 -0.000001522 -0.000002123 0.000001262 43 1 -0.000004758 0.000002552 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031417 RMS 0.000008126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025357 RMS 0.000004051 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= -1.65D-08 DEPred=-1.48D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.33D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00293 0.00510 0.00949 0.01202 Eigenvalues --- 0.01296 0.01497 0.01569 0.01728 0.01777 Eigenvalues --- 0.01798 0.01843 0.02001 0.02030 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 --- 0.02259 0.02292 0.02310 0.02355 0.02459 Eigenvalues --- 0.02502 0.02521 0.02627 0.03443 0.04587 Eigenvalues --- 0.05522 0.06389 0.06944 0.07368 0.07692 Eigenvalues --- 0.08113 0.08329 0.09467 0.12722 0.13696 Eigenvalues --- 0.15677 0.15850 0.15979 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16087 0.16204 Eigenvalues --- 0.16579 0.17441 0.20390 0.22029 0.22416 Eigenvalues --- 0.22933 0.23385 0.23559 0.23658 0.23900 Eigenvalues --- 0.23921 0.24078 0.24779 0.24917 0.25018 Eigenvalues --- 0.25047 0.25091 0.25435 0.25873 0.26131 Eigenvalues --- 0.27748 0.28295 0.30784 0.33214 0.34348 Eigenvalues --- 0.34501 0.34636 0.34956 0.35191 0.35326 Eigenvalues --- 0.35370 0.35418 0.35464 0.35530 0.35699 Eigenvalues --- 0.35827 0.35864 0.36434 0.36756 0.38910 Eigenvalues --- 0.40212 0.41129 0.41734 0.42456 0.42525 Eigenvalues --- 0.43877 0.44518 0.44979 0.45532 0.46307 Eigenvalues --- 0.46594 0.46752 0.46847 0.48080 0.48748 Eigenvalues --- 0.49424 0.50352 0.51708 0.52381 0.52920 Eigenvalues --- 0.53909 0.54393 0.55669 0.57040 0.60210 Eigenvalues --- 0.64070 0.67447 1.27126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.30680611D-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: 1.52494 -0.25792 -0.26702 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048428 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34915 0.00001 -0.00002 0.00004 0.00002 3.34917 R2 3.19817 0.00001 0.00002 0.00001 0.00003 3.19820 R3 2.53569 -0.00001 0.00000 -0.00001 -0.00001 2.53568 R4 2.57550 0.00002 -0.00002 0.00004 0.00002 2.57553 R5 1.82576 -0.00001 0.00002 -0.00001 0.00001 1.82577 R6 2.66133 0.00003 -0.00007 0.00005 -0.00002 2.66131 R7 2.56727 0.00000 -0.00001 0.00001 -0.00001 2.56726 R8 2.49100 -0.00002 0.00000 -0.00002 -0.00002 2.49098 R9 2.55153 -0.00000 -0.00001 0.00000 -0.00000 2.55153 R10 2.49373 -0.00000 0.00001 -0.00001 0.00000 2.49374 R11 2.54626 0.00001 0.00000 0.00002 0.00002 2.54627 R12 2.71970 -0.00001 0.00000 -0.00002 -0.00002 2.71969 R13 2.52899 -0.00000 -0.00001 -0.00000 -0.00001 2.52898 R14 2.53658 -0.00000 0.00001 -0.00001 -0.00001 2.53658 R15 2.19546 0.00000 -0.00000 0.00000 -0.00000 2.19546 R16 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R17 2.04156 -0.00000 0.00000 -0.00000 0.00000 2.04156 R18 2.92182 -0.00000 -0.00000 -0.00001 -0.00001 2.92180 R19 2.05650 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06602 -0.00000 0.00001 -0.00001 -0.00000 2.06602 R21 2.96295 -0.00000 0.00009 -0.00004 0.00006 2.96300 R22 2.78674 0.00001 -0.00001 0.00003 0.00002 2.78676 R23 2.64207 -0.00000 0.00001 -0.00000 0.00000 2.64207 R24 2.63675 0.00001 -0.00001 0.00000 -0.00001 2.63674 R25 2.62104 0.00000 -0.00000 0.00000 0.00000 2.62104 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.64222 0.00001 0.00000 0.00000 0.00000 2.64222 R28 2.59840 0.00001 -0.00002 0.00001 -0.00000 2.59839 R29 2.05780 -0.00000 0.00000 -0.00000 0.00000 2.05780 R30 2.57846 -0.00001 0.00000 -0.00001 -0.00000 2.57845 R31 2.61823 -0.00001 0.00002 -0.00002 0.00000 2.61823 R32 2.05045 -0.00000 -0.00000 -0.00001 -0.00001 2.05044 R33 2.64032 -0.00000 -0.00001 0.00000 -0.00001 2.64031 R34 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 R35 2.78009 0.00001 0.00001 0.00001 0.00001 2.78011 R36 2.64718 0.00000 0.00000 -0.00000 0.00000 2.64718 R37 2.64799 0.00001 0.00000 0.00001 0.00001 2.64800 R38 2.61792 -0.00001 -0.00001 -0.00001 -0.00001 2.61791 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64718 0.00001 0.00000 0.00001 0.00001 2.64719 R41 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R42 2.64769 0.00000 -0.00000 0.00001 0.00000 2.64769 R43 2.70205 -0.00001 0.00000 -0.00001 -0.00001 2.70204 R44 2.61718 -0.00001 0.00000 -0.00001 -0.00001 2.61717 R45 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R46 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04893 A1 1.55439 -0.00001 0.00001 -0.00001 -0.00001 1.55438 A2 1.89945 0.00000 0.00001 -0.00001 -0.00000 1.89944 A3 1.78670 0.00000 0.00000 0.00000 0.00001 1.78671 A4 1.78452 -0.00000 -0.00000 -0.00001 -0.00001 1.78451 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91570 A6 2.10947 -0.00001 0.00001 -0.00002 -0.00001 2.10946 A7 2.25710 0.00001 -0.00001 0.00002 0.00001 2.25710 A8 1.95900 -0.00000 0.00001 -0.00000 0.00000 1.95900 A9 2.01206 0.00000 -0.00000 0.00001 0.00001 2.01207 A10 2.15055 0.00000 0.00000 0.00001 0.00001 2.15056 A11 2.12055 -0.00000 -0.00000 -0.00001 -0.00001 2.12054 A12 1.92578 -0.00000 -0.00000 -0.00000 -0.00001 1.92577 A13 2.21599 -0.00000 -0.00002 0.00000 -0.00002 2.21598 A14 2.14141 0.00000 0.00002 0.00000 0.00002 2.14144 A15 1.95960 -0.00000 0.00001 -0.00002 -0.00001 1.95959 A16 1.87680 0.00000 0.00001 0.00002 0.00003 1.87683 A17 1.91096 0.00000 -0.00002 0.00001 -0.00001 1.91095 A18 1.91998 0.00000 -0.00001 0.00000 -0.00000 1.91998 A19 1.88224 -0.00000 -0.00000 -0.00002 -0.00002 1.88221 A20 1.91424 -0.00000 0.00001 0.00001 0.00002 1.91426 A21 1.83807 -0.00000 0.00003 -0.00004 -0.00001 1.83806 A22 1.94825 0.00000 -0.00002 0.00001 -0.00001 1.94824 A23 1.95721 -0.00000 0.00006 -0.00003 0.00003 1.95725 A24 1.92990 0.00000 -0.00002 0.00002 0.00000 1.92990 A25 1.95134 0.00000 0.00004 -0.00001 0.00004 1.95138 A26 1.84144 0.00000 -0.00010 0.00005 -0.00005 1.84139 A27 2.09255 -0.00000 -0.00004 0.00001 -0.00004 2.09251 A28 2.11984 0.00001 0.00001 -0.00000 0.00001 2.11985 A29 2.06904 -0.00000 0.00003 -0.00001 0.00002 2.06906 A30 2.08109 0.00000 -0.00002 -0.00000 -0.00002 2.08107 A31 2.13384 -0.00000 0.00001 -0.00002 -0.00001 2.13383 A32 2.06596 0.00000 0.00000 0.00002 0.00002 2.06598 A33 2.06795 0.00000 0.00001 0.00000 0.00001 2.06796 A34 2.09064 0.00000 -0.00001 -0.00000 -0.00001 2.09062 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05388 0.00000 -0.00001 0.00002 0.00001 2.05389 A37 2.07442 -0.00000 0.00001 -0.00001 0.00000 2.07442 A38 2.15239 -0.00000 -0.00001 -0.00000 -0.00001 2.15238 A39 2.12366 -0.00001 0.00003 -0.00004 -0.00001 2.12366 A40 2.06432 -0.00000 0.00003 -0.00002 0.00001 2.06433 A41 2.10744 -0.00001 0.00001 -0.00002 -0.00001 2.10744 A42 2.11049 0.00001 -0.00004 0.00004 -0.00000 2.11049 A43 2.23083 -0.00001 0.00001 -0.00002 -0.00001 2.23082 A44 2.04366 0.00000 -0.00000 -0.00000 -0.00001 2.04366 A45 2.00859 0.00001 -0.00001 0.00003 0.00002 2.00861 A46 1.96583 0.00000 -0.00000 0.00000 0.00000 1.96583 A47 2.18992 -0.00000 0.00000 -0.00001 -0.00000 2.18991 A48 2.12626 0.00000 -0.00000 0.00000 -0.00000 2.12626 A49 1.94564 0.00000 -0.00001 0.00001 -0.00001 1.94563 A50 2.10104 0.00000 -0.00001 0.00001 -0.00000 2.10104 A51 2.23646 -0.00000 0.00003 -0.00001 0.00001 2.23647 A52 1.99986 0.00000 0.00000 0.00001 0.00001 1.99988 A53 2.09330 0.00000 -0.00002 0.00000 -0.00001 2.09328 A54 2.18996 -0.00000 0.00002 -0.00001 0.00000 2.18997 A55 2.12398 0.00000 0.00001 0.00001 0.00002 2.12400 A56 2.08060 -0.00000 -0.00000 -0.00001 -0.00001 2.08060 A57 2.07860 -0.00000 -0.00001 -0.00000 -0.00001 2.07859 A58 2.10634 0.00000 0.00001 0.00000 0.00001 2.10635 A59 2.10617 0.00000 0.00000 0.00000 0.00001 2.10617 A60 2.07066 -0.00000 -0.00001 -0.00000 -0.00001 2.07065 A61 2.09028 -0.00000 0.00000 0.00000 0.00001 2.09029 A62 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A63 2.09176 0.00000 -0.00001 0.00000 -0.00000 2.09176 A64 2.09448 0.00000 -0.00001 -0.00000 -0.00001 2.09447 A65 2.09282 -0.00000 0.00001 -0.00000 0.00000 2.09282 A66 2.09588 0.00000 0.00000 0.00000 0.00001 2.09589 A67 2.09043 -0.00000 0.00001 0.00000 0.00001 2.09044 A68 2.09149 0.00000 -0.00001 -0.00000 -0.00001 2.09149 A69 2.10126 -0.00000 -0.00000 -0.00000 -0.00000 2.10126 A70 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A71 2.07582 -0.00000 -0.00000 -0.00000 -0.00001 2.07582 A72 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A73 3.14048 -0.00000 0.00002 -0.00002 -0.00000 3.14048 A74 3.14148 -0.00001 -0.00000 -0.00005 -0.00005 3.14143 D1 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D2 3.08547 -0.00000 0.00000 -0.00006 -0.00006 3.08541 D3 -0.00200 -0.00000 0.00001 0.00001 0.00002 -0.00198 D4 3.13038 0.00000 0.00010 -0.00000 0.00010 3.13048 D5 -2.87962 -0.00000 -0.00014 -0.00020 -0.00034 -2.87995 D6 -0.78462 -0.00000 -0.00016 -0.00019 -0.00035 -0.78496 D7 1.27751 -0.00000 -0.00025 -0.00015 -0.00040 1.27711 D8 0.00290 -0.00000 0.00002 -0.00002 -0.00001 0.00289 D9 3.13738 0.00000 -0.00001 0.00001 0.00000 3.13739 D10 -0.00578 0.00000 -0.00001 0.00000 -0.00000 -0.00578 D11 3.13525 0.00000 -0.00001 0.00001 -0.00001 3.13524 D12 -0.00472 -0.00000 0.00002 -0.00003 -0.00001 -0.00473 D13 -3.10424 -0.00000 0.00003 -0.00006 -0.00003 -3.10427 D14 0.00111 0.00000 -0.00002 0.00003 0.00001 0.00112 D15 -3.13351 -0.00000 0.00000 0.00000 0.00000 -3.13351 D16 0.00698 0.00000 -0.00000 0.00002 0.00001 0.00699 D17 -3.13408 0.00000 -0.00000 0.00002 0.00001 -3.13406 D18 3.10188 0.00000 -0.00002 0.00005 0.00003 3.10191 D19 -0.03917 0.00000 -0.00002 0.00005 0.00003 -0.03914 D20 1.78373 0.00000 -0.00008 0.00005 -0.00003 1.78370 D21 -0.33060 0.00000 -0.00008 0.00004 -0.00004 -0.33064 D22 -2.40938 -0.00000 -0.00009 0.00002 -0.00007 -2.40945 D23 -1.30667 0.00000 -0.00006 0.00001 -0.00005 -1.30672 D24 2.86218 0.00000 -0.00007 0.00001 -0.00006 2.86212 D25 0.78341 -0.00000 -0.00007 -0.00002 -0.00009 0.78331 D26 0.00991 0.00000 -0.00003 0.00002 -0.00001 0.00990 D27 -3.08216 0.00000 -0.00002 0.00006 0.00004 -3.08212 D28 -0.01171 -0.00000 0.00004 -0.00001 0.00003 -0.01168 D29 3.14111 -0.00000 -0.00001 -0.00001 -0.00002 3.14109 D30 1.14435 0.00000 -0.00001 -0.00009 -0.00010 1.14425 D31 -0.96272 0.00000 -0.00000 -0.00008 -0.00008 -0.96280 D32 -3.00897 -0.00000 0.00010 -0.00015 -0.00004 -3.00901 D33 -3.04949 0.00000 -0.00000 -0.00007 -0.00007 -3.04956 D34 1.12662 0.00000 0.00001 -0.00007 -0.00005 1.12656 D35 -0.91963 -0.00000 0.00012 -0.00013 -0.00002 -0.91964 D36 -0.96238 0.00000 0.00001 -0.00007 -0.00007 -0.96244 D37 -3.06945 0.00000 0.00002 -0.00007 -0.00005 -3.06950 D38 1.16749 -0.00000 0.00012 -0.00014 -0.00001 1.16747 D39 -0.05354 0.00000 0.00007 -0.00004 0.00003 -0.05351 D40 -3.13043 0.00000 0.00006 0.00003 0.00009 -3.13035 D41 1.98658 -0.00000 0.00008 -0.00007 0.00001 1.98659 D42 -1.09032 -0.00000 0.00007 -0.00000 0.00007 -1.09025 D43 -2.18378 0.00000 0.00006 -0.00004 0.00003 -2.18376 D44 1.02250 0.00000 0.00006 0.00003 0.00009 1.02259 D45 0.09609 0.00000 -0.00017 0.00021 0.00004 0.09613 D46 -3.02942 -0.00000 -0.00007 0.00014 0.00007 -3.02935 D47 -1.96385 0.00001 -0.00027 0.00028 0.00001 -1.96384 D48 1.19384 0.00000 -0.00018 0.00021 0.00003 1.19387 D49 2.22055 0.00000 -0.00021 0.00023 0.00001 2.22056 D50 -0.90496 0.00000 -0.00012 0.00016 0.00004 -0.90492 D51 -3.10337 0.00000 0.00003 0.00005 0.00008 -3.10329 D52 -0.03575 0.00000 -0.00004 0.00003 -0.00001 -0.03576 D53 -0.02460 0.00000 0.00004 -0.00001 0.00002 -0.02458 D54 3.04302 -0.00000 -0.00003 -0.00003 -0.00007 3.04295 D55 0.06354 0.00000 -0.00004 -0.00004 -0.00008 0.06346 D56 -3.12399 -0.00000 -0.00003 -0.00013 -0.00017 -3.12416 D57 -3.01421 0.00000 -0.00004 0.00002 -0.00002 -3.01423 D58 0.08145 -0.00000 -0.00004 -0.00007 -0.00011 0.08134 D59 -3.14111 0.00000 0.00000 0.00004 0.00004 -3.14107 D60 -0.06670 0.00000 -0.00002 0.00007 0.00005 -0.06665 D61 0.07157 0.00000 0.00007 0.00006 0.00013 0.07169 D62 -3.13721 0.00000 0.00005 0.00009 0.00014 -3.13707 D63 -3.10925 -0.00000 -0.00002 -0.00001 -0.00003 -3.10928 D64 0.10572 -0.00000 0.00002 -0.00009 -0.00007 0.10565 D65 0.10038 -0.00000 -0.00000 -0.00004 -0.00004 0.10034 D66 -2.96784 -0.00000 0.00004 -0.00012 -0.00008 -2.96792 D67 -0.04290 -0.00000 0.00001 -0.00005 -0.00004 -0.04294 D68 3.02178 0.00000 -0.00004 0.00003 -0.00000 3.02177 D69 3.04702 -0.00000 0.00002 0.00001 0.00003 3.04704 D70 -0.04751 0.00000 0.00001 0.00011 0.00012 -0.04739 D71 0.08387 0.00000 0.00019 -0.00002 0.00017 0.08404 D72 -3.11386 -0.00000 0.00018 -0.00008 0.00011 -3.11375 D73 -3.07354 0.00000 0.00010 0.00004 0.00014 -3.07340 D74 0.01192 0.00000 0.00009 -0.00001 0.00008 0.01200 D75 0.00822 0.00000 -0.00003 -0.00000 -0.00003 0.00818 D76 3.13786 0.00000 0.00003 -0.00001 0.00002 3.13788 D77 -3.12327 -0.00000 -0.00013 0.00001 -0.00012 -3.12339 D78 0.00637 -0.00000 -0.00007 0.00001 -0.00006 0.00631 D79 -3.06251 -0.00000 -0.00086 -0.00005 -0.00092 -3.06343 D80 0.07857 -0.00000 -0.00085 -0.00005 -0.00090 0.07767 D81 0.09162 -0.00000 -0.00092 -0.00005 -0.00097 0.09065 D82 -3.05048 -0.00000 -0.00090 -0.00005 -0.00095 -3.05143 D83 -3.13867 -0.00000 -0.00002 0.00000 -0.00001 -3.13869 D84 0.01013 -0.00000 -0.00009 -0.00000 -0.00009 0.01005 D85 0.00343 -0.00000 -0.00003 -0.00000 -0.00004 0.00339 D86 -3.13095 -0.00000 -0.00010 -0.00000 -0.00011 -3.13106 D87 3.13898 0.00000 0.00001 0.00000 0.00001 3.13900 D88 -0.00165 0.00000 0.00001 -0.00000 0.00001 -0.00164 D89 -0.00310 0.00000 0.00003 0.00000 0.00003 -0.00307 D90 3.13945 0.00000 0.00003 0.00000 0.00003 3.13947 D91 -0.00129 -0.00000 0.00001 -0.00000 0.00001 -0.00128 D92 -3.14035 -0.00000 -0.00001 -0.00000 -0.00001 -3.14037 D93 3.13324 0.00000 0.00008 0.00000 0.00008 3.13332 D94 -0.00583 0.00000 0.00006 0.00000 0.00006 -0.00577 D95 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00120 D96 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13786 0.00000 0.00003 0.00000 0.00004 3.13790 D98 -0.00252 0.00000 0.00002 0.00000 0.00002 -0.00250 D99 0.00154 -0.00000 -0.00001 -0.00000 -0.00001 0.00152 D100 -3.14084 -0.00000 -0.00001 0.00000 -0.00001 -3.14085 D101 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 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 3.14127 0.00000 -0.00001 0.00000 -0.00000 3.14126 D105 -3.14016 -0.00000 -0.00001 -0.00000 -0.00002 -3.14017 D106 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002972 0.000006 NO RMS Displacement 0.000484 0.000004 NO Predicted change in Energy=-1.127101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190529 5.345619 7.723637 2 9 0 -0.336429 7.413801 1.485086 3 9 0 2.979350 10.159715 4.813200 4 8 0 2.744557 5.924260 5.047815 5 1 0 1.795856 5.745434 5.009822 6 7 0 5.129408 6.100897 1.596285 7 7 0 4.904402 8.156652 2.513679 8 7 0 4.749917 7.197499 3.451348 9 7 0 1.894640 7.714922 8.751475 10 7 0 -0.119479 9.171892 15.933913 11 6 0 5.129886 7.448374 1.423304 12 6 0 4.882129 5.981779 2.885565 13 6 0 4.434970 7.540263 4.813187 14 6 0 2.941396 7.315438 5.143759 15 6 0 2.030125 8.098807 4.136585 16 6 0 1.210918 7.396963 3.247166 17 6 0 0.444816 8.102495 2.331160 18 6 0 0.410816 9.500277 2.326256 19 6 0 1.257305 10.162785 3.183690 20 6 0 2.069705 9.490847 4.049863 21 6 0 2.591462 7.835552 6.478574 22 6 0 2.218970 7.113435 7.600819 23 6 0 1.742603 5.493597 9.348977 24 6 0 1.636211 6.833525 9.730311 25 6 0 1.262052 7.312866 11.069928 26 6 0 1.074630 6.430440 12.141619 27 6 0 0.719012 6.904464 13.393815 28 6 0 0.545948 8.280183 13.593251 29 6 0 0.733875 9.171576 12.528743 30 6 0 1.088955 8.687323 11.280747 31 6 0 0.178906 8.772829 14.884404 32 1 0 5.307517 7.922986 0.467904 33 1 0 4.790084 5.063551 3.447292 34 1 0 1.201669 6.314466 3.200762 35 1 0 -0.324658 10.005885 1.702369 36 1 0 2.610092 8.912474 6.609785 37 1 0 1.568834 4.612133 9.950809 38 1 0 1.211459 5.362305 12.009533 39 1 0 0.576257 6.217039 14.220413 40 1 0 0.599815 10.236304 12.686442 41 1 0 1.236613 9.368169 10.449939 42 1 0 4.694408 8.587427 4.956112 43 1 0 5.025475 6.918754 5.491652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041478 0.000000 3 F 5.680528 5.441579 0.000000 4 O 2.793169 4.940066 4.248442 0.000000 5 H 2.771355 4.444530 4.574407 0.966155 0.000000 6 N 6.837535 5.622406 5.607610 4.199020 4.784470 7 N 6.512348 5.392230 3.606367 4.008785 4.659159 8 N 5.313414 5.457462 3.710023 2.862047 3.641951 9 N 2.599537 7.607151 4.760633 4.200705 4.229493 10 N 9.348002 14.557011 11.586579 11.715671 11.607967 11 C 7.263304 5.466773 4.844334 4.598891 5.184484 12 C 5.572823 5.589756 4.979106 3.041028 3.754119 13 C 4.280735 5.818806 2.996725 2.350322 3.197656 14 C 3.331630 4.913217 2.863672 1.408307 1.948106 15 C 4.524678 3.619429 2.367737 2.463617 2.521069 16 C 5.020601 2.345100 3.634916 2.786259 2.485288 17 C 6.302911 1.341822 4.100798 4.172977 3.815269 18 C 7.039906 2.370512 3.635535 5.063707 4.818579 19 C 6.684842 3.603076 2.370812 4.863330 4.810175 20 C 5.540228 4.084322 1.362909 3.764556 3.876162 21 C 2.812595 5.803908 2.885423 2.392394 2.675597 22 C 1.772305 6.634943 4.198669 2.864996 2.960358 23 C 1.692414 8.357651 6.623857 4.437271 4.346783 24 C 2.558881 8.497750 6.086505 4.897035 4.846901 25 C 3.991214 9.717743 7.085218 6.355461 6.282251 26 C 4.684083 10.794433 8.440449 7.305267 7.200828 27 C 6.061871 11.966253 9.451601 8.644035 8.531957 28 C 6.765256 12.171149 9.302870 9.132838 9.036730 29 C 6.312593 11.233775 8.096184 8.399535 8.330692 30 C 5.003347 9.980408 6.897152 7.016051 6.962681 31 C 8.189565 13.477917 10.544908 10.557243 10.454043 32 H 8.306870 5.757435 5.413401 5.615982 6.140237 33 H 5.012422 5.971186 5.578114 2.736179 3.445557 34 H 4.730000 2.553004 4.532775 2.438108 1.987348 35 H 8.018722 2.601202 4.540639 6.105060 5.795452 36 H 3.760206 6.098406 2.218035 3.374501 3.640468 37 H 2.425861 9.118543 7.691570 5.209927 5.074373 38 H 4.396335 10.833678 8.827673 7.150643 7.034506 39 H 6.750804 12.823954 10.479276 9.429941 9.302947 40 H 7.146929 11.589368 8.225327 9.030075 8.973791 41 H 4.952129 9.309276 5.952858 6.581592 6.559866 42 H 4.943472 6.223724 2.331081 3.301937 4.059730 43 H 3.936169 6.711756 3.892397 2.527568 3.469767 6 7 8 9 10 6 N 0.000000 7 N 2.262381 0.000000 8 N 2.188106 1.350209 0.000000 9 N 8.016579 6.940021 6.042489 0.000000 10 N 15.573997 14.365681 13.543399 7.600451 0.000000 11 C 1.358535 1.319628 2.078528 8.014983 15.526884 12 C 1.318172 2.206552 1.347430 6.807186 14.333607 13 C 3.592001 2.426529 1.439195 4.689765 12.127480 14 C 4.341321 3.387972 2.479699 3.777685 11.368501 15 C 4.477758 3.301308 2.946043 4.632810 12.039488 16 C 4.445194 3.841478 3.550491 5.555717 12.879204 17 C 5.147023 4.463648 4.539574 6.593379 13.656388 18 C 5.861207 4.693907 5.039485 6.831739 13.621945 19 C 5.831978 4.216017 4.589434 6.115428 12.862566 20 C 5.183974 3.489333 3.577877 5.028888 12.088214 21 C 5.769484 4.601434 3.772286 2.380376 9.926653 22 C 6.749096 5.846267 4.861159 1.338277 8.896407 23 C 8.481950 7.988125 6.835879 2.305300 7.769079 24 C 8.882654 8.031906 7.018049 1.342299 6.858213 25 C 10.304135 9.337456 8.379813 2.436604 5.387296 26 C 11.302826 10.504484 9.466621 3.716905 4.829384 27 C 12.620579 11.724455 10.732507 4.856981 3.506621 28 C 13.026303 11.906650 11.031942 5.057795 2.591647 29 C 12.176552 10.896095 10.120507 4.211529 3.510470 30 C 10.807574 9.576050 8.770502 2.826996 4.831881 31 C 14.429857 13.256878 12.413322 6.455674 1.161789 32 H 2.150575 2.098165 3.120607 8.961504 16.438050 33 H 2.148826 3.232952 2.134330 6.599070 14.032034 34 H 4.248186 4.192370 3.665051 5.766445 13.116533 35 H 6.708727 5.605439 6.057827 7.737162 14.257436 36 H 6.275914 4.755336 4.182788 2.555942 9.718910 37 H 9.202834 8.888224 7.684164 3.342431 7.709691 38 H 11.150407 10.564916 9.440929 4.076333 5.628953 39 H 13.420629 12.631016 11.591096 5.821604 3.485870 40 H 12.673215 11.240086 10.570934 4.849526 3.492338 41 H 10.208629 8.826363 8.126216 2.459879 5.652564 42 H 4.202439 2.489005 2.049218 4.796326 12.001134 43 H 3.981655 3.227286 2.077612 4.589386 11.856981 11 12 13 14 15 11 C 0.000000 12 C 2.085783 0.000000 13 C 3.461598 2.518839 0.000000 14 C 4.318442 3.262596 1.546152 0.000000 15 C 4.170548 3.765738 2.559891 1.567954 0.000000 16 C 4.322895 3.951112 3.587126 2.568709 1.398125 17 C 4.816841 4.949197 4.732642 3.842276 2.402661 18 C 5.224485 5.717105 5.120576 4.372147 2.804206 19 C 5.046174 5.541574 4.430625 3.845181 2.401097 20 C 4.520533 4.645307 3.159418 2.586282 1.395301 21 C 5.670032 4.646865 2.501846 1.474688 2.422667 22 C 6.837200 5.532331 3.586604 2.569017 3.606596 23 C 8.838050 7.202128 5.657833 4.737095 5.834279 24 C 9.032728 7.623123 5.701810 4.792933 5.748554 25 C 10.394030 9.047682 7.018969 6.159520 7.019892 26 C 11.504937 10.018627 8.138151 7.296443 8.232678 27 C 12.768900 11.340469 9.372287 8.554024 9.425592 28 C 13.031194 11.778781 9.631277 8.835317 9.574143 29 C 12.067523 10.971495 8.711435 7.928203 8.559171 30 C 10.725358 9.601418 7.371628 6.555626 7.229882 31 C 14.403736 13.186448 11.002850 10.229150 10.926890 32 H 1.081479 3.129588 4.448516 5.275533 4.922543 33 H 3.146327 1.080348 2.850593 3.371445 4.159961 34 H 4.458250 3.708883 3.815328 2.793534 2.178526 35 H 6.030819 6.686106 6.197623 5.454243 3.886818 36 H 5.949163 5.255564 2.905325 2.193062 2.667421 37 H 9.666628 7.922848 6.571441 5.683266 6.795210 38 H 11.479286 9.854155 8.180582 7.344813 8.375080 39 H 13.638832 12.127435 10.253609 9.443835 10.360423 40 H 12.456018 11.510708 9.163253 8.420602 8.928311 41 H 10.016154 9.054126 6.733774 5.939322 6.488404 42 H 3.737354 3.333438 1.088250 2.173986 2.829978 43 H 4.104005 2.773114 1.093291 2.149831 3.492972 16 17 18 19 20 16 C 0.000000 17 C 1.386995 0.000000 18 C 2.431495 1.398203 0.000000 19 C 2.766940 2.373129 1.375010 0.000000 20 C 2.401289 2.742576 2.392242 1.364459 0.000000 21 C 3.541223 4.677648 4.976773 4.248794 2.985108 22 C 4.477818 5.647580 6.065265 5.452922 4.275939 23 C 6.413859 7.598707 8.194251 7.749038 6.645721 24 C 6.521465 7.601127 7.964495 7.354304 6.286236 25 C 7.823381 8.812346 9.053240 8.385392 7.394404 26 C 8.947851 9.971837 10.305624 9.706094 8.708202 27 C 10.170498 11.130714 11.372075 10.730940 9.788932 28 C 10.404987 11.263946 11.333669 10.602319 9.739805 29 C 9.461739 10.257543 10.212891 9.412040 8.589399 30 C 8.137465 8.991776 9.016855 8.232111 7.341199 31 C 11.763646 12.573940 12.581336 11.832228 11.021703 32 H 4.978264 5.210548 5.469826 5.366229 5.076617 33 H 4.277300 5.418699 6.333976 6.209042 5.231110 34 H 1.083530 2.127460 3.396999 3.848759 3.400567 35 H 3.398656 2.147175 1.088943 2.172909 3.392486 36 H 3.944829 4.863242 4.850871 3.889915 2.679503 37 H 7.267889 8.456068 9.130649 8.757892 7.672932 38 H 8.995494 10.087978 10.560762 10.047000 9.007652 39 H 11.054735 12.038545 12.340097 11.740613 10.788341 40 H 9.875993 10.573979 10.388017 9.525754 8.792427 41 H 7.467681 8.254905 8.166616 7.309598 6.455236 42 H 4.058621 5.018423 5.108678 4.175753 2.920021 43 H 4.451657 5.689675 6.162716 5.481746 4.175045 21 22 23 24 25 21 C 0.000000 22 C 1.385509 0.000000 23 C 3.800595 2.430403 0.000000 24 C 3.534169 2.225465 1.397191 0.000000 25 C 4.808436 3.604190 2.549969 1.471168 0.000000 26 C 6.028697 4.732321 3.020383 2.508437 1.400829 27 C 7.224510 5.987683 4.404430 3.777241 2.421185 28 C 7.416229 6.330051 5.216408 4.266591 2.795652 29 C 6.468395 5.543094 4.965479 3.756583 2.421140 30 C 5.103322 4.158837 3.789311 2.477884 1.401263 31 C 8.795276 7.743776 6.621138 5.696430 4.225509 32 H 6.596420 7.814919 9.873398 10.022853 11.364019 33 H 4.659035 5.297588 6.655972 7.249555 8.695459 34 H 3.871599 4.586256 6.226313 6.564545 7.932478 35 H 6.002186 7.044715 9.116190 8.851933 9.875280 36 H 1.085046 2.090853 4.465919 3.874036 4.926340 37 H 4.846917 3.493084 1.081376 2.233325 2.939472 38 H 6.213925 4.849567 2.716231 2.745862 2.165665 39 H 8.161906 6.879031 5.061089 4.654522 3.405394 40 H 6.947509 6.183651 5.910830 4.625120 3.405608 41 H 4.467244 3.763820 4.059612 2.664951 2.146929 42 H 2.702885 3.910872 6.130432 5.934788 7.126311 43 H 2.781898 3.516100 5.261870 5.427762 6.740611 26 27 28 29 30 26 C 0.000000 27 C 1.385337 0.000000 28 C 2.410039 1.400832 0.000000 29 C 2.789230 2.426596 1.401098 0.000000 30 C 2.415538 2.789355 2.410040 1.384947 0.000000 31 C 3.716447 2.450379 1.429858 2.452779 3.717774 32 H 12.506823 13.753943 13.966920 12.959206 11.631769 33 H 9.553235 10.903941 11.458617 10.761109 9.391118 34 H 8.942511 10.221516 10.597067 9.766941 8.421954 35 H 11.122937 12.140756 12.046953 10.909946 9.771500 36 H 6.254544 7.323343 7.309533 6.214611 4.917564 37 H 2.889659 4.222709 5.269561 5.303906 4.313489 38 H 1.084934 2.130023 3.386013 3.874044 3.406153 39 H 2.148325 1.084526 2.156575 3.408208 3.873861 40 H 3.873871 3.408187 2.156759 1.084659 2.148157 41 H 3.393857 3.873520 3.397225 2.147747 1.084249 42 H 8.329879 9.477920 9.586672 8.565734 7.280816 43 H 7.750464 8.999445 9.357113 8.544805 7.220640 31 32 33 34 35 31 C 0.000000 32 H 15.325154 0.000000 33 H 12.877470 4.161833 0.000000 34 H 11.983199 5.187854 3.808187 0.000000 35 H 13.249152 6.130560 7.323388 4.266313 0.000000 36 H 8.625513 6.780700 5.437641 4.511623 5.821600 37 H 6.601792 10.717507 7.271586 6.971074 10.035667 38 H 4.578507 12.511753 9.284815 8.860087 11.408774 39 H 2.670363 14.643312 11.625275 11.037814 13.109860 40 H 2.673940 13.296863 11.387608 10.282080 11.025316 41 H 4.597570 10.876665 8.955108 7.866186 8.908660 42 H 10.908488 4.578362 3.834500 4.521817 6.147348 43 H 10.730826 5.130894 2.770667 4.498314 7.246583 36 37 38 39 40 36 H 0.000000 37 H 5.544329 0.000000 38 H 6.611895 2.220095 0.000000 39 H 8.326074 4.668025 2.453985 0.000000 40 H 6.536015 6.328821 4.958647 4.302106 0.000000 41 H 4.103765 4.793681 4.298827 4.958040 2.482159 42 H 2.680423 7.107683 8.501946 10.411781 8.901825 43 H 3.325541 6.095321 7.710514 9.822384 9.075109 41 42 43 41 H 0.000000 42 H 6.538199 0.000000 43 H 6.703710 1.783502 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): 0.3176191 0.0584440 0.0553736 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 2805.3884416744 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000721 -0.000374 0.000194 Rot= 1.000000 0.000006 -0.000002 -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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2852. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910876 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000000099 -0.000011248 0.000001698 2 9 0.000001784 0.000000967 0.000004106 3 9 0.000007389 0.000006991 0.000007037 4 8 -0.000022347 -0.000029619 -0.000000326 5 1 0.000018393 0.000002598 0.000001689 6 7 -0.000005319 -0.000006194 0.000004600 7 7 -0.000002023 -0.000000727 -0.000005980 8 7 -0.000006475 -0.000002106 0.000009591 9 7 -0.000000866 -0.000003323 -0.000005016 10 7 -0.000001095 0.000000611 0.000004988 11 6 0.000004673 0.000009674 -0.000000734 12 6 0.000004303 -0.000003865 -0.000011362 13 6 0.000005507 -0.000003934 0.000001458 14 6 -0.000002565 0.000043725 -0.000015245 15 6 0.000009464 -0.000018050 0.000009083 16 6 -0.000000333 0.000003951 -0.000003055 17 6 -0.000005543 -0.000008644 -0.000006867 18 6 -0.000005369 0.000002884 -0.000000042 19 6 0.000009371 0.000007940 0.000008582 20 6 -0.000018038 -0.000004177 -0.000017045 21 6 -0.000003893 -0.000006253 0.000011236 22 6 0.000003925 0.000014280 -0.000000780 23 6 0.000002523 0.000000140 -0.000001672 24 6 0.000001249 0.000000871 -0.000000170 25 6 0.000000659 -0.000003599 0.000002557 26 6 0.000000586 -0.000004071 -0.000000827 27 6 0.000000902 -0.000004881 0.000003534 28 6 -0.000001646 0.000001249 0.000005806 29 6 0.000001017 0.000004380 -0.000004522 30 6 0.000001255 0.000005970 0.000003775 31 6 0.000005738 -0.000002584 -0.000010088 32 1 -0.000001815 -0.000000107 0.000001513 33 1 -0.000000143 0.000004277 0.000000348 34 1 0.000000798 0.000001262 0.000004295 35 1 -0.000000179 -0.000002132 -0.000000043 36 1 -0.000002078 -0.000001101 -0.000002204 37 1 0.000001652 0.000001738 -0.000000781 38 1 -0.000000661 0.000003111 0.000001954 39 1 0.000001661 0.000000610 -0.000002146 40 1 0.000001012 -0.000001845 -0.000000714 41 1 -0.000000390 -0.000000988 0.000001767 42 1 -0.000000024 -0.000001875 0.000000200 43 1 -0.000003157 0.000004093 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043725 RMS 0.000007518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027124 RMS 0.000003337 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= -1.48D-08 DEPred=-1.13D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.07D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00299 0.00427 0.00942 0.01198 Eigenvalues --- 0.01307 0.01488 0.01571 0.01702 0.01760 Eigenvalues --- 0.01797 0.01835 0.02000 0.02031 0.02046 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02181 0.02189 0.02208 0.02215 0.02224 Eigenvalues --- 0.02286 0.02304 0.02357 0.02363 0.02458 Eigenvalues --- 0.02514 0.02521 0.02636 0.03474 0.04619 Eigenvalues --- 0.05541 0.06389 0.06930 0.07279 0.07781 Eigenvalues --- 0.08054 0.08294 0.09455 0.12724 0.13412 Eigenvalues --- 0.15692 0.15828 0.15978 0.15985 0.16000 Eigenvalues --- 0.16002 0.16007 0.16009 0.16078 0.16269 Eigenvalues --- 0.16592 0.17479 0.20579 0.22019 0.22342 Eigenvalues --- 0.22896 0.23316 0.23582 0.23759 0.23818 Eigenvalues --- 0.23926 0.24295 0.24556 0.24984 0.25000 Eigenvalues --- 0.25051 0.25105 0.25447 0.25875 0.26539 Eigenvalues --- 0.27568 0.28363 0.31104 0.33136 0.34348 Eigenvalues --- 0.34596 0.34823 0.34975 0.35197 0.35326 Eigenvalues --- 0.35372 0.35449 0.35480 0.35532 0.35695 Eigenvalues --- 0.35820 0.35869 0.36467 0.36696 0.38858 Eigenvalues --- 0.40039 0.41137 0.41743 0.42347 0.42466 Eigenvalues --- 0.43895 0.44366 0.45249 0.45613 0.45963 Eigenvalues --- 0.46588 0.46716 0.47098 0.47687 0.48868 Eigenvalues --- 0.49163 0.50300 0.51779 0.52332 0.52443 Eigenvalues --- 0.53884 0.54397 0.55777 0.57074 0.59943 Eigenvalues --- 0.62680 0.68969 1.27204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.87564098D-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: 2.23378 -1.23378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066839 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34917 0.00001 0.00003 0.00001 0.00004 3.34921 R2 3.19820 -0.00000 0.00004 -0.00002 0.00002 3.19822 R3 2.53568 -0.00000 -0.00001 -0.00000 -0.00002 2.53566 R4 2.57553 0.00001 0.00003 0.00001 0.00004 2.57556 R5 1.82577 -0.00002 0.00002 -0.00002 -0.00001 1.82576 R6 2.66131 0.00003 -0.00002 0.00005 0.00003 2.66134 R7 2.56726 0.00001 -0.00001 0.00001 0.00000 2.56726 R8 2.49098 -0.00000 -0.00002 0.00001 -0.00002 2.49097 R9 2.55153 0.00000 -0.00000 0.00001 0.00000 2.55153 R10 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49373 R11 2.54627 0.00000 0.00002 -0.00000 0.00002 2.54629 R12 2.71969 -0.00000 -0.00002 0.00001 -0.00001 2.71967 R13 2.52898 -0.00000 -0.00001 -0.00000 -0.00001 2.52896 R14 2.53658 0.00000 -0.00001 0.00000 -0.00000 2.53657 R15 2.19546 0.00001 -0.00000 0.00000 0.00000 2.19547 R16 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 -0.00001 -0.00000 2.04156 R18 2.92180 -0.00000 -0.00002 0.00000 -0.00001 2.92179 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00001 2.05649 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00001 2.06601 R21 2.96300 -0.00001 0.00007 -0.00006 0.00001 2.96301 R22 2.78676 0.00000 0.00002 0.00000 0.00002 2.78678 R23 2.64207 -0.00000 0.00000 -0.00000 -0.00000 2.64207 R24 2.63674 0.00001 -0.00001 0.00002 0.00000 2.63674 R25 2.62104 0.00000 0.00000 -0.00000 0.00000 2.62104 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R27 2.64222 0.00001 0.00001 0.00001 0.00002 2.64224 R28 2.59839 0.00001 -0.00000 0.00001 0.00001 2.59840 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57845 -0.00001 -0.00000 -0.00001 -0.00001 2.57845 R31 2.61823 -0.00001 0.00001 -0.00001 -0.00000 2.61823 R32 2.05044 -0.00000 -0.00001 0.00000 -0.00001 2.05043 R33 2.64031 0.00000 -0.00001 0.00001 -0.00001 2.64030 R34 2.04351 -0.00000 -0.00000 -0.00000 -0.00001 2.04350 R35 2.78011 0.00000 0.00002 0.00000 0.00002 2.78012 R36 2.64718 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64800 0.00000 0.00001 0.00000 0.00002 2.64802 R38 2.61791 -0.00000 -0.00002 0.00000 -0.00001 2.61789 R39 2.05023 -0.00000 -0.00000 -0.00001 -0.00001 2.05022 R40 2.64719 0.00000 0.00001 -0.00000 0.00001 2.64720 R41 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R42 2.64769 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70204 -0.00001 -0.00001 -0.00000 -0.00002 2.70202 R44 2.61717 -0.00000 -0.00001 -0.00000 -0.00001 2.61716 R45 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R46 2.04893 -0.00000 -0.00000 -0.00000 -0.00001 2.04893 A1 1.55438 -0.00000 -0.00001 -0.00000 -0.00001 1.55437 A2 1.89944 0.00000 -0.00000 0.00001 0.00001 1.89945 A3 1.78671 -0.00000 0.00001 -0.00000 0.00000 1.78671 A4 1.78451 0.00000 -0.00001 0.00002 0.00000 1.78451 A5 1.91570 -0.00000 0.00001 -0.00002 -0.00001 1.91569 A6 2.10946 -0.00000 -0.00001 0.00000 -0.00001 2.10945 A7 2.25710 0.00001 0.00001 0.00002 0.00003 2.25713 A8 1.95900 0.00000 0.00000 0.00001 0.00001 1.95901 A9 2.01207 -0.00000 0.00001 -0.00001 -0.00000 2.01206 A10 2.15056 0.00000 0.00001 -0.00000 0.00001 2.15057 A11 2.12054 -0.00000 -0.00002 0.00001 -0.00001 2.12053 A12 1.92577 0.00000 -0.00001 0.00001 0.00000 1.92578 A13 2.21598 0.00000 -0.00002 0.00001 -0.00001 2.21597 A14 2.14144 -0.00000 0.00003 -0.00003 0.00000 2.14144 A15 1.95959 -0.00000 -0.00001 0.00000 -0.00001 1.95958 A16 1.87683 -0.00000 0.00004 -0.00002 0.00002 1.87685 A17 1.91095 0.00000 -0.00001 0.00002 0.00001 1.91096 A18 1.91998 0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.88221 -0.00000 -0.00003 0.00001 -0.00002 1.88219 A20 1.91426 -0.00000 0.00002 -0.00002 0.00000 1.91426 A21 1.83806 -0.00000 -0.00001 -0.00001 -0.00002 1.83804 A22 1.94824 -0.00000 -0.00001 0.00000 -0.00001 1.94822 A23 1.95725 -0.00000 0.00004 -0.00004 0.00000 1.95725 A24 1.92990 0.00000 0.00001 0.00003 0.00004 1.92994 A25 1.95138 -0.00000 0.00005 -0.00001 0.00004 1.95142 A26 1.84139 0.00000 -0.00006 0.00002 -0.00004 1.84135 A27 2.09251 0.00000 -0.00004 0.00003 -0.00002 2.09249 A28 2.11985 0.00000 0.00001 0.00000 0.00002 2.11987 A29 2.06906 -0.00000 0.00002 -0.00002 0.00000 2.06906 A30 2.08107 0.00000 -0.00002 0.00001 -0.00001 2.08106 A31 2.13383 -0.00001 -0.00001 -0.00001 -0.00002 2.13382 A32 2.06598 0.00000 0.00002 -0.00000 0.00002 2.06600 A33 2.06796 -0.00000 0.00001 -0.00001 0.00001 2.06797 A34 2.09062 0.00000 -0.00002 0.00001 -0.00001 2.09062 A35 2.12266 -0.00000 0.00001 -0.00001 0.00000 2.12266 A36 2.05389 0.00000 0.00001 0.00001 0.00002 2.05390 A37 2.07442 -0.00000 0.00000 -0.00001 -0.00001 2.07441 A38 2.15238 0.00000 -0.00001 0.00000 -0.00001 2.15237 A39 2.12366 -0.00001 -0.00001 -0.00002 -0.00003 2.12363 A40 2.06433 -0.00000 0.00001 -0.00001 -0.00000 2.06432 A41 2.10744 -0.00000 -0.00001 -0.00001 -0.00002 2.10742 A42 2.11049 0.00001 -0.00000 0.00003 0.00003 2.11051 A43 2.23082 -0.00000 -0.00002 0.00001 -0.00001 2.23081 A44 2.04366 -0.00000 -0.00001 -0.00001 -0.00001 2.04364 A45 2.00861 0.00000 0.00003 -0.00000 0.00002 2.00863 A46 1.96583 -0.00000 0.00000 -0.00000 -0.00000 1.96582 A47 2.18991 -0.00000 -0.00000 0.00000 -0.00000 2.18991 A48 2.12626 0.00000 -0.00000 0.00000 0.00000 2.12626 A49 1.94563 0.00000 -0.00001 0.00001 0.00000 1.94563 A50 2.10104 -0.00000 -0.00000 -0.00001 -0.00001 2.10103 A51 2.23647 -0.00000 0.00002 -0.00000 0.00001 2.23648 A52 1.99988 -0.00000 0.00002 -0.00001 0.00000 1.99988 A53 2.09328 0.00000 -0.00002 0.00001 -0.00001 2.09327 A54 2.18997 -0.00000 0.00000 0.00000 0.00001 2.18997 A55 2.12400 0.00000 0.00002 -0.00000 0.00002 2.12401 A56 2.08060 -0.00000 -0.00001 0.00000 -0.00001 2.08059 A57 2.07859 0.00000 -0.00001 0.00000 -0.00001 2.07858 A58 2.10635 -0.00000 0.00001 -0.00000 0.00001 2.10635 A59 2.10617 0.00000 0.00001 0.00001 0.00002 2.10619 A60 2.07065 -0.00000 -0.00002 -0.00001 -0.00002 2.07062 A61 2.09029 -0.00000 0.00001 -0.00000 0.00000 2.09029 A62 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 -0.00001 0.00001 0.00000 2.09176 A64 2.09447 0.00000 -0.00002 0.00001 -0.00001 2.09447 A65 2.09282 -0.00000 0.00000 -0.00001 -0.00000 2.09282 A66 2.09589 -0.00000 0.00001 -0.00000 0.00001 2.09590 A67 2.09044 -0.00000 0.00001 -0.00001 0.00000 2.09044 A68 2.09149 0.00000 -0.00001 0.00001 -0.00000 2.09149 A69 2.10126 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A70 2.10622 0.00000 0.00000 0.00000 0.00001 2.10623 A71 2.07582 0.00000 -0.00001 0.00000 -0.00000 2.07581 A72 2.10114 -0.00000 0.00001 -0.00001 -0.00000 2.10114 A73 3.14048 -0.00000 -0.00000 -0.00001 -0.00001 3.14047 A74 3.14143 -0.00000 -0.00007 0.00003 -0.00004 3.14139 D1 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D2 3.08541 -0.00000 -0.00008 0.00002 -0.00006 3.08535 D3 -0.00198 -0.00000 0.00002 -0.00001 0.00001 -0.00196 D4 3.13048 0.00000 0.00012 0.00001 0.00013 3.13060 D5 -2.87995 -0.00000 -0.00042 0.00020 -0.00022 -2.88017 D6 -0.78496 -0.00000 -0.00043 0.00024 -0.00019 -0.78515 D7 1.27711 0.00000 -0.00049 0.00024 -0.00025 1.27686 D8 0.00289 -0.00000 -0.00001 -0.00002 -0.00003 0.00286 D9 3.13739 0.00000 0.00000 -0.00001 -0.00000 3.13738 D10 -0.00578 0.00000 -0.00001 0.00005 0.00004 -0.00574 D11 3.13524 0.00000 -0.00001 0.00001 0.00000 3.13525 D12 -0.00473 -0.00000 -0.00002 0.00004 0.00002 -0.00471 D13 -3.10427 -0.00000 -0.00004 0.00001 -0.00003 -3.10430 D14 0.00112 0.00000 0.00002 -0.00001 0.00000 0.00112 D15 -3.13351 -0.00000 0.00000 -0.00002 -0.00002 -3.13353 D16 0.00699 -0.00000 0.00002 -0.00006 -0.00004 0.00695 D17 -3.13406 0.00000 0.00002 -0.00002 -0.00001 -3.13407 D18 3.10191 -0.00000 0.00004 -0.00002 0.00002 3.10193 D19 -0.03914 0.00000 0.00004 0.00001 0.00005 -0.03909 D20 1.78370 0.00000 -0.00004 0.00003 -0.00001 1.78368 D21 -0.33064 0.00000 -0.00005 0.00003 -0.00002 -0.33066 D22 -2.40945 0.00000 -0.00009 0.00005 -0.00004 -2.40949 D23 -1.30672 0.00000 -0.00006 -0.00001 -0.00008 -1.30680 D24 2.86212 -0.00000 -0.00007 -0.00001 -0.00008 2.86204 D25 0.78331 -0.00000 -0.00011 0.00001 -0.00010 0.78321 D26 0.00990 0.00000 -0.00002 0.00000 -0.00001 0.00989 D27 -3.08212 0.00000 0.00005 -0.00001 0.00004 -3.08208 D28 -0.01168 -0.00000 0.00004 -0.00001 0.00003 -0.01166 D29 3.14109 -0.00000 -0.00002 -0.00001 -0.00004 3.14105 D30 1.14425 0.00000 -0.00012 0.00023 0.00010 1.14436 D31 -0.96280 0.00000 -0.00010 0.00021 0.00011 -0.96270 D32 -3.00901 -0.00000 -0.00006 0.00017 0.00011 -3.00890 D33 -3.04956 0.00000 -0.00009 0.00021 0.00012 -3.04944 D34 1.12656 0.00000 -0.00007 0.00019 0.00013 1.12669 D35 -0.91964 -0.00000 -0.00002 0.00015 0.00013 -0.91951 D36 -0.96244 0.00000 -0.00008 0.00019 0.00011 -0.96233 D37 -3.06950 0.00000 -0.00006 0.00018 0.00012 -3.06939 D38 1.16747 -0.00000 -0.00001 0.00013 0.00012 1.16759 D39 -0.05351 0.00000 0.00004 0.00004 0.00008 -0.05343 D40 -3.13035 0.00000 0.00011 -0.00002 0.00009 -3.13026 D41 1.98659 0.00000 0.00001 0.00006 0.00007 1.98666 D42 -1.09025 0.00000 0.00009 -0.00000 0.00008 -1.09016 D43 -2.18376 0.00000 0.00004 0.00008 0.00011 -2.18365 D44 1.02259 0.00000 0.00011 0.00002 0.00012 1.02271 D45 0.09613 0.00000 0.00005 0.00006 0.00011 0.09624 D46 -3.02935 0.00000 0.00008 0.00002 0.00011 -3.02924 D47 -1.96384 0.00001 0.00001 0.00010 0.00011 -1.96372 D48 1.19387 0.00000 0.00004 0.00006 0.00011 1.19398 D49 2.22056 0.00000 0.00002 0.00005 0.00007 2.22063 D50 -0.90492 0.00000 0.00005 0.00002 0.00007 -0.90485 D51 -3.10329 -0.00000 0.00010 -0.00005 0.00005 -3.10324 D52 -0.03576 0.00000 -0.00001 0.00001 -0.00000 -0.03576 D53 -0.02458 -0.00000 0.00003 0.00000 0.00004 -0.02454 D54 3.04295 0.00000 -0.00008 0.00007 -0.00002 3.04294 D55 0.06346 -0.00000 -0.00010 -0.00000 -0.00010 0.06336 D56 -3.12416 0.00000 -0.00021 0.00011 -0.00009 -3.12425 D57 -3.01423 -0.00000 -0.00002 -0.00006 -0.00009 -3.01431 D58 0.08134 0.00000 -0.00013 0.00005 -0.00008 0.08126 D59 -3.14107 0.00000 0.00005 -0.00000 0.00004 -3.14103 D60 -0.06665 0.00000 0.00006 -0.00005 0.00001 -0.06664 D61 0.07169 -0.00000 0.00016 -0.00006 0.00010 0.07179 D62 -3.13707 -0.00000 0.00017 -0.00011 0.00006 -3.13701 D63 -3.10928 -0.00000 -0.00004 -0.00001 -0.00005 -3.10933 D64 0.10565 -0.00000 -0.00008 0.00002 -0.00006 0.10559 D65 0.10034 0.00000 -0.00005 0.00003 -0.00002 0.10032 D66 -2.96792 -0.00000 -0.00010 0.00007 -0.00003 -2.96795 D67 -0.04294 -0.00000 -0.00005 0.00003 -0.00003 -0.04297 D68 3.02177 0.00000 -0.00000 -0.00001 -0.00001 3.02176 D69 3.04704 0.00000 0.00003 0.00005 0.00008 3.04713 D70 -0.04739 0.00000 0.00015 -0.00007 0.00008 -0.04731 D71 0.08404 -0.00000 0.00021 -0.00006 0.00014 0.08418 D72 -3.11375 -0.00000 0.00013 -0.00005 0.00008 -3.11367 D73 -3.07340 0.00000 0.00018 -0.00003 0.00015 -3.07325 D74 0.01200 -0.00000 0.00010 -0.00001 0.00009 0.01209 D75 0.00818 0.00000 -0.00004 0.00001 -0.00003 0.00816 D76 3.13788 0.00000 0.00003 0.00002 0.00004 3.13792 D77 -3.12339 -0.00000 -0.00014 -0.00001 -0.00015 -3.12354 D78 0.00631 -0.00000 -0.00008 -0.00001 -0.00008 0.00622 D79 -3.06343 -0.00000 -0.00113 -0.00012 -0.00125 -3.06468 D80 0.07767 -0.00000 -0.00111 -0.00012 -0.00122 0.07645 D81 0.09065 -0.00000 -0.00120 -0.00012 -0.00132 0.08933 D82 -3.05143 -0.00000 -0.00118 -0.00012 -0.00129 -3.05273 D83 -3.13869 -0.00000 -0.00002 -0.00000 -0.00002 -3.13871 D84 0.01005 -0.00000 -0.00011 -0.00002 -0.00012 0.00992 D85 0.00339 -0.00000 -0.00004 -0.00000 -0.00005 0.00335 D86 -3.13106 -0.00000 -0.00013 -0.00002 -0.00015 -3.13121 D87 3.13900 0.00000 0.00002 0.00000 0.00002 3.13902 D88 -0.00164 0.00000 0.00001 0.00001 0.00002 -0.00163 D89 -0.00307 0.00000 0.00004 0.00000 0.00005 -0.00303 D90 3.13947 0.00000 0.00004 0.00001 0.00004 3.13952 D91 -0.00128 -0.00000 0.00002 0.00000 0.00002 -0.00126 D92 -3.14037 -0.00000 -0.00002 -0.00000 -0.00002 -3.14039 D93 3.13332 0.00000 0.00010 0.00001 0.00012 3.13344 D94 -0.00577 0.00000 0.00007 0.00001 0.00008 -0.00569 D95 -0.00120 0.00000 0.00002 0.00000 0.00002 -0.00119 D96 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13790 0.00000 0.00005 0.00001 0.00005 3.13795 D98 -0.00250 0.00000 0.00003 0.00000 0.00003 -0.00247 D99 0.00152 -0.00000 -0.00002 -0.00000 -0.00002 0.00151 D100 -3.14085 0.00000 -0.00001 0.00000 -0.00001 -3.14086 D101 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D102 -0.00045 0.00000 0.00001 0.00000 0.00001 -0.00044 D103 0.00064 -0.00000 -0.00001 -0.00000 -0.00001 0.00062 D104 3.14126 -0.00000 -0.00001 -0.00000 -0.00001 3.14125 D105 -3.14017 -0.00000 -0.00002 -0.00000 -0.00002 -3.14019 D106 0.00045 -0.00000 -0.00001 -0.00001 -0.00002 0.00044 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004051 0.000006 NO RMS Displacement 0.000668 0.000004 NO Predicted change in Energy=-9.378236D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191178 5.345580 7.723809 2 9 0 -0.336663 7.413335 1.485327 3 9 0 2.979135 10.159720 4.813054 4 8 0 2.744713 5.924220 5.047844 5 1 0 1.796027 5.745288 5.010058 6 7 0 5.129452 6.101301 1.596140 7 7 0 4.904285 8.156958 2.513709 8 7 0 4.749894 7.197714 3.451304 9 7 0 1.894552 7.714885 8.751447 10 7 0 -0.119686 9.171990 15.933813 11 6 0 5.129815 7.448793 1.423272 12 6 0 4.882234 5.982050 2.885408 13 6 0 4.434974 7.540359 4.813170 14 6 0 2.941426 7.315433 5.143759 15 6 0 2.030036 8.098685 4.136596 16 6 0 1.210810 7.396713 3.247296 17 6 0 0.444640 8.102128 2.331254 18 6 0 0.410611 9.499917 2.326197 19 6 0 1.257114 10.162558 3.183519 20 6 0 2.069530 9.490722 4.049748 21 6 0 2.591406 7.835552 6.478564 22 6 0 2.219072 7.113413 7.600845 23 6 0 1.743197 5.493569 9.349145 24 6 0 1.636373 6.833495 9.730353 25 6 0 1.262102 7.312852 11.069943 26 6 0 1.073484 6.430359 12.141370 27 6 0 0.717813 6.904414 13.393532 28 6 0 0.545876 8.280245 13.593212 29 6 0 0.734965 9.171704 12.528962 30 6 0 1.090089 8.687418 11.280999 31 6 0 0.178781 8.772920 14.884329 32 1 0 5.307374 7.923508 0.467913 33 1 0 4.790288 5.063763 3.447050 34 1 0 1.201643 6.314212 3.200994 35 1 0 -0.324892 10.005432 1.702269 36 1 0 2.609839 8.912483 6.609705 37 1 0 1.569815 4.612101 9.951077 38 1 0 1.209315 5.362123 12.009098 39 1 0 0.574115 6.216926 14.219913 40 1 0 0.601770 10.236513 12.686840 41 1 0 1.238631 9.368314 10.450395 42 1 0 4.694364 8.587519 4.956187 43 1 0 5.025506 6.918817 5.491578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041608 0.000000 3 F 5.680609 5.441591 0.000000 4 O 2.793209 4.940026 4.248475 0.000000 5 H 2.771345 4.444601 4.574469 0.966152 0.000000 6 N 6.837609 5.622466 5.607420 4.199118 4.784695 7 N 6.512291 5.392410 3.606140 4.008829 4.659311 8 N 5.313355 5.457529 3.709910 2.862076 3.642058 9 N 2.599545 7.606953 4.760722 4.200706 4.229303 10 N 9.348030 14.556740 11.586612 11.715678 11.607784 11 C 7.263323 5.466945 4.844086 4.598973 5.184699 12 C 5.572881 5.589784 4.979009 3.041129 3.754313 13 C 4.280595 5.818866 2.996752 2.350310 3.197669 14 C 3.331644 4.913204 2.863697 1.408321 1.948119 15 C 4.524782 3.619419 2.367753 2.463621 2.521145 16 C 5.020701 2.345097 3.634940 2.786228 2.485360 17 C 6.303063 1.341813 4.100814 4.172945 3.815355 18 C 7.040110 2.370507 3.635535 5.063694 4.818685 19 C 6.685057 3.603083 2.370812 4.863349 4.810296 20 C 5.540372 4.084305 1.362930 3.764572 3.876245 21 C 2.812611 5.803815 2.885483 2.392416 2.675507 22 C 1.772324 6.634854 4.198746 2.865012 2.960221 23 C 1.692425 8.357688 6.623944 4.437306 4.346703 24 C 2.558889 8.497619 6.086593 4.897049 4.846737 25 C 3.991234 9.717561 7.085303 6.355479 6.282080 26 C 4.684104 10.793795 8.440608 7.305293 7.200486 27 C 6.061891 11.965628 9.451730 8.644051 8.531633 28 C 6.765291 12.170919 9.302922 9.132856 9.036560 29 C 6.312628 11.233971 8.096154 8.399546 8.330671 30 C 5.003386 9.980686 6.897136 7.016072 6.962699 31 C 8.189593 13.477663 10.544941 10.557251 10.453863 32 H 8.306890 5.757652 5.413094 5.616061 6.140463 33 H 5.012531 5.971137 5.578084 2.736294 3.445732 34 H 4.730041 2.553031 4.532786 2.438035 1.987380 35 H 8.018963 2.601186 4.540636 6.105049 5.795566 36 H 3.760226 6.098243 2.218093 3.374510 3.640368 37 H 2.425861 9.118689 7.691654 5.209965 5.074342 38 H 4.396365 10.832694 8.827925 7.150696 7.034031 39 H 6.750815 12.823049 10.479444 9.429954 9.302523 40 H 7.146966 11.589861 8.225222 9.030080 8.973870 41 H 4.952172 9.309991 5.952755 6.581613 6.560051 42 H 4.943262 6.223889 2.331162 3.301923 4.059745 43 H 3.935905 6.711739 3.892491 2.527477 3.469664 6 7 8 9 10 6 N 0.000000 7 N 2.262380 0.000000 8 N 2.188108 1.350210 0.000000 9 N 8.016648 6.939978 6.042513 0.000000 10 N 15.574063 14.365575 13.543398 7.600440 0.000000 11 C 1.358535 1.319627 2.078531 8.014978 15.526831 12 C 1.318162 2.206552 1.347439 6.807303 14.333729 13 C 3.592001 2.426514 1.439188 4.689800 12.127483 14 C 4.341333 3.387941 2.479682 3.777687 11.368486 15 C 4.477704 3.301283 2.946015 4.632764 12.039419 16 C 4.445240 3.841599 3.550541 5.555575 12.879036 17 C 5.146956 4.463712 4.539569 6.593259 13.656232 18 C 5.860975 4.693805 5.039382 6.831709 13.621893 19 C 5.831688 4.215796 4.589283 6.115493 12.862613 20 C 5.183771 3.489151 3.577761 5.028935 12.088228 21 C 5.769520 4.601389 3.772295 2.380370 9.926622 22 C 6.749160 5.846222 4.861159 1.338270 8.896397 23 C 8.482048 7.988072 6.835852 2.305298 7.769104 24 C 8.882743 8.031858 7.018057 1.342298 6.858223 25 C 10.304231 9.337405 8.379834 2.436606 5.387297 26 C 11.303143 10.504668 9.466894 3.716954 4.829370 27 C 12.620856 11.724588 10.732736 4.857009 3.506612 28 C 13.026385 11.906566 11.031951 5.057791 2.591639 29 C 12.176431 10.895789 10.120285 4.211482 3.510476 30 C 10.807449 9.575743 8.770264 2.826945 4.831878 31 C 14.429922 13.256773 12.413316 6.455661 1.161790 32 H 2.150579 2.098157 3.120605 8.961462 16.437936 33 H 2.148811 3.232952 2.134338 6.599270 14.032271 34 H 4.248360 4.192569 3.665149 5.766241 13.116307 35 H 6.708455 5.605317 6.057710 7.737146 14.257404 36 H 6.275908 4.755258 4.182794 2.555960 9.718881 37 H 9.202918 8.888146 7.684097 3.342430 7.709743 38 H 11.150944 10.565335 9.441448 4.076436 5.628919 39 H 13.421033 12.631283 11.591464 5.821646 3.485859 40 H 12.672944 11.239608 10.570543 4.849455 3.492355 41 H 10.208315 8.825836 8.125746 2.459773 5.652561 42 H 4.202439 2.489005 2.049222 4.796294 12.001040 43 H 3.981655 3.227288 2.077611 4.589482 11.857068 11 12 13 14 15 11 C 0.000000 12 C 2.085779 0.000000 13 C 3.461589 2.518856 0.000000 14 C 4.318432 3.262636 1.546146 0.000000 15 C 4.170506 3.765720 2.559924 1.567958 0.000000 16 C 4.323006 3.951150 3.587177 2.568699 1.398124 17 C 4.816860 4.949147 4.732680 3.842266 2.402654 18 C 5.224296 5.716949 5.120586 4.372144 2.804199 19 C 5.045870 5.541391 4.430631 3.845201 2.401112 20 C 4.520309 4.645188 3.159440 2.586299 1.395303 21 C 5.670015 4.646948 2.501883 1.474700 2.422641 22 C 6.837201 5.532428 3.586591 2.569023 3.606594 23 C 8.838073 7.202226 5.657745 4.737110 5.834344 24 C 9.032736 7.623243 5.701799 4.792939 5.748547 25 C 10.394034 9.047817 7.018980 6.159528 7.019868 26 C 11.505158 10.019001 8.138442 7.296515 8.232540 27 C 12.769074 11.340804 9.372530 8.554072 9.425449 28 C 13.031164 11.778911 9.631285 8.835314 9.574094 29 C 12.067289 10.971411 8.711188 7.928142 8.559228 30 C 10.725128 9.601319 7.371351 6.555571 7.229980 31 C 14.403684 13.186566 11.002846 10.229134 10.926825 32 H 1.081477 3.129582 4.448499 5.275510 4.922486 33 H 3.146320 1.080346 2.850624 3.371518 4.159954 34 H 4.458487 3.708999 3.815361 2.793497 2.178515 35 H 6.030594 6.685924 6.197630 5.454244 3.886813 36 H 5.949097 5.255625 2.905405 2.193061 2.667341 37 H 9.666637 7.922913 6.571295 5.683276 6.795311 38 H 11.479731 9.854763 8.181134 7.344964 8.374881 39 H 13.639132 12.127904 10.254000 9.443911 10.360213 40 H 12.455623 11.510469 9.162826 8.420497 8.928434 41 H 10.015729 9.053819 6.733226 5.939210 6.488631 42 H 3.737352 3.333449 1.088246 2.173977 2.830076 43 H 4.104006 2.773117 1.093288 2.149808 3.492979 16 17 18 19 20 16 C 0.000000 17 C 1.386996 0.000000 18 C 2.431503 1.398212 0.000000 19 C 2.766968 2.373149 1.375013 0.000000 20 C 2.401292 2.742567 2.392221 1.364455 0.000000 21 C 3.541147 4.677589 4.976759 4.248837 2.985145 22 C 4.477750 5.647544 6.065299 5.453020 4.276009 23 C 6.413888 7.598791 8.194413 7.749238 6.645851 24 C 6.521376 7.601073 7.964535 7.354423 6.286315 25 C 7.823265 8.812257 9.053252 8.385495 7.394471 26 C 8.947473 9.971391 10.305301 9.705985 8.708174 27 C 10.170129 11.130280 11.371760 10.730831 9.788894 28 C 10.404843 11.263821 11.333646 10.602390 9.739840 29 C 9.461837 10.257754 10.213195 9.412318 8.589523 30 C 8.137622 8.992058 9.017224 8.232444 7.341362 31 C 11.763485 12.573795 12.581294 11.832280 11.021721 32 H 4.978385 5.210578 5.469604 5.365861 5.076350 33 H 4.277292 5.418609 6.333825 6.208904 5.231036 34 H 1.083529 2.127474 3.397016 3.848786 3.400563 35 H 3.398662 2.147176 1.088943 2.172908 3.392467 36 H 3.944698 4.863117 4.850786 3.889898 2.679492 37 H 7.267987 8.456240 9.130897 8.758150 7.673092 38 H 8.994928 10.087270 10.560200 10.046756 9.007583 39 H 11.054213 12.037897 12.339581 11.740379 10.788247 40 H 9.876255 10.574424 10.388554 9.526178 8.792605 41 H 7.468107 8.255549 8.167345 7.310175 6.455514 42 H 4.058753 5.018568 5.108801 4.175858 2.920130 43 H 4.451640 5.689657 6.162708 5.481767 4.175089 21 22 23 24 25 21 C 0.000000 22 C 1.385508 0.000000 23 C 3.800603 2.430412 0.000000 24 C 3.534167 2.225465 1.397187 0.000000 25 C 4.808433 3.604192 2.549978 1.471177 0.000000 26 C 6.028767 4.732368 3.020367 2.508460 1.400831 27 C 7.224553 5.987711 4.404426 3.777257 2.421186 28 C 7.416210 6.330051 5.216440 4.266609 2.795661 29 C 6.468307 5.543056 4.965526 3.756591 2.421145 30 C 5.103236 4.158801 3.789365 2.477895 1.401273 31 C 8.795244 7.743764 6.621163 5.696439 4.225509 32 H 6.596373 7.814895 9.873411 10.022832 11.363985 33 H 4.659181 5.297757 6.656141 7.249760 8.695688 34 H 3.871484 4.586129 6.226275 6.564387 7.932294 35 H 6.002180 7.044766 9.116392 8.851998 9.875314 36 H 1.085043 2.090864 4.465935 3.874051 4.926351 37 H 4.846920 3.493091 1.081374 2.233325 2.939490 38 H 6.214084 4.849672 2.716184 2.745905 2.165674 39 H 8.161979 6.879072 5.061065 4.654536 3.405392 40 H 6.947371 6.183589 5.910888 4.625123 3.405612 41 H 4.467080 3.763745 4.059679 2.664952 2.146932 42 H 2.702872 3.910790 6.130252 5.934692 7.126234 43 H 2.781975 3.516098 5.261721 5.427772 6.740669 26 27 28 29 30 26 C 0.000000 27 C 1.385330 0.000000 28 C 2.410040 1.400837 0.000000 29 C 2.789228 2.426598 1.401100 0.000000 30 C 2.415539 2.789352 2.410038 1.384939 0.000000 31 C 3.716437 2.450376 1.429850 2.452779 3.717765 32 H 12.506995 13.754063 13.966839 12.958928 11.631504 33 H 9.553712 10.904382 11.458856 10.761131 9.391118 34 H 8.942050 10.221070 10.596864 9.766987 8.422057 35 H 11.122564 12.140394 12.046951 10.910347 9.771970 36 H 6.254650 7.323415 7.309517 6.214495 4.917447 37 H 2.889601 4.222690 5.269619 5.304003 4.313588 38 H 1.084931 2.130000 3.386002 3.874039 3.406161 39 H 2.148316 1.084525 2.156580 3.408211 3.873858 40 H 3.873870 3.408191 2.156761 1.084659 2.148149 41 H 3.393856 3.873514 3.397220 2.147738 1.084246 42 H 8.330125 9.478112 9.586583 8.565339 7.280387 43 H 7.750923 8.999851 9.357192 8.544531 7.220308 31 32 33 34 35 31 C 0.000000 32 H 15.325045 0.000000 33 H 12.877701 4.161824 0.000000 34 H 11.982980 5.188120 3.808220 0.000000 35 H 13.249131 6.130290 7.323211 4.266332 0.000000 36 H 8.625481 6.780588 5.437774 4.511468 5.821521 37 H 6.601846 10.717516 7.271712 6.971109 10.035973 38 H 4.578482 12.512143 9.285528 8.859415 11.408103 39 H 2.670364 14.643554 11.625854 11.037203 13.109248 40 H 2.673945 13.296424 11.387482 10.282295 11.026010 41 H 4.597559 10.876216 8.954902 7.866557 8.909558 42 H 10.908385 4.578350 3.834521 4.521916 6.147469 43 H 10.730900 5.130893 2.770676 4.498250 7.246572 36 37 38 39 40 36 H 0.000000 37 H 5.544339 0.000000 38 H 6.612107 2.219897 0.000000 39 H 8.326192 4.667960 2.453951 0.000000 40 H 6.535822 6.328944 4.958642 4.302111 0.000000 41 H 4.103522 4.793805 4.298835 4.958034 2.482146 42 H 2.680479 7.107438 8.502488 10.412146 8.901209 43 H 3.325711 6.095069 7.711334 9.823002 9.074599 41 42 43 41 H 0.000000 42 H 6.537435 0.000000 43 H 6.703009 1.783498 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): 0.3176140 0.0584436 0.0553742 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 2805.3863425994 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.001052 -0.000577 0.000317 Rot= 1.000000 0.000010 -0.000003 -0.000039 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910877 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000003626 -0.000003898 0.000005815 2 9 -0.000000299 -0.000002556 -0.000001258 3 9 0.000001386 -0.000002691 -0.000000218 4 8 -0.000015311 -0.000021839 0.000002213 5 1 0.000015075 0.000003155 0.000001066 6 7 0.000000889 -0.000004948 -0.000002110 7 7 -0.000002556 -0.000001730 -0.000005822 8 7 0.000002427 -0.000005074 0.000001348 9 7 0.000001090 -0.000001896 -0.000004005 10 7 0.000000636 0.000000840 0.000004289 11 6 0.000001248 0.000011219 -0.000000130 12 6 -0.000004104 0.000000575 -0.000001141 13 6 -0.000000712 -0.000004329 0.000004962 14 6 -0.000013262 0.000038262 -0.000009347 15 6 0.000012525 -0.000018425 0.000009258 16 6 0.000001839 0.000007476 -0.000006754 17 6 -0.000003913 -0.000000568 -0.000001038 18 6 -0.000004274 -0.000001202 -0.000001698 19 6 0.000003843 0.000003650 0.000006043 20 6 -0.000005188 0.000001761 -0.000002951 21 6 0.000001593 -0.000011521 0.000000886 22 6 0.000005703 0.000007781 0.000000302 23 6 0.000005209 -0.000000349 -0.000009965 24 6 -0.000002615 0.000002243 0.000008638 25 6 0.000000106 0.000001535 0.000000674 26 6 0.000002513 -0.000004078 -0.000006458 27 6 -0.000000816 0.000001985 0.000008142 28 6 0.000001704 -0.000003281 -0.000000382 29 6 -0.000000667 0.000005396 0.000002252 30 6 0.000002921 -0.000003816 -0.000001800 31 6 0.000001253 -0.000001314 -0.000004817 32 1 -0.000001100 -0.000000299 -0.000000339 33 1 -0.000000530 0.000002945 0.000002478 34 1 -0.000001836 0.000001443 0.000004213 35 1 -0.000001160 -0.000002304 0.000000448 36 1 -0.000003367 0.000001259 -0.000001073 37 1 0.000001632 -0.000000236 -0.000000643 38 1 -0.000000122 0.000002049 0.000001312 39 1 0.000001535 0.000000671 -0.000001411 40 1 0.000000909 -0.000002023 -0.000000362 41 1 -0.000000197 -0.000000031 0.000000514 42 1 0.000001039 0.000000529 -0.000001751 43 1 -0.000001419 0.000003635 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038262 RMS 0.000006042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018234 RMS 0.000002779 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= -1.22D-08 DEPred=-9.38D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.68D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00316 0.00386 0.00944 0.01173 Eigenvalues --- 0.01250 0.01500 0.01560 0.01684 0.01758 Eigenvalues --- 0.01797 0.01834 0.02003 0.02033 0.02050 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02208 0.02215 0.02225 Eigenvalues --- 0.02284 0.02310 0.02362 0.02442 0.02463 Eigenvalues --- 0.02517 0.02535 0.02794 0.03500 0.04626 Eigenvalues --- 0.05543 0.06355 0.06800 0.07170 0.07786 Eigenvalues --- 0.08041 0.08268 0.09506 0.12734 0.13124 Eigenvalues --- 0.15681 0.15835 0.15976 0.15985 0.16001 Eigenvalues --- 0.16002 0.16008 0.16015 0.16050 0.16222 Eigenvalues --- 0.16521 0.17489 0.20702 0.21948 0.22129 Eigenvalues --- 0.22765 0.23074 0.23590 0.23622 0.23792 Eigenvalues --- 0.24035 0.24086 0.24424 0.24950 0.25002 Eigenvalues --- 0.25037 0.25054 0.25557 0.25879 0.26196 Eigenvalues --- 0.27862 0.28696 0.31118 0.33191 0.34322 Eigenvalues --- 0.34642 0.34923 0.34988 0.35267 0.35322 Eigenvalues --- 0.35373 0.35422 0.35459 0.35527 0.35716 Eigenvalues --- 0.35827 0.35868 0.36486 0.37189 0.39379 Eigenvalues --- 0.40169 0.41139 0.41753 0.41790 0.42470 Eigenvalues --- 0.43762 0.44008 0.44810 0.45568 0.46091 Eigenvalues --- 0.46571 0.46710 0.47126 0.47528 0.48906 Eigenvalues --- 0.49403 0.50652 0.51734 0.52401 0.53755 Eigenvalues --- 0.53886 0.54418 0.55849 0.56995 0.59360 Eigenvalues --- 0.61838 0.72303 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.83935722D-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: 1.71654 -0.71654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050685 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34921 0.00000 0.00003 0.00000 0.00003 3.34923 R2 3.19822 -0.00001 0.00002 -0.00002 -0.00000 3.19822 R3 2.53566 0.00000 -0.00001 0.00000 -0.00001 2.53565 R4 2.57556 0.00000 0.00003 -0.00000 0.00003 2.57559 R5 1.82576 -0.00002 -0.00000 -0.00001 -0.00002 1.82574 R6 2.66134 0.00002 0.00002 0.00002 0.00004 2.66138 R7 2.56726 0.00001 0.00000 0.00001 0.00001 2.56727 R8 2.49097 0.00000 -0.00001 0.00000 -0.00001 2.49095 R9 2.55153 0.00000 0.00000 0.00000 0.00000 2.55153 R10 2.49373 -0.00000 -0.00000 -0.00000 -0.00001 2.49373 R11 2.54629 -0.00000 0.00001 -0.00000 0.00001 2.54630 R12 2.71967 0.00000 -0.00001 0.00000 -0.00001 2.71966 R13 2.52896 -0.00000 -0.00001 0.00000 -0.00001 2.52895 R14 2.53657 0.00000 -0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.92179 -0.00000 -0.00001 -0.00000 -0.00001 2.92178 R19 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05648 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00001 2.06601 R21 2.96301 -0.00001 0.00001 -0.00004 -0.00003 2.96298 R22 2.78678 -0.00000 0.00002 -0.00000 0.00001 2.78679 R23 2.64207 -0.00000 -0.00000 -0.00000 -0.00000 2.64207 R24 2.63674 -0.00000 0.00000 0.00000 0.00001 2.63675 R25 2.62104 0.00000 0.00000 0.00000 0.00000 2.62104 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64224 0.00000 0.00001 -0.00000 0.00001 2.64224 R28 2.59840 0.00001 0.00000 0.00001 0.00001 2.59841 R29 2.05780 -0.00000 -0.00000 -0.00000 -0.00000 2.05780 R30 2.57845 -0.00000 -0.00001 0.00000 -0.00001 2.57844 R31 2.61823 -0.00000 -0.00000 -0.00001 -0.00001 2.61822 R32 2.05043 0.00000 -0.00000 0.00000 -0.00000 2.05043 R33 2.64030 0.00000 -0.00000 0.00001 0.00000 2.64030 R34 2.04350 -0.00000 -0.00000 0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00001 -0.00000 0.00001 2.78013 R36 2.64719 -0.00000 0.00000 -0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00001 -0.00000 0.00001 2.64803 R38 2.61789 0.00000 -0.00001 0.00001 -0.00000 2.61789 R39 2.05022 -0.00000 -0.00000 -0.00000 -0.00001 2.05021 R40 2.64720 -0.00000 0.00001 -0.00000 0.00000 2.64720 R41 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 -0.00001 0.00000 -0.00001 2.70201 R44 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 R45 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R46 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04892 A1 1.55437 0.00000 -0.00001 -0.00000 -0.00001 1.55436 A2 1.89945 -0.00000 0.00000 -0.00001 -0.00001 1.89944 A3 1.78671 -0.00000 0.00000 -0.00000 -0.00000 1.78671 A4 1.78451 0.00000 0.00000 -0.00001 -0.00000 1.78451 A5 1.91569 -0.00000 -0.00001 0.00001 0.00000 1.91569 A6 2.10945 0.00000 -0.00001 -0.00000 -0.00001 2.10943 A7 2.25713 0.00000 0.00002 -0.00001 0.00001 2.25714 A8 1.95901 0.00000 0.00001 0.00000 0.00001 1.95902 A9 2.01206 -0.00000 -0.00000 0.00000 0.00000 2.01207 A10 2.15057 0.00000 0.00001 -0.00000 0.00000 2.15057 A11 2.12053 0.00000 -0.00001 0.00000 -0.00001 2.12053 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21597 0.00000 -0.00001 0.00001 0.00001 2.21598 A14 2.14144 -0.00000 0.00000 -0.00001 -0.00001 2.14143 A15 1.95958 0.00000 -0.00001 -0.00000 -0.00001 1.95958 A16 1.87685 -0.00000 0.00001 -0.00000 0.00001 1.87686 A17 1.91096 0.00000 0.00001 0.00000 0.00001 1.91097 A18 1.91998 0.00000 -0.00000 0.00001 0.00001 1.91999 A19 1.88219 -0.00000 -0.00002 -0.00000 -0.00002 1.88217 A20 1.91426 -0.00000 0.00000 -0.00000 -0.00000 1.91426 A21 1.83804 0.00000 -0.00001 -0.00002 -0.00004 1.83800 A22 1.94822 0.00000 -0.00001 0.00002 0.00002 1.94824 A23 1.95725 -0.00000 0.00000 -0.00003 -0.00003 1.95722 A24 1.92994 -0.00000 0.00003 0.00000 0.00003 1.92997 A25 1.95142 -0.00000 0.00003 -0.00002 0.00001 1.95143 A26 1.84135 0.00001 -0.00003 0.00004 0.00001 1.84135 A27 2.09249 0.00001 -0.00001 0.00003 0.00002 2.09251 A28 2.11987 -0.00001 0.00001 -0.00002 -0.00001 2.11986 A29 2.06906 -0.00000 0.00000 -0.00002 -0.00001 2.06905 A30 2.08106 0.00000 -0.00001 0.00001 0.00000 2.08107 A31 2.13382 -0.00000 -0.00001 -0.00000 -0.00002 2.13380 A32 2.06600 -0.00000 0.00002 -0.00000 0.00001 2.06602 A33 2.06797 -0.00000 0.00000 -0.00000 0.00000 2.06797 A34 2.09062 0.00000 -0.00001 0.00001 0.00000 2.09062 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05390 -0.00000 0.00001 0.00000 0.00001 2.05392 A37 2.07441 -0.00000 -0.00001 -0.00001 -0.00001 2.07440 A38 2.15237 0.00000 -0.00000 0.00001 0.00000 2.15237 A39 2.12363 -0.00000 -0.00002 -0.00001 -0.00003 2.12360 A40 2.06432 -0.00001 -0.00000 -0.00002 -0.00002 2.06430 A41 2.10742 0.00000 -0.00001 0.00000 -0.00001 2.10740 A42 2.11051 0.00000 0.00002 0.00001 0.00003 2.11055 A43 2.23081 -0.00000 -0.00001 -0.00000 -0.00001 2.23080 A44 2.04364 0.00000 -0.00001 0.00000 -0.00001 2.04364 A45 2.00863 0.00000 0.00002 0.00000 0.00002 2.00864 A46 1.96582 -0.00000 -0.00000 -0.00000 -0.00000 1.96582 A47 2.18991 -0.00000 -0.00000 -0.00001 -0.00001 2.18991 A48 2.12626 0.00000 0.00000 0.00001 0.00001 2.12627 A49 1.94563 0.00000 0.00000 0.00001 0.00001 1.94564 A50 2.10103 -0.00000 -0.00001 -0.00001 -0.00002 2.10101 A51 2.23648 -0.00000 0.00001 -0.00000 0.00001 2.23649 A52 1.99988 -0.00000 0.00000 -0.00001 -0.00001 1.99987 A53 2.09327 0.00000 -0.00001 0.00000 -0.00000 2.09327 A54 2.18997 0.00000 0.00000 0.00001 0.00001 2.18998 A55 2.12401 0.00000 0.00001 0.00000 0.00001 2.12403 A56 2.08059 -0.00000 -0.00000 -0.00000 -0.00001 2.08058 A57 2.07858 0.00000 -0.00001 0.00000 -0.00001 2.07857 A58 2.10635 -0.00000 0.00001 -0.00000 0.00000 2.10636 A59 2.10619 0.00000 0.00001 0.00000 0.00002 2.10620 A60 2.07062 -0.00000 -0.00002 -0.00000 -0.00002 2.07060 A61 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A62 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 -0.00001 0.00000 -0.00000 2.09446 A65 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00001 -0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 -0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 -0.00000 0.00000 -0.00000 2.10125 A70 2.10623 0.00000 0.00000 0.00000 0.00001 2.10623 A71 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A72 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A73 3.14047 -0.00000 -0.00001 -0.00000 -0.00001 3.14045 A74 3.14139 0.00000 -0.00003 0.00001 -0.00001 3.14137 D1 -0.00446 -0.00000 -0.00000 -0.00004 -0.00004 -0.00449 D2 3.08535 0.00000 -0.00004 -0.00001 -0.00005 3.08531 D3 -0.00196 0.00000 0.00001 0.00004 0.00005 -0.00191 D4 3.13060 0.00000 0.00009 0.00002 0.00011 3.13071 D5 -2.88017 -0.00000 -0.00016 0.00002 -0.00014 -2.88031 D6 -0.78515 -0.00000 -0.00014 0.00002 -0.00011 -0.78527 D7 1.27686 0.00000 -0.00018 0.00007 -0.00011 1.27675 D8 0.00286 -0.00000 -0.00002 0.00002 0.00000 0.00287 D9 3.13738 0.00000 -0.00000 0.00002 0.00002 3.13740 D10 -0.00574 -0.00000 0.00003 -0.00005 -0.00003 -0.00577 D11 3.13525 0.00000 0.00000 0.00000 0.00001 3.13525 D12 -0.00471 -0.00000 0.00002 -0.00005 -0.00004 -0.00475 D13 -3.10430 -0.00000 -0.00002 -0.00003 -0.00005 -3.10435 D14 0.00112 0.00000 0.00000 0.00002 0.00002 0.00114 D15 -3.13353 0.00000 -0.00001 0.00002 0.00001 -3.13352 D16 0.00695 0.00000 -0.00003 0.00007 0.00004 0.00699 D17 -3.13407 0.00000 -0.00000 0.00002 0.00001 -3.13406 D18 3.10193 0.00000 0.00001 0.00005 0.00006 3.10199 D19 -0.03909 -0.00000 0.00004 -0.00001 0.00003 -0.03906 D20 1.78368 0.00000 -0.00001 0.00003 0.00002 1.78370 D21 -0.33066 -0.00000 -0.00001 0.00002 0.00001 -0.33066 D22 -2.40949 0.00000 -0.00003 0.00003 -0.00000 -2.40949 D23 -1.30680 0.00000 -0.00005 0.00006 0.00000 -1.30680 D24 2.86204 -0.00000 -0.00006 0.00004 -0.00001 2.86202 D25 0.78321 0.00000 -0.00007 0.00005 -0.00002 0.78319 D26 0.00989 0.00000 -0.00001 0.00002 0.00001 0.00990 D27 -3.08208 -0.00000 0.00003 -0.00001 0.00002 -3.08205 D28 -0.01166 0.00000 0.00002 0.00001 0.00003 -0.01163 D29 3.14105 -0.00000 -0.00003 -0.00001 -0.00004 3.14102 D30 1.14436 0.00000 0.00007 -0.00019 -0.00012 1.14424 D31 -0.96270 0.00000 0.00008 -0.00021 -0.00013 -0.96283 D32 -3.00890 -0.00000 0.00008 -0.00025 -0.00017 -3.00907 D33 -3.04944 0.00000 0.00009 -0.00019 -0.00010 -3.04954 D34 1.12669 0.00000 0.00009 -0.00021 -0.00012 1.12657 D35 -0.91951 -0.00000 0.00009 -0.00025 -0.00016 -0.91967 D36 -0.96233 0.00000 0.00008 -0.00019 -0.00011 -0.96245 D37 -3.06939 -0.00000 0.00008 -0.00021 -0.00013 -3.06951 D38 1.16759 -0.00000 0.00009 -0.00025 -0.00016 1.16743 D39 -0.05343 -0.00000 0.00005 -0.00005 0.00000 -0.05343 D40 -3.13026 -0.00000 0.00006 -0.00004 0.00002 -3.13023 D41 1.98666 0.00000 0.00005 -0.00006 -0.00001 1.98665 D42 -1.09016 0.00000 0.00006 -0.00005 0.00001 -1.09016 D43 -2.18365 0.00000 0.00008 -0.00006 0.00002 -2.18363 D44 1.02271 0.00000 0.00009 -0.00005 0.00004 1.02276 D45 0.09624 -0.00000 0.00008 0.00004 0.00012 0.09637 D46 -3.02924 -0.00000 0.00008 0.00001 0.00009 -3.02915 D47 -1.96372 0.00000 0.00008 0.00010 0.00018 -1.96354 D48 1.19398 0.00000 0.00008 0.00007 0.00015 1.19412 D49 2.22063 0.00000 0.00005 0.00008 0.00013 2.22076 D50 -0.90485 0.00000 0.00005 0.00005 0.00010 -0.90475 D51 -3.10324 -0.00000 0.00003 -0.00001 0.00002 -3.10322 D52 -0.03576 0.00000 -0.00000 0.00004 0.00004 -0.03573 D53 -0.02454 -0.00000 0.00003 -0.00002 0.00000 -0.02454 D54 3.04294 0.00000 -0.00001 0.00003 0.00002 3.04295 D55 0.06336 0.00000 -0.00007 0.00009 0.00001 0.06337 D56 -3.12425 0.00000 -0.00007 -0.00000 -0.00007 -3.12432 D57 -3.01431 0.00000 -0.00006 0.00010 0.00004 -3.01428 D58 0.08126 0.00000 -0.00006 0.00001 -0.00005 0.08122 D59 -3.14103 -0.00000 0.00003 -0.00001 0.00002 -3.14101 D60 -0.06664 0.00000 0.00001 0.00002 0.00003 -0.06661 D61 0.07179 -0.00000 0.00007 -0.00006 0.00001 0.07180 D62 -3.13701 -0.00000 0.00005 -0.00003 0.00002 -3.13699 D63 -3.10933 0.00000 -0.00003 0.00003 -0.00000 -3.10933 D64 0.10559 0.00000 -0.00005 0.00002 -0.00003 0.10556 D65 0.10032 0.00000 -0.00001 -0.00000 -0.00001 0.10031 D66 -2.96795 -0.00000 -0.00002 -0.00002 -0.00004 -2.96799 D67 -0.04297 -0.00000 -0.00002 -0.00002 -0.00004 -0.04300 D68 3.02176 -0.00000 -0.00001 0.00000 -0.00001 3.02175 D69 3.04713 -0.00000 0.00006 -0.00008 -0.00002 3.04711 D70 -0.04731 -0.00000 0.00005 0.00001 0.00007 -0.04725 D71 0.08418 -0.00000 0.00010 -0.00010 0.00001 0.08418 D72 -3.11367 -0.00000 0.00006 -0.00007 -0.00001 -3.11368 D73 -3.07325 -0.00000 0.00011 -0.00007 0.00004 -3.07321 D74 0.01209 -0.00000 0.00006 -0.00004 0.00003 0.01211 D75 0.00816 -0.00000 -0.00002 -0.00003 -0.00005 0.00810 D76 3.13792 -0.00000 0.00003 -0.00002 0.00001 3.13793 D77 -3.12354 -0.00000 -0.00011 -0.00001 -0.00012 -3.12366 D78 0.00622 -0.00000 -0.00006 0.00000 -0.00005 0.00617 D79 -3.06468 -0.00000 -0.00089 -0.00005 -0.00095 -3.06563 D80 0.07645 -0.00000 -0.00088 -0.00006 -0.00094 0.07551 D81 0.08933 -0.00000 -0.00095 -0.00007 -0.00102 0.08831 D82 -3.05273 -0.00000 -0.00093 -0.00008 -0.00100 -3.05373 D83 -3.13871 -0.00000 -0.00002 -0.00001 -0.00002 -3.13873 D84 0.00992 -0.00000 -0.00009 -0.00001 -0.00010 0.00982 D85 0.00335 -0.00000 -0.00003 -0.00000 -0.00003 0.00331 D86 -3.13121 -0.00000 -0.00011 -0.00001 -0.00011 -3.13132 D87 3.13902 0.00000 0.00001 0.00001 0.00002 3.13904 D88 -0.00163 0.00000 0.00001 0.00001 0.00002 -0.00161 D89 -0.00303 0.00000 0.00003 0.00000 0.00003 -0.00299 D90 3.13952 0.00000 0.00003 0.00000 0.00003 3.13955 D91 -0.00126 0.00000 0.00001 -0.00000 0.00001 -0.00125 D92 -3.14039 -0.00000 -0.00001 -0.00000 -0.00002 -3.14040 D93 3.13344 0.00000 0.00008 0.00001 0.00009 3.13353 D94 -0.00569 0.00000 0.00006 0.00000 0.00006 -0.00563 D95 -0.00119 0.00000 0.00001 0.00000 0.00001 -0.00118 D96 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13795 0.00000 0.00004 0.00000 0.00004 3.13799 D98 -0.00247 0.00000 0.00002 0.00000 0.00003 -0.00244 D99 0.00151 -0.00000 -0.00001 -0.00000 -0.00001 0.00149 D100 -3.14086 0.00000 -0.00001 0.00000 -0.00001 -3.14087 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00044 D103 0.00062 0.00000 -0.00001 0.00000 -0.00001 0.00061 D104 3.14125 -0.00000 -0.00001 -0.00000 -0.00001 3.14124 D105 -3.14019 -0.00000 -0.00002 -0.00000 -0.00002 -3.14021 D106 0.00044 -0.00000 -0.00001 -0.00000 -0.00002 0.00042 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002828 0.000006 NO RMS Displacement 0.000507 0.000004 NO Predicted change in Energy=-5.966239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191603 5.345665 7.723833 2 9 0 -0.336704 7.413069 1.485197 3 9 0 2.978770 10.159856 4.812909 4 8 0 2.744766 5.924348 5.047849 5 1 0 1.796109 5.745293 5.010153 6 7 0 5.129735 6.101158 1.596442 7 7 0 4.904226 8.156939 2.513661 8 7 0 4.749872 7.197822 3.451393 9 7 0 1.894396 7.714932 8.751406 10 7 0 -0.119628 9.171845 15.933865 11 6 0 5.129958 7.448628 1.423363 12 6 0 4.882388 5.982080 2.885695 13 6 0 4.434837 7.540659 4.813181 14 6 0 2.941300 7.315613 5.143712 15 6 0 2.029853 8.098716 4.136513 16 6 0 1.210722 7.396644 3.247205 17 6 0 0.444519 8.101958 2.331112 18 6 0 0.410390 9.499748 2.325987 19 6 0 1.256814 10.162510 3.183304 20 6 0 2.069210 9.490757 4.049611 21 6 0 2.591173 7.835707 6.478506 22 6 0 2.219041 7.113515 7.600816 23 6 0 1.743685 5.493599 9.349190 24 6 0 1.636481 6.833509 9.730353 25 6 0 1.262167 7.312822 11.069952 26 6 0 1.072720 6.430237 12.141159 27 6 0 0.717051 6.904268 13.393330 28 6 0 0.545937 8.280170 13.593244 29 6 0 0.735829 9.171719 12.529210 30 6 0 1.090945 8.687456 11.281240 31 6 0 0.178848 8.772814 14.884368 32 1 0 5.307553 7.923215 0.467950 33 1 0 4.790492 5.063876 3.447479 34 1 0 1.201658 6.314142 3.200957 35 1 0 -0.325117 10.005168 1.701989 36 1 0 2.609374 8.912646 6.609602 37 1 0 1.570664 4.612101 9.951178 38 1 0 1.207819 5.361935 12.008706 39 1 0 0.572697 6.216702 14.219529 40 1 0 0.603266 10.236580 12.687263 41 1 0 1.240096 9.368421 10.450804 42 1 0 4.694107 8.587867 4.956049 43 1 0 5.025379 6.919291 5.491733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041810 0.000000 3 F 5.680629 5.441588 0.000000 4 O 2.793162 4.940065 4.248467 0.000000 5 H 2.771314 4.444737 4.574489 0.966142 0.000000 6 N 6.837274 5.622762 5.607614 4.198994 4.784676 7 N 6.512103 5.392442 3.606328 4.008720 4.659281 8 N 5.313094 5.457612 3.710010 2.861967 3.642017 9 N 2.599551 7.607019 4.760806 4.200673 4.229198 10 N 9.348052 14.556938 11.586712 11.715645 11.607704 11 C 7.263078 5.467128 4.844315 4.598855 5.184685 12 C 5.572515 5.589996 4.979129 3.040998 3.754265 13 C 4.280420 5.818880 2.996718 2.350291 3.197658 14 C 3.331632 4.913201 2.863660 1.408344 1.948128 15 C 4.524856 3.619418 2.367752 2.463637 2.521206 16 C 5.020841 2.345095 3.634936 2.786263 2.485482 17 C 6.303245 1.341809 4.100815 4.172982 3.815484 18 C 7.040303 2.370508 3.635533 5.063726 4.818806 19 C 6.685225 3.603095 2.370813 4.863388 4.810408 20 C 5.540458 4.084291 1.362944 3.764588 3.876303 21 C 2.812616 5.803812 2.885500 2.392417 2.675447 22 C 1.772338 6.634936 4.198786 2.864986 2.960142 23 C 1.692425 8.357917 6.623989 4.437256 4.346648 24 C 2.558899 8.497762 6.086672 4.897010 4.846647 25 C 3.991249 9.717714 7.085401 6.355445 6.281991 26 C 4.684118 10.793608 8.440754 7.305252 7.200257 27 C 6.061909 11.965488 9.451869 8.644010 8.531427 28 C 6.765317 12.171102 9.303019 9.132826 9.036480 29 C 6.312655 11.234474 8.096202 8.399523 8.330715 30 C 5.003415 9.981218 6.897184 7.016056 6.962766 31 C 8.189615 13.477852 10.545033 10.557215 10.453781 32 H 8.306669 5.757836 5.413359 5.615944 6.140455 33 H 5.012069 5.971382 5.578149 2.736164 3.445665 34 H 4.730153 2.553044 4.532773 2.438059 1.987499 35 H 8.019194 2.601175 4.540641 6.105084 5.795696 36 H 3.760239 6.098167 2.218127 3.374511 3.640297 37 H 2.425850 9.119009 7.691694 5.209908 5.074316 38 H 4.396388 10.832218 8.828125 7.150667 7.033690 39 H 6.750824 12.822696 10.479606 9.429903 9.302235 40 H 7.146993 11.590602 8.225227 9.030062 8.973994 41 H 4.952202 9.310844 5.952748 6.581610 6.560251 42 H 4.943180 6.223828 2.331098 3.301922 4.059747 43 H 3.935588 6.711787 3.892386 2.527477 3.469636 6 7 8 9 10 6 N 0.000000 7 N 2.262383 0.000000 8 N 2.188107 1.350213 0.000000 9 N 8.016558 6.940023 6.042457 0.000000 10 N 15.573909 14.365620 13.543297 7.600435 0.000000 11 C 1.358540 1.319624 2.078527 8.014985 15.526825 12 C 1.318156 2.206558 1.347443 6.807161 14.333510 13 C 3.591999 2.426503 1.439184 4.689758 12.127388 14 C 4.341345 3.387931 2.479667 3.777687 11.368478 15 C 4.477887 3.301373 2.946100 4.632804 12.039492 16 C 4.445443 3.841628 3.550606 5.555623 12.879151 17 C 5.147250 4.463779 4.539665 6.593338 13.656420 18 C 5.861303 4.693924 5.039495 6.831826 13.622143 19 C 5.832000 4.215964 4.589412 6.115629 12.862847 20 C 5.184036 3.489344 3.577899 5.029015 12.088350 21 C 5.769532 4.601456 3.772306 2.380370 9.926607 22 C 6.749039 5.846204 4.861062 1.338265 8.896392 23 C 8.481720 7.987920 6.835609 2.305294 7.769129 24 C 8.882548 8.031828 7.017924 1.342298 6.858229 25 C 10.304057 9.337411 8.379722 2.436608 5.387298 26 C 11.303040 10.504792 9.466925 3.716990 4.829361 27 C 12.620750 11.724709 10.732750 4.857033 3.506602 28 C 13.026225 11.906596 11.031848 5.057788 2.591635 29 C 12.176213 10.895711 10.120057 4.211449 3.510482 30 C 10.807223 9.575646 8.770020 2.826905 4.831878 31 C 14.429761 13.256805 12.413209 6.455651 1.161791 32 H 2.150582 2.098149 3.120599 8.961510 16.438001 33 H 2.148808 3.232954 2.134336 6.599024 14.031911 34 H 4.248485 4.192527 3.665165 5.766245 13.116372 35 H 6.708789 5.605425 6.057816 7.737293 14.257733 36 H 6.276022 4.755436 4.182898 2.555981 9.718875 37 H 9.202494 8.887923 7.683783 3.342426 7.709792 38 H 11.150924 10.565574 9.441621 4.076516 5.628891 39 H 13.420964 12.631469 11.591555 5.821679 3.485847 40 H 12.672685 11.239455 10.570227 4.849402 3.492371 41 H 10.208037 8.825632 8.125378 2.459693 5.652562 42 H 4.202434 2.488998 2.049225 4.796367 12.001064 43 H 3.981648 3.227285 2.077611 4.589288 11.856779 11 12 13 14 15 11 C 0.000000 12 C 2.085778 0.000000 13 C 3.461578 2.518863 0.000000 14 C 4.318439 3.262633 1.546140 0.000000 15 C 4.170666 3.765853 2.559932 1.567939 0.000000 16 C 4.323137 3.951305 3.587190 2.568697 1.398124 17 C 4.817072 4.949356 4.732690 3.842260 2.402658 18 C 5.224572 5.717170 5.120579 4.372130 2.804203 19 C 5.046166 5.541602 4.430624 3.845194 2.401134 20 C 4.520580 4.645372 3.159447 2.586280 1.395306 21 C 5.670073 4.646922 2.501891 1.474708 2.422640 22 C 6.837153 5.532263 3.586519 2.569020 3.606634 23 C 8.837857 7.201864 5.657573 4.737095 5.834426 24 C 9.032653 7.623003 5.701705 4.792938 5.748611 25 C 10.393985 9.047592 7.018898 6.159530 7.019939 26 C 11.505192 10.018883 8.138559 7.296557 8.232513 27 C 12.769110 11.340672 9.372613 8.554103 9.425434 28 C 13.031143 11.778693 9.631195 8.835311 9.574167 29 C 12.067196 10.971104 8.710919 7.928102 8.559391 30 C 10.725020 9.601003 7.371061 6.555533 7.230164 31 C 14.403666 13.186342 11.002747 10.229123 10.926893 32 H 1.081475 3.129579 4.448484 5.275517 4.922649 33 H 3.146319 1.080344 2.850629 3.371504 4.160066 34 H 4.458525 3.709101 3.815371 2.793492 2.178504 35 H 6.030869 6.686143 6.197619 5.454232 3.886818 36 H 5.949266 5.255691 2.905476 2.193062 2.667301 37 H 9.666338 7.922462 6.571070 5.683252 6.795415 38 H 11.479849 9.854763 8.181446 7.345063 8.374791 39 H 13.639213 12.127831 10.254188 9.443958 10.360139 40 H 12.455483 11.510100 9.162429 8.420429 8.928658 41 H 10.015553 9.053423 6.732747 5.939136 6.488924 42 H 3.737338 3.333457 1.088245 2.173978 2.830045 43 H 4.103994 2.773129 1.093285 2.149785 3.492970 16 17 18 19 20 16 C 0.000000 17 C 1.386997 0.000000 18 C 2.431506 1.398216 0.000000 19 C 2.766988 2.373168 1.375020 0.000000 20 C 2.401284 2.742557 2.392205 1.364452 0.000000 21 C 3.541148 4.677594 4.976772 4.248869 2.985158 22 C 4.477812 5.647630 6.065406 5.453134 4.276071 23 C 6.414036 7.598999 8.194649 7.749447 6.645959 24 C 6.521472 7.601217 7.964719 7.354607 6.286418 25 C 7.823365 8.812412 9.053457 8.385700 7.394586 26 C 8.947369 9.971274 10.305250 9.706025 8.708210 27 C 10.170054 11.130201 11.371746 10.730895 9.788939 28 C 10.404954 11.263998 11.333879 10.602613 9.739959 29 C 9.462137 10.258189 10.213680 9.412707 8.589720 30 C 8.137952 8.992522 9.017734 8.232853 7.341577 31 C 11.763595 12.573975 12.581532 11.832504 11.021836 32 H 4.978509 5.210798 5.469914 5.366197 5.076646 33 H 4.277460 5.418827 6.334034 6.209085 5.231176 34 H 1.083527 2.127481 3.397022 3.848804 3.400551 35 H 3.398661 2.147172 1.088942 2.172914 3.392455 36 H 3.944642 4.863053 4.850729 3.889871 2.679467 37 H 7.268184 8.456519 9.131203 8.758405 7.673221 38 H 8.994662 10.086930 10.559944 10.046673 9.007572 39 H 11.054015 12.037652 12.339411 11.740345 10.788245 40 H 9.876687 10.575050 10.389233 9.526692 8.792854 41 H 7.468642 8.256286 8.168127 7.310774 6.455824 42 H 4.058710 5.018505 5.108716 4.175776 2.920089 43 H 4.451671 5.689683 6.162696 5.481733 4.175055 21 22 23 24 25 21 C 0.000000 22 C 1.385505 0.000000 23 C 3.800596 2.430412 0.000000 24 C 3.534168 2.225467 1.397189 0.000000 25 C 4.808434 3.604196 2.549990 1.471182 0.000000 26 C 6.028821 4.732402 3.020360 2.508474 1.400832 27 C 7.224590 5.987735 4.404433 3.777268 2.421188 28 C 7.416200 6.330051 5.216470 4.266619 2.795666 29 C 6.468249 5.543030 4.965568 3.756594 2.421149 30 C 5.103177 4.158774 3.789407 2.477898 1.401277 31 C 8.795225 7.743757 6.621190 5.696443 4.225509 32 H 6.596450 7.814877 9.873227 10.022791 11.363985 33 H 4.659096 5.297509 6.655666 7.249406 8.695340 34 H 3.871465 4.586156 6.226384 6.564436 7.932345 35 H 6.002202 7.044896 9.116682 8.852227 9.875572 36 H 1.085041 2.090870 4.465942 3.874070 4.926370 37 H 4.846909 3.493088 1.081372 2.233327 2.939510 38 H 6.214203 4.849752 2.716157 2.745938 2.165681 39 H 8.162038 6.879105 5.061057 4.654545 3.405391 40 H 6.947275 6.183543 5.910935 4.625121 3.405614 41 H 4.466964 3.763690 4.059729 2.664949 2.146933 42 H 2.702952 3.910813 6.130186 5.934714 7.126273 43 H 2.781887 3.515891 5.261377 5.427512 6.740412 26 27 28 29 30 26 C 0.000000 27 C 1.385329 0.000000 28 C 2.410041 1.400839 0.000000 29 C 2.789229 2.426600 1.401102 0.000000 30 C 2.415539 2.789351 2.410037 1.384936 0.000000 31 C 3.716432 2.450371 1.429844 2.452779 3.717760 32 H 12.507062 13.754141 13.966880 12.958912 11.631469 33 H 9.553473 10.904124 11.458505 10.760692 9.390676 34 H 8.941886 10.220937 10.596927 9.767243 8.422342 35 H 11.122516 12.140393 12.047253 10.910956 9.772597 36 H 6.254741 7.323485 7.309518 6.214422 4.917371 37 H 2.889565 4.222688 5.269671 5.304084 4.313666 38 H 1.084927 2.129984 3.385992 3.874036 3.406164 39 H 2.148312 1.084524 2.156582 3.408213 3.873855 40 H 3.873869 3.408193 2.156763 1.084658 2.148143 41 H 3.393854 3.873511 3.397216 2.147731 1.084244 42 H 8.330403 9.478353 9.586612 8.565139 7.280160 43 H 7.750971 8.999841 9.356915 8.543988 7.219734 31 32 33 34 35 31 C 0.000000 32 H 15.325094 0.000000 33 H 12.877341 4.161822 0.000000 34 H 11.983042 5.188142 3.808368 0.000000 35 H 13.249445 6.130607 7.323425 4.266336 0.000000 36 H 8.625472 6.780783 5.437768 4.511402 5.821470 37 H 6.601897 10.717249 7.271141 6.971269 10.036348 38 H 4.578462 12.512274 9.285418 8.859073 11.407801 39 H 2.670362 14.643667 11.625656 11.036939 13.109057 40 H 2.673950 13.296375 11.386982 10.282685 11.026863 41 H 4.597552 10.876129 8.954383 7.867044 8.910505 42 H 10.908404 4.578330 3.834526 4.521877 6.147378 43 H 10.730610 5.130875 2.770688 4.498300 7.246558 36 37 38 39 40 36 H 0.000000 37 H 5.544343 0.000000 38 H 6.612278 2.219758 0.000000 39 H 8.326293 4.667923 2.453925 0.000000 40 H 6.535690 6.329043 4.958638 4.302115 0.000000 41 H 4.103351 4.793901 4.298841 4.958029 2.482137 42 H 2.680640 7.107315 8.502988 10.412517 8.900838 43 H 3.325683 6.094656 7.711683 9.823158 9.073871 41 42 43 41 H 0.000000 42 H 6.536955 0.000000 43 H 6.702163 1.783492 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): 0.3176020 0.0584434 0.0553739 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 2805.3789651917 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000621 -0.000331 0.000158 Rot= 1.000000 0.000005 -0.000003 -0.000024 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2941 946. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910878 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000001899 0.000001423 0.000008054 2 9 -0.000001661 -0.000003573 -0.000003200 3 9 -0.000004858 -0.000005337 -0.000001495 4 8 -0.000006966 -0.000008293 0.000002074 5 1 0.000004980 0.000001515 -0.000000585 6 7 -0.000000817 -0.000001547 -0.000007694 7 7 0.000001872 -0.000004285 -0.000003393 8 7 -0.000000635 -0.000003572 -0.000001423 9 7 0.000001677 -0.000000741 -0.000001615 10 7 0.000001849 0.000000504 0.000001965 11 6 -0.000000396 0.000008679 -0.000002686 12 6 0.000000198 0.000004549 0.000006365 13 6 -0.000002457 -0.000004760 0.000006379 14 6 -0.000016672 0.000023999 -0.000003294 15 6 0.000010303 -0.000016125 0.000004721 16 6 0.000001340 0.000006590 -0.000004986 17 6 0.000000095 0.000004331 0.000002402 18 6 -0.000002994 -0.000002243 -0.000001226 19 6 -0.000001852 -0.000002354 0.000004461 20 6 0.000007226 0.000005525 -0.000000340 21 6 0.000003428 -0.000010039 -0.000004952 22 6 0.000004543 0.000001963 -0.000000065 23 6 0.000002684 -0.000000621 -0.000011729 24 6 -0.000002055 0.000002463 0.000010963 25 6 0.000000518 0.000003751 -0.000000550 26 6 0.000002702 -0.000002285 -0.000007100 27 6 -0.000000934 0.000005328 0.000007432 28 6 0.000003345 -0.000004692 -0.000004113 29 6 -0.000001198 0.000003639 0.000005395 30 6 0.000003063 -0.000007905 -0.000004103 31 6 -0.000001497 -0.000000029 0.000000781 32 1 -0.000000764 -0.000000295 -0.000002050 33 1 -0.000000461 0.000001902 0.000002260 34 1 -0.000002564 0.000000009 0.000004103 35 1 -0.000001612 -0.000001493 0.000000640 36 1 -0.000003417 0.000002227 0.000000166 37 1 0.000001241 -0.000001528 -0.000000122 38 1 0.000000464 0.000000337 0.000000486 39 1 0.000001350 0.000000256 -0.000000247 40 1 0.000000670 -0.000001235 0.000000076 41 1 0.000000081 0.000000577 -0.000000392 42 1 0.000000674 0.000001428 -0.000001969 43 1 0.000001405 0.000001957 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023999 RMS 0.000004804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014771 RMS 0.000002434 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= -7.68D-09 DEPred=-5.97D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.07D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00311 0.00372 0.00905 0.01114 Eigenvalues --- 0.01236 0.01505 0.01549 0.01706 0.01772 Eigenvalues --- 0.01797 0.01839 0.02010 0.02033 0.02051 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02208 0.02214 0.02217 Eigenvalues --- 0.02282 0.02310 0.02357 0.02414 0.02496 Eigenvalues --- 0.02519 0.02581 0.02871 0.03702 0.04713 Eigenvalues --- 0.05529 0.06240 0.06522 0.07161 0.07710 Eigenvalues --- 0.08045 0.08286 0.09548 0.12794 0.13191 Eigenvalues --- 0.15674 0.15847 0.15955 0.15982 0.15992 Eigenvalues --- 0.16002 0.16003 0.16009 0.16026 0.16151 Eigenvalues --- 0.16439 0.17726 0.20761 0.21560 0.22046 Eigenvalues --- 0.22618 0.22966 0.23472 0.23596 0.23811 Eigenvalues --- 0.23980 0.24081 0.24438 0.24917 0.25009 Eigenvalues --- 0.25034 0.25055 0.25506 0.25875 0.26127 Eigenvalues --- 0.27861 0.29062 0.31381 0.33194 0.34301 Eigenvalues --- 0.34648 0.34823 0.34951 0.35223 0.35326 Eigenvalues --- 0.35369 0.35397 0.35463 0.35535 0.35719 Eigenvalues --- 0.35837 0.35875 0.36508 0.37256 0.39426 Eigenvalues --- 0.40837 0.40876 0.41572 0.41859 0.42472 Eigenvalues --- 0.43485 0.44021 0.44668 0.45550 0.46247 Eigenvalues --- 0.46578 0.46717 0.46943 0.47842 0.48907 Eigenvalues --- 0.49526 0.50910 0.51707 0.52396 0.53889 Eigenvalues --- 0.54313 0.55208 0.55999 0.56768 0.59033 Eigenvalues --- 0.61439 0.72919 1.26882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.56407131D-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: 1.69475 -0.69475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038327 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34923 -0.00000 0.00002 0.00000 0.00002 3.34925 R2 3.19822 -0.00001 -0.00000 -0.00001 -0.00001 3.19820 R3 2.53565 0.00000 -0.00001 0.00000 -0.00000 2.53565 R4 2.57559 -0.00001 0.00002 -0.00000 0.00001 2.57560 R5 1.82574 -0.00001 -0.00001 -0.00001 -0.00002 1.82573 R6 2.66138 0.00001 0.00003 0.00002 0.00005 2.66143 R7 2.56727 0.00000 0.00001 0.00000 0.00001 2.56728 R8 2.49095 0.00001 -0.00001 0.00001 -0.00000 2.49095 R9 2.55153 0.00000 0.00000 0.00000 0.00001 2.55154 R10 2.49373 -0.00000 -0.00000 -0.00000 -0.00001 2.49372 R11 2.54630 -0.00001 0.00001 -0.00001 0.00000 2.54630 R12 2.71966 0.00001 -0.00001 0.00001 0.00000 2.71966 R13 2.52895 0.00000 -0.00001 0.00000 -0.00001 2.52895 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53658 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 0.00000 -0.00000 0.00000 -0.00000 2.04369 R17 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.92178 0.00000 -0.00001 0.00001 0.00000 2.92179 R19 2.05648 0.00000 -0.00000 0.00000 -0.00000 2.05648 R20 2.06601 0.00000 -0.00000 -0.00000 -0.00000 2.06600 R21 2.96298 -0.00001 -0.00002 -0.00004 -0.00006 2.96291 R22 2.78679 -0.00000 0.00001 -0.00000 0.00001 2.78680 R23 2.64207 -0.00000 -0.00000 -0.00001 -0.00001 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00001 2.63675 R25 2.62104 -0.00000 0.00000 -0.00000 0.00000 2.62105 R26 2.04757 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R27 2.64224 -0.00000 0.00001 -0.00000 0.00000 2.64225 R28 2.59841 0.00000 0.00001 0.00000 0.00001 2.59842 R29 2.05780 -0.00000 -0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 -0.00000 -0.00001 2.57843 R31 2.61822 -0.00000 -0.00000 -0.00000 -0.00001 2.61822 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64030 0.00000 0.00000 0.00001 0.00001 2.64031 R34 2.04350 0.00000 -0.00000 0.00000 -0.00000 2.04349 R35 2.78013 -0.00000 0.00001 -0.00000 0.00000 2.78013 R36 2.64719 -0.00000 0.00000 -0.00000 0.00000 2.64719 R37 2.64803 -0.00000 0.00001 -0.00000 0.00000 2.64803 R38 2.61789 0.00001 -0.00000 0.00000 0.00000 2.61790 R39 2.05021 -0.00000 -0.00001 -0.00000 -0.00001 2.05021 R40 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64720 R41 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 0.00000 2.64770 R43 2.70201 0.00000 -0.00001 0.00000 -0.00000 2.70201 R44 2.61715 0.00000 -0.00000 0.00000 -0.00000 2.61715 R45 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 A1 1.55436 0.00000 -0.00001 0.00000 -0.00000 1.55436 A2 1.89944 -0.00000 -0.00000 -0.00000 -0.00001 1.89944 A3 1.78671 -0.00000 -0.00000 -0.00000 -0.00000 1.78671 A4 1.78451 0.00001 -0.00000 0.00001 0.00001 1.78452 A5 1.91569 -0.00000 0.00000 -0.00001 -0.00001 1.91568 A6 2.10943 0.00000 -0.00001 0.00000 -0.00001 2.10943 A7 2.25714 -0.00000 0.00001 0.00000 0.00001 2.25715 A8 1.95902 0.00000 0.00001 0.00000 0.00001 1.95903 A9 2.01207 -0.00000 0.00000 -0.00001 -0.00000 2.01206 A10 2.15057 0.00000 0.00000 -0.00000 -0.00000 2.15057 A11 2.12053 0.00000 -0.00000 0.00001 0.00000 2.12053 A12 1.92578 0.00000 -0.00000 0.00001 0.00001 1.92578 A13 2.21598 0.00000 0.00001 0.00001 0.00001 2.21599 A14 2.14143 -0.00000 -0.00001 -0.00001 -0.00002 2.14141 A15 1.95958 0.00000 -0.00000 0.00001 0.00000 1.95958 A16 1.87686 -0.00000 0.00001 -0.00002 -0.00001 1.87685 A17 1.91097 0.00000 0.00001 0.00001 0.00002 1.91099 A18 1.91999 0.00000 0.00001 -0.00001 0.00000 1.91999 A19 1.88217 -0.00000 -0.00001 0.00001 -0.00000 1.88217 A20 1.91426 -0.00000 -0.00000 -0.00001 -0.00001 1.91425 A21 1.83800 0.00000 -0.00002 0.00000 -0.00002 1.83798 A22 1.94824 -0.00000 0.00001 -0.00001 0.00000 1.94824 A23 1.95722 -0.00000 -0.00002 -0.00001 -0.00003 1.95719 A24 1.92997 -0.00000 0.00002 -0.00001 0.00002 1.92999 A25 1.95143 -0.00000 0.00001 -0.00003 -0.00002 1.95141 A26 1.84135 0.00001 0.00001 0.00005 0.00006 1.84141 A27 2.09251 0.00001 0.00001 0.00001 0.00002 2.09254 A28 2.11986 -0.00001 -0.00000 -0.00000 -0.00001 2.11985 A29 2.06905 -0.00000 -0.00001 -0.00001 -0.00002 2.06903 A30 2.08107 0.00000 0.00000 0.00001 0.00001 2.08108 A31 2.13380 -0.00000 -0.00001 -0.00001 -0.00002 2.13378 A32 2.06602 0.00000 0.00001 0.00001 0.00002 2.06604 A33 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A34 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A35 2.12265 -0.00000 -0.00000 -0.00000 -0.00000 2.12265 A36 2.05392 -0.00000 0.00001 -0.00001 0.00000 2.05392 A37 2.07440 -0.00000 -0.00001 0.00000 -0.00001 2.07439 A38 2.15237 0.00000 0.00000 0.00000 0.00001 2.15238 A39 2.12360 0.00000 -0.00002 0.00000 -0.00002 2.12358 A40 2.06430 -0.00000 -0.00001 0.00000 -0.00001 2.06429 A41 2.10740 0.00000 -0.00001 0.00001 -0.00000 2.10740 A42 2.11055 -0.00000 0.00002 -0.00000 0.00002 2.11057 A43 2.23080 0.00000 -0.00001 0.00001 0.00000 2.23081 A44 2.04364 -0.00000 -0.00000 0.00000 -0.00000 2.04363 A45 2.00864 -0.00000 0.00001 -0.00001 0.00000 2.00865 A46 1.96582 -0.00000 -0.00000 -0.00000 -0.00000 1.96582 A47 2.18991 -0.00000 -0.00001 0.00000 -0.00000 2.18990 A48 2.12627 0.00000 0.00001 0.00000 0.00001 2.12628 A49 1.94564 0.00000 0.00001 0.00001 0.00001 1.94565 A50 2.10101 -0.00000 -0.00001 -0.00001 -0.00002 2.10100 A51 2.23649 -0.00000 0.00000 0.00000 0.00000 2.23649 A52 1.99987 -0.00000 -0.00001 -0.00001 -0.00001 1.99986 A53 2.09327 0.00000 -0.00000 0.00000 -0.00000 2.09327 A54 2.18998 0.00000 0.00001 0.00001 0.00001 2.19000 A55 2.12403 0.00000 0.00001 -0.00000 0.00001 2.12404 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00001 2.08058 A57 2.07857 0.00000 -0.00000 0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 0.00000 2.10636 A59 2.10620 0.00000 0.00001 0.00000 0.00001 2.10622 A60 2.07060 -0.00000 -0.00001 -0.00000 -0.00001 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09177 A64 2.09446 0.00000 -0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 0.00000 2.09590 A67 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 -0.00000 0.00000 -0.00000 2.10125 A70 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 -0.00000 0.00000 0.00000 2.07581 A72 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A73 3.14045 0.00000 -0.00001 -0.00000 -0.00001 3.14044 A74 3.14137 0.00000 -0.00001 0.00001 0.00000 3.14138 D1 -0.00449 0.00000 -0.00002 0.00005 0.00003 -0.00447 D2 3.08531 0.00000 -0.00003 0.00005 0.00002 3.08533 D3 -0.00191 -0.00000 0.00003 -0.00006 -0.00003 -0.00194 D4 3.13071 0.00000 0.00008 -0.00001 0.00006 3.13078 D5 -2.88031 -0.00000 -0.00010 0.00000 -0.00009 -2.88040 D6 -0.78527 -0.00000 -0.00008 -0.00001 -0.00009 -0.78535 D7 1.27675 0.00000 -0.00008 0.00004 -0.00004 1.27671 D8 0.00287 -0.00000 0.00000 -0.00002 -0.00002 0.00285 D9 3.13740 -0.00000 0.00001 -0.00002 -0.00000 3.13740 D10 -0.00577 0.00000 -0.00002 0.00005 0.00003 -0.00574 D11 3.13525 0.00000 0.00000 -0.00000 0.00000 3.13526 D12 -0.00475 0.00000 -0.00003 0.00005 0.00002 -0.00472 D13 -3.10435 0.00000 -0.00004 0.00002 -0.00001 -3.10436 D14 0.00114 -0.00000 0.00001 -0.00002 -0.00000 0.00114 D15 -3.13352 -0.00000 0.00000 -0.00002 -0.00002 -3.13354 D16 0.00699 -0.00000 0.00003 -0.00006 -0.00004 0.00696 D17 -3.13406 -0.00000 0.00001 -0.00002 -0.00001 -3.13407 D18 3.10199 -0.00000 0.00004 -0.00004 0.00000 3.10199 D19 -0.03906 0.00000 0.00002 0.00001 0.00003 -0.03903 D20 1.78370 -0.00000 0.00001 0.00002 0.00004 1.78374 D21 -0.33066 -0.00000 0.00000 0.00004 0.00004 -0.33062 D22 -2.40949 0.00000 -0.00000 0.00005 0.00005 -2.40944 D23 -1.30680 -0.00000 0.00000 -0.00001 -0.00001 -1.30680 D24 2.86202 -0.00000 -0.00001 0.00001 -0.00000 2.86202 D25 0.78319 0.00000 -0.00002 0.00002 0.00001 0.78320 D26 0.00990 -0.00000 0.00001 -0.00003 -0.00002 0.00988 D27 -3.08205 -0.00000 0.00002 -0.00003 -0.00002 -3.08207 D28 -0.01163 -0.00000 0.00002 -0.00002 0.00000 -0.01163 D29 3.14102 -0.00000 -0.00002 0.00000 -0.00002 3.14100 D30 1.14424 0.00000 -0.00008 0.00016 0.00008 1.14432 D31 -0.96283 0.00000 -0.00009 0.00018 0.00008 -0.96274 D32 -3.00907 -0.00000 -0.00012 0.00014 0.00002 -3.00905 D33 -3.04954 0.00000 -0.00007 0.00014 0.00007 -3.04948 D34 1.12657 0.00000 -0.00008 0.00015 0.00007 1.12664 D35 -0.91967 -0.00000 -0.00011 0.00011 0.00001 -0.91966 D36 -0.96245 0.00000 -0.00008 0.00013 0.00006 -0.96239 D37 -3.06951 0.00000 -0.00009 0.00015 0.00006 -3.06945 D38 1.16743 -0.00000 -0.00011 0.00011 -0.00000 1.16742 D39 -0.05343 -0.00000 0.00000 0.00000 0.00000 -0.05343 D40 -3.13023 -0.00000 0.00002 -0.00002 -0.00001 -3.13024 D41 1.98665 0.00000 -0.00001 -0.00001 -0.00002 1.98663 D42 -1.09016 0.00000 0.00001 -0.00003 -0.00003 -1.09018 D43 -2.18363 -0.00000 0.00001 -0.00002 -0.00000 -2.18363 D44 1.02276 -0.00000 0.00003 -0.00004 -0.00001 1.02274 D45 0.09637 0.00000 0.00008 0.00014 0.00023 0.09659 D46 -3.02915 0.00000 0.00006 0.00010 0.00016 -3.02900 D47 -1.96354 0.00000 0.00013 0.00016 0.00029 -1.96325 D48 1.19412 0.00000 0.00010 0.00012 0.00022 1.19434 D49 2.22076 0.00000 0.00009 0.00016 0.00025 2.22101 D50 -0.90475 0.00000 0.00007 0.00011 0.00018 -0.90458 D51 -3.10322 -0.00000 0.00002 -0.00003 -0.00002 -3.10324 D52 -0.03573 0.00000 0.00003 0.00003 0.00005 -0.03567 D53 -0.02454 -0.00000 0.00000 -0.00001 -0.00001 -0.02455 D54 3.04295 0.00000 0.00001 0.00005 0.00006 3.04302 D55 0.06337 -0.00000 0.00001 -0.00004 -0.00003 0.06334 D56 -3.12432 0.00000 -0.00005 0.00007 0.00002 -3.12429 D57 -3.01428 -0.00000 0.00002 -0.00006 -0.00004 -3.01432 D58 0.08122 0.00000 -0.00003 0.00005 0.00001 0.08123 D59 -3.14101 -0.00000 0.00001 -0.00001 0.00001 -3.14100 D60 -0.06661 -0.00000 0.00002 -0.00002 -0.00000 -0.06661 D61 0.07180 -0.00000 0.00000 -0.00006 -0.00006 0.07174 D62 -3.13699 -0.00000 0.00001 -0.00008 -0.00007 -3.13705 D63 -3.10933 0.00000 -0.00000 -0.00000 -0.00000 -3.10933 D64 0.10556 0.00000 -0.00002 -0.00000 -0.00002 0.10554 D65 0.10031 0.00000 -0.00001 0.00002 0.00001 0.10032 D66 -2.96799 0.00000 -0.00003 0.00001 -0.00001 -2.96800 D67 -0.04300 0.00000 -0.00002 0.00002 -0.00000 -0.04300 D68 3.02175 0.00000 -0.00001 0.00002 0.00002 3.02177 D69 3.04711 0.00000 -0.00001 0.00006 0.00004 3.04715 D70 -0.04725 -0.00000 0.00005 -0.00005 -0.00001 -0.04726 D71 0.08418 -0.00000 0.00000 -0.00007 -0.00007 0.08412 D72 -3.11368 -0.00000 -0.00000 -0.00007 -0.00007 -3.11375 D73 -3.07321 -0.00000 0.00003 -0.00002 0.00000 -3.07321 D74 0.01211 -0.00000 0.00002 -0.00002 -0.00000 0.01211 D75 0.00810 0.00000 -0.00004 0.00006 0.00002 0.00812 D76 3.13793 0.00000 0.00001 0.00004 0.00004 3.13797 D77 -3.12366 -0.00000 -0.00008 0.00001 -0.00008 -3.12373 D78 0.00617 -0.00000 -0.00004 -0.00001 -0.00005 0.00612 D79 -3.06563 -0.00000 -0.00066 -0.00004 -0.00070 -3.06633 D80 0.07551 -0.00000 -0.00065 -0.00004 -0.00069 0.07483 D81 0.08831 -0.00000 -0.00071 -0.00002 -0.00072 0.08759 D82 -3.05373 -0.00000 -0.00070 -0.00002 -0.00072 -3.05445 D83 -3.13873 -0.00000 -0.00002 -0.00000 -0.00002 -3.13875 D84 0.00982 -0.00000 -0.00007 -0.00001 -0.00008 0.00975 D85 0.00331 -0.00000 -0.00002 -0.00000 -0.00003 0.00329 D86 -3.13132 -0.00000 -0.00008 -0.00001 -0.00009 -3.13141 D87 3.13904 0.00000 0.00001 0.00000 0.00002 3.13905 D88 -0.00161 0.00000 0.00001 0.00000 0.00002 -0.00159 D89 -0.00299 0.00000 0.00002 0.00000 0.00003 -0.00297 D90 3.13955 0.00000 0.00002 0.00000 0.00003 3.13957 D91 -0.00125 0.00000 0.00001 0.00000 0.00001 -0.00124 D92 -3.14040 -0.00000 -0.00001 -0.00000 -0.00001 -3.14041 D93 3.13353 0.00000 0.00006 0.00001 0.00007 3.13359 D94 -0.00563 0.00000 0.00004 0.00000 0.00005 -0.00558 D95 -0.00118 -0.00000 0.00001 0.00000 0.00001 -0.00117 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13799 0.00000 0.00003 0.00000 0.00003 3.13802 D98 -0.00244 0.00000 0.00002 0.00000 0.00002 -0.00242 D99 0.00149 -0.00000 -0.00001 -0.00000 -0.00001 0.00148 D100 -3.14087 0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 0.00000 0.00001 -0.00043 D103 0.00061 0.00000 -0.00001 -0.00000 -0.00001 0.00061 D104 3.14124 -0.00000 -0.00001 -0.00000 -0.00001 3.14124 D105 -3.14021 -0.00000 -0.00001 -0.00000 -0.00001 -3.14022 D106 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002158 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-4.260742D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191891 5.345674 7.723924 2 9 0 -0.336559 7.412818 1.484848 3 9 0 2.978433 10.159857 4.812835 4 8 0 2.744627 5.924355 5.047858 5 1 0 1.795991 5.745248 5.010152 6 7 0 5.129888 6.101342 1.596574 7 7 0 4.904287 8.157089 2.513846 8 7 0 4.749818 7.197937 3.451528 9 7 0 1.894229 7.714931 8.751397 10 7 0 -0.119429 9.171833 15.933956 11 6 0 5.130139 7.448824 1.423547 12 6 0 4.882417 5.982219 2.885799 13 6 0 4.434646 7.540736 4.813294 14 6 0 2.941079 7.315659 5.143679 15 6 0 2.029713 8.098650 4.136371 16 6 0 1.210704 7.396523 3.246999 17 6 0 0.444551 8.101772 2.330814 18 6 0 0.410347 9.499562 2.325655 19 6 0 1.256660 10.162396 3.183035 20 6 0 2.069005 9.490694 4.049424 21 6 0 2.590841 7.835748 6.478450 22 6 0 2.218932 7.113535 7.600816 23 6 0 1.744001 5.493598 9.349282 24 6 0 1.636543 6.833503 9.730401 25 6 0 1.262232 7.312807 11.070006 26 6 0 1.072214 6.430173 12.141072 27 6 0 0.716579 6.904210 13.393252 28 6 0 0.546067 8.280164 13.593313 29 6 0 0.736510 9.171762 12.529417 30 6 0 1.091588 8.687491 11.281440 31 6 0 0.179016 8.772810 14.884445 32 1 0 5.307832 7.923446 0.468170 33 1 0 4.790459 5.064004 3.447552 34 1 0 1.201668 6.314019 3.200833 35 1 0 -0.325121 10.004922 1.701562 36 1 0 2.608818 8.912697 6.609489 37 1 0 1.571257 4.612084 9.951326 38 1 0 1.206777 5.361821 12.008503 39 1 0 0.571772 6.216602 14.219335 40 1 0 0.604408 10.236662 12.687582 41 1 0 1.241156 9.368493 10.451111 42 1 0 4.693885 8.587946 4.956200 43 1 0 5.025131 6.919379 5.491902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042174 0.000000 3 F 5.680621 5.441590 0.000000 4 O 2.793156 4.940068 4.248456 0.000000 5 H 2.771454 4.444809 4.574482 0.966133 0.000000 6 N 6.837198 5.622676 5.607552 4.199065 4.784786 7 N 6.511994 5.392518 3.606293 4.008796 4.659402 8 N 5.312931 5.457586 3.709978 2.862004 3.642075 9 N 2.599554 7.607262 4.760823 4.200660 4.229210 10 N 9.348065 14.557404 11.586728 11.715633 11.607748 11 C 7.263009 5.467160 4.844256 4.598946 5.184829 12 C 5.572394 5.589901 4.979085 3.041051 3.754338 13 C 4.280189 5.818876 2.996724 2.350292 3.197661 14 C 3.331635 4.913186 2.863620 1.408369 1.948139 15 C 4.525010 3.619418 2.367752 2.463629 2.521234 16 C 5.021112 2.345094 3.634931 2.786268 2.485554 17 C 6.303563 1.341809 4.100817 4.172987 3.815553 18 C 7.040596 2.370512 3.635536 5.063730 4.818860 19 C 6.685443 3.603105 2.370814 4.863395 4.810451 20 C 5.540599 4.084282 1.362951 3.764586 3.876326 21 C 2.812620 5.803844 2.885479 2.392419 2.675421 22 C 1.772349 6.635147 4.198781 2.864979 2.960175 23 C 1.692417 8.358317 6.623983 4.437235 4.346732 24 C 2.558906 8.498111 6.086687 4.897001 4.846698 25 C 3.991258 9.718096 7.085424 6.355436 6.282035 26 C 4.684123 10.793765 8.440810 7.305239 7.200208 27 C 6.061919 11.965696 9.451919 8.643998 8.531395 28 C 6.765331 12.171535 9.303034 9.132816 9.036525 29 C 6.312674 11.235118 8.096183 8.399519 8.330837 30 C 5.003432 9.981865 6.897166 7.016054 6.962905 31 C 8.189627 13.478301 10.545044 10.557202 10.453823 32 H 8.306622 5.757909 5.413294 5.616041 6.140616 33 H 5.011911 5.971219 5.578096 2.736167 3.445672 34 H 4.730389 2.553059 4.532761 2.438044 1.987550 35 H 8.019525 2.601173 4.540648 6.105086 5.795749 36 H 3.760246 6.098101 2.218105 3.374511 3.640234 37 H 2.425832 9.119492 7.691685 5.209881 5.074423 38 H 4.396399 10.832165 8.828225 7.150665 7.033570 39 H 6.750827 12.822760 10.479672 9.429884 9.302148 40 H 7.147011 11.591409 8.225177 9.030057 8.974163 41 H 4.952224 9.311698 5.952692 6.581615 6.560471 42 H 4.942935 6.223871 2.331144 3.301927 4.059758 43 H 3.935190 6.711758 3.892403 2.527439 3.469584 6 7 8 9 10 6 N 0.000000 7 N 2.262383 0.000000 8 N 2.188110 1.350215 0.000000 9 N 8.016524 6.939957 6.042374 0.000000 10 N 15.573816 14.365472 13.543147 7.600429 0.000000 11 C 1.358546 1.319621 2.078532 8.014944 15.526709 12 C 1.318155 2.206556 1.347443 6.807114 14.333405 13 C 3.592006 2.426503 1.439184 4.689640 12.127209 14 C 4.341359 3.387951 2.479671 3.777691 11.368473 15 C 4.477821 3.301390 2.946059 4.632933 12.039666 16 C 4.445379 3.841684 3.550577 5.555807 12.879435 17 C 5.147155 4.463834 4.539631 6.593565 13.656814 18 C 5.861188 4.693948 5.039453 6.832055 13.622552 19 C 5.831887 4.215953 4.589364 6.115819 12.863158 20 C 5.183934 3.489316 3.577845 5.029159 12.088549 21 C 5.769544 4.601454 3.772299 2.380368 9.926594 22 C 6.749009 5.846145 4.860977 1.338262 8.896389 23 C 8.481631 7.987790 6.835438 2.305289 7.769152 24 C 8.882492 8.031731 7.017802 1.342299 6.858229 25 C 10.303995 9.337304 8.379597 2.436610 5.387298 26 C 11.303065 10.504785 9.466911 3.717016 4.829356 27 C 12.620756 11.724678 10.732715 4.857051 3.506594 28 C 13.026144 11.906462 11.031707 5.057784 2.591634 29 C 12.176054 10.895485 10.119817 4.211425 3.510487 30 C 10.807066 9.575423 8.769775 2.826875 4.831878 31 C 14.429670 13.256660 12.413059 6.455644 1.161792 32 H 2.150586 2.098149 3.120604 8.961474 16.437888 33 H 2.148813 3.232945 2.134323 6.598965 14.031805 34 H 4.248504 4.192642 3.665178 5.766364 13.116585 35 H 6.708656 5.605444 6.057768 7.737554 14.258239 36 H 6.276051 4.755462 4.182942 2.555984 9.718856 37 H 9.202370 8.887759 7.683571 3.342424 7.709837 38 H 11.151052 10.565681 9.441731 4.076574 5.628871 39 H 13.421021 12.631495 11.591581 5.821703 3.485838 40 H 12.672462 11.239150 10.569908 4.849362 3.492384 41 H 10.207807 8.825316 8.125034 2.459634 5.652562 42 H 4.202426 2.488976 2.049217 4.796223 12.000835 43 H 3.981676 3.227282 2.077623 4.589091 11.856497 11 12 13 14 15 11 C 0.000000 12 C 2.085780 0.000000 13 C 3.461581 2.518871 0.000000 14 C 4.318460 3.262649 1.546143 0.000000 15 C 4.170651 3.765784 2.559921 1.567907 0.000000 16 C 4.323157 3.951227 3.587183 2.568683 1.398121 17 C 4.817075 4.949260 4.732687 3.842243 2.402662 18 C 5.224535 5.717069 5.120579 4.372104 2.804210 19 C 5.046099 5.541511 4.430626 3.845166 2.401148 20 C 4.520509 4.645288 3.159444 2.586249 1.395310 21 C 5.670079 4.646938 2.501878 1.474711 2.422668 22 C 6.837119 5.532216 3.586386 2.569022 3.606749 23 C 8.837767 7.201737 5.657343 4.737088 5.834584 24 C 9.032589 7.622924 5.701535 4.792944 5.748770 25 C 10.393910 9.047510 7.018732 6.159536 7.020105 26 C 11.505205 10.018902 8.138527 7.296592 8.232610 27 C 12.769102 11.340672 9.372559 8.554130 9.425543 28 C 13.031042 11.778597 9.631020 8.835309 9.574336 29 C 12.067015 10.970921 8.710626 7.928075 8.559624 30 C 10.724843 9.600817 7.370753 6.555506 7.230410 31 C 14.403553 13.186238 11.002566 10.229116 10.927061 32 H 1.081474 3.129580 4.448486 5.275538 4.922647 33 H 3.146322 1.080343 2.850624 3.371499 4.159960 34 H 4.458634 3.709077 3.815365 2.793471 2.178486 35 H 6.030820 6.686030 6.197618 5.454206 3.886825 36 H 5.949284 5.255742 2.905553 2.193064 2.667274 37 H 9.666217 7.922293 6.570797 5.683239 6.795589 38 H 11.479967 9.854895 8.181555 7.345141 8.374839 39 H 13.639255 12.127887 10.254206 9.443997 10.360206 40 H 12.455231 11.509848 9.162049 8.420378 8.928931 41 H 10.015300 9.053153 6.732314 5.939082 6.489242 42 H 3.737319 3.333454 1.088244 2.173980 2.830077 43 H 4.104005 2.773159 1.093282 2.149784 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386997 0.000000 18 C 2.431506 1.398218 0.000000 19 C 2.766995 2.373178 1.375025 0.000000 20 C 2.401274 2.742548 2.392196 1.364448 0.000000 21 C 3.541183 4.677629 4.976800 4.248894 2.985185 22 C 4.477983 5.647828 6.065594 5.453285 4.276184 23 C 6.414311 7.599344 8.194981 7.749696 6.646119 24 C 6.521720 7.601529 7.965029 7.354852 6.286588 25 C 7.823624 8.812748 9.053799 8.385971 7.394772 26 C 8.947488 9.971427 10.305417 9.706181 8.708338 27 C 10.170201 11.130395 11.371954 10.731077 9.789080 28 C 10.405229 11.264369 11.334261 10.602907 9.740152 29 C 9.462538 10.258734 10.214235 9.413117 8.589968 30 C 8.138368 8.993077 9.018295 8.233272 7.341835 31 C 11.763872 12.574357 12.581927 11.832805 11.022028 32 H 4.978553 5.210830 5.469895 5.366133 5.076578 33 H 4.277326 5.418677 6.333894 6.208970 5.231075 34 H 1.083526 2.127492 3.397030 3.848812 3.400536 35 H 3.398658 2.147168 1.088941 2.172922 3.392451 36 H 3.944597 4.862994 4.850662 3.889816 2.679443 37 H 7.268500 8.456925 9.131594 8.758693 7.673398 38 H 8.994664 10.086921 10.559960 10.046736 9.007662 39 H 11.054077 12.037732 12.339510 11.740455 10.788350 40 H 9.877175 10.575724 10.389923 9.527191 8.793139 41 H 7.469191 8.257020 8.168871 7.311324 6.456149 42 H 4.058744 5.018551 5.108767 4.175826 2.920135 43 H 4.451642 5.689661 6.162686 5.481734 4.175055 21 22 23 24 25 21 C 0.000000 22 C 1.385501 0.000000 23 C 3.800589 2.430410 0.000000 24 C 3.534171 2.225472 1.397192 0.000000 25 C 4.808435 3.604200 2.550003 1.471183 0.000000 26 C 6.028860 4.732427 3.020358 2.508481 1.400833 27 C 7.224618 5.987753 4.404443 3.777275 2.421190 28 C 7.416191 6.330049 5.216493 4.266621 2.795667 29 C 6.468205 5.543012 4.965601 3.756595 2.421153 30 C 5.103131 4.158754 3.789438 2.477896 1.401279 31 C 8.795211 7.743752 6.621212 5.696443 4.225508 32 H 6.596454 7.814851 9.873156 10.022737 11.363920 33 H 4.659101 5.297446 6.655515 7.249311 8.695246 34 H 3.871464 4.586274 6.226607 6.564620 7.932536 35 H 6.002234 7.045106 9.117068 8.852586 9.875976 36 H 1.085041 2.090867 4.465940 3.874075 4.926373 37 H 4.846898 3.493084 1.081371 2.233332 2.939531 38 H 6.214292 4.849811 2.716143 2.745960 2.165687 39 H 8.162081 6.879129 5.061055 4.654550 3.405389 40 H 6.947203 6.183510 5.910971 4.625117 3.405616 41 H 4.466877 3.763650 4.059766 2.664944 2.146933 42 H 2.702932 3.910662 6.129925 5.934510 7.126068 43 H 2.781865 3.515674 5.260993 5.427226 6.740136 26 27 28 29 30 26 C 0.000000 27 C 1.385331 0.000000 28 C 2.410042 1.400839 0.000000 29 C 2.789233 2.426603 1.401104 0.000000 30 C 2.415539 2.789350 2.410034 1.384935 0.000000 31 C 3.716429 2.450367 1.429842 2.452778 3.717756 32 H 12.507077 13.754133 13.966784 12.958741 11.631307 33 H 9.553484 10.904119 11.458404 10.760504 9.390480 34 H 8.941931 10.221010 10.597131 9.767576 8.422690 35 H 11.122713 12.140641 12.047718 10.911629 9.773267 36 H 6.254797 7.323526 7.309504 6.214354 4.917300 37 H 2.889546 4.222697 5.269715 5.304151 4.313726 38 H 1.084923 2.129974 3.385984 3.874036 3.406167 39 H 2.148309 1.084522 2.156583 3.408215 3.873852 40 H 3.873871 3.408195 2.156766 1.084656 2.148141 41 H 3.393853 3.873509 3.397212 2.147726 1.084242 42 H 8.330359 9.478279 9.586389 8.564769 7.279775 43 H 7.750893 8.999732 9.356635 8.543542 7.219261 31 32 33 34 35 31 C 0.000000 32 H 15.324985 0.000000 33 H 12.877235 4.161826 0.000000 34 H 11.983249 5.188283 3.808258 0.000000 35 H 13.249930 6.130575 7.323271 4.266341 0.000000 36 H 8.625451 6.780788 5.437816 4.511334 5.821400 37 H 6.601942 10.717152 7.270941 6.971537 10.036809 38 H 4.578448 12.512388 9.285546 8.858993 11.407810 39 H 2.670361 14.643706 11.625710 11.036922 13.109173 40 H 2.673954 13.296135 11.386728 10.283105 11.027708 41 H 4.597546 10.875896 8.954106 7.867522 8.911389 42 H 10.908174 4.578308 3.834516 4.521906 6.147430 43 H 10.730326 5.130883 2.770714 4.498258 7.246547 36 37 38 39 40 36 H 0.000000 37 H 5.544338 0.000000 38 H 6.612397 2.219668 0.000000 39 H 8.326359 4.667907 2.453908 0.000000 40 H 6.535576 6.329121 4.958636 4.302118 0.000000 41 H 4.103207 4.793973 4.298846 4.958025 2.482130 42 H 2.680733 7.107009 8.503105 10.412529 8.900357 43 H 3.325791 6.094204 7.711803 9.823156 9.073310 41 42 43 41 H 0.000000 42 H 6.536408 0.000000 43 H 6.701520 1.783484 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): 0.3176038 0.0584422 0.0553734 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 2805.3738303455 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000537 -0.000291 0.000145 Rot= 1.000000 0.000005 -0.000002 -0.000020 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2291 1604. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910878 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000004943 0.000005090 0.000003487 2 9 -0.000002546 -0.000003284 -0.000003716 3 9 -0.000006149 -0.000006515 -0.000004569 4 8 0.000005617 0.000002940 0.000002419 5 1 -0.000004561 0.000000414 -0.000000095 6 7 0.000002892 0.000001543 -0.000006837 7 7 -0.000000121 -0.000002403 -0.000001134 8 7 0.000004540 -0.000001891 -0.000003815 9 7 0.000000574 0.000000046 0.000001807 10 7 0.000002547 0.000000000 -0.000000488 11 6 -0.000002506 0.000002799 -0.000001353 12 6 -0.000004919 0.000004984 0.000007194 13 6 -0.000002865 -0.000001832 0.000003629 14 6 -0.000015489 0.000005725 0.000000434 15 6 0.000006073 -0.000007547 0.000000265 16 6 0.000001444 0.000004001 -0.000002815 17 6 0.000000908 0.000007546 0.000004985 18 6 -0.000000562 -0.000004023 -0.000001541 19 6 -0.000005380 -0.000005301 -0.000000047 20 6 0.000010066 0.000005933 0.000007867 21 6 0.000004776 -0.000006190 -0.000005351 22 6 0.000005652 -0.000003634 -0.000000639 23 6 0.000005396 -0.000000756 -0.000007586 24 6 -0.000004027 0.000002660 0.000007821 25 6 0.000000569 0.000003879 -0.000001437 26 6 0.000002109 0.000000331 -0.000004966 27 6 -0.000000267 0.000006037 0.000003990 28 6 0.000003559 -0.000003974 -0.000005006 29 6 -0.000000812 0.000000466 0.000005754 30 6 0.000002596 -0.000008179 -0.000004106 31 6 -0.000002764 0.000000858 0.000005026 32 1 -0.000000418 0.000000053 -0.000002421 33 1 -0.000000514 -0.000000350 0.000001520 34 1 -0.000002338 -0.000000579 0.000001192 35 1 -0.000001754 -0.000000551 0.000000473 36 1 -0.000002791 0.000001958 0.000000746 37 1 0.000001186 -0.000001908 0.000000575 38 1 0.000001106 -0.000001195 -0.000000299 39 1 0.000001142 -0.000000166 0.000000985 40 1 0.000000359 -0.000000162 0.000000560 41 1 0.000000326 0.000000717 -0.000001024 42 1 0.000000077 0.000002384 -0.000001989 43 1 0.000002213 0.000000079 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015489 RMS 0.000003881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009332 RMS 0.000002103 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= -5.41D-09 DEPred=-4.26D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.56D-03 DXMaxT set to 9.99D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00323 0.00337 0.00821 0.01109 Eigenvalues --- 0.01269 0.01515 0.01542 0.01710 0.01792 Eigenvalues --- 0.01800 0.01844 0.02024 0.02047 0.02072 Eigenvalues --- 0.02075 0.02091 0.02137 0.02143 0.02163 Eigenvalues --- 0.02179 0.02182 0.02192 0.02209 0.02215 Eigenvalues --- 0.02257 0.02304 0.02311 0.02425 0.02492 Eigenvalues --- 0.02518 0.02527 0.03075 0.03659 0.04720 Eigenvalues --- 0.05533 0.06080 0.06462 0.07217 0.07706 Eigenvalues --- 0.08141 0.08311 0.09513 0.12771 0.13487 Eigenvalues --- 0.15668 0.15865 0.15896 0.15981 0.15987 Eigenvalues --- 0.16002 0.16004 0.16010 0.16066 0.16120 Eigenvalues --- 0.16405 0.17625 0.19897 0.21823 0.22044 Eigenvalues --- 0.22535 0.22963 0.23484 0.23596 0.23815 Eigenvalues --- 0.23949 0.24121 0.24535 0.24887 0.25013 Eigenvalues --- 0.25029 0.25062 0.25468 0.25871 0.26167 Eigenvalues --- 0.27814 0.28726 0.31559 0.33220 0.34282 Eigenvalues --- 0.34518 0.34644 0.34953 0.35199 0.35328 Eigenvalues --- 0.35370 0.35418 0.35466 0.35539 0.35713 Eigenvalues --- 0.35837 0.35888 0.36538 0.36890 0.39393 Eigenvalues --- 0.40406 0.41027 0.41678 0.41991 0.42465 Eigenvalues --- 0.43528 0.44346 0.44611 0.45541 0.46288 Eigenvalues --- 0.46641 0.46758 0.46844 0.47978 0.48906 Eigenvalues --- 0.49644 0.50818 0.51707 0.52394 0.53811 Eigenvalues --- 0.53944 0.54622 0.55679 0.56975 0.60041 Eigenvalues --- 0.63217 0.69306 1.27104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.53627271D-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: 1.52151 -0.52151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026466 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34925 -0.00000 0.00001 -0.00001 0.00000 3.34926 R2 3.19820 -0.00000 -0.00001 -0.00001 -0.00002 3.19819 R3 2.53565 0.00001 -0.00000 0.00001 0.00001 2.53566 R4 2.57560 -0.00001 0.00001 -0.00001 -0.00000 2.57560 R5 1.82573 0.00000 -0.00001 0.00000 -0.00001 1.82572 R6 2.66143 -0.00000 0.00002 -0.00000 0.00002 2.66146 R7 2.56728 -0.00000 0.00001 0.00000 0.00001 2.56729 R8 2.49095 0.00001 -0.00000 0.00001 0.00001 2.49096 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54630 -0.00001 0.00000 -0.00001 -0.00001 2.54629 R12 2.71966 0.00000 0.00000 0.00001 0.00001 2.71967 R13 2.52895 0.00000 -0.00000 0.00000 0.00000 2.52895 R14 2.53658 0.00000 0.00000 0.00000 0.00000 2.53658 R15 2.19547 -0.00000 0.00000 -0.00000 0.00000 2.19547 R16 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.92179 0.00000 0.00000 0.00001 0.00001 2.92180 R19 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05649 R20 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R21 2.96291 -0.00001 -0.00003 -0.00002 -0.00005 2.96286 R22 2.78680 -0.00000 0.00000 -0.00001 -0.00000 2.78680 R23 2.64206 0.00000 -0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 0.00000 2.63676 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64225 -0.00001 0.00000 -0.00001 -0.00001 2.64224 R28 2.59842 -0.00000 0.00001 -0.00000 0.00000 2.59843 R29 2.05780 0.00000 -0.00000 -0.00000 -0.00000 2.05780 R30 2.57843 0.00000 -0.00000 0.00000 -0.00000 2.57843 R31 2.61822 0.00000 -0.00000 -0.00000 -0.00001 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64031 0.00000 0.00000 0.00001 0.00001 2.64032 R34 2.04349 0.00000 -0.00000 0.00000 0.00000 2.04350 R35 2.78013 -0.00000 0.00000 -0.00001 -0.00000 2.78013 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64803 -0.00001 0.00000 -0.00001 -0.00000 2.64803 R38 2.61790 0.00000 0.00000 0.00001 0.00001 2.61790 R39 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00001 2.64720 R41 2.04945 0.00000 -0.00000 0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70201 0.00000 -0.00000 0.00001 0.00000 2.70201 R44 2.61715 0.00001 -0.00000 0.00001 0.00000 2.61715 R45 2.04970 0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 A1 1.55436 0.00000 -0.00000 0.00000 0.00000 1.55436 A2 1.89944 -0.00000 -0.00000 -0.00001 -0.00001 1.89942 A3 1.78671 -0.00000 -0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91568 -0.00000 -0.00000 0.00000 -0.00000 1.91568 A6 2.10943 0.00000 -0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00001 -0.00001 0.00000 2.25716 A8 1.95903 0.00000 0.00000 0.00000 0.00001 1.95903 A9 2.01206 -0.00000 -0.00000 -0.00000 -0.00000 2.01206 A10 2.15057 -0.00000 -0.00000 -0.00000 -0.00000 2.15056 A11 2.12053 0.00000 0.00000 0.00000 0.00001 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21599 0.00000 0.00001 0.00000 0.00001 2.21600 A14 2.14141 -0.00000 -0.00001 -0.00001 -0.00002 2.14140 A15 1.95958 0.00000 0.00000 0.00001 0.00001 1.95958 A16 1.87685 -0.00000 -0.00001 -0.00001 -0.00002 1.87683 A17 1.91099 -0.00000 0.00001 0.00000 0.00001 1.91100 A18 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A19 1.88217 0.00000 -0.00000 0.00001 0.00001 1.88218 A20 1.91425 0.00000 -0.00000 -0.00000 -0.00001 1.91424 A21 1.83798 0.00000 -0.00001 -0.00000 -0.00001 1.83797 A22 1.94824 0.00000 0.00000 0.00001 0.00001 1.94825 A23 1.95719 -0.00000 -0.00001 -0.00002 -0.00003 1.95716 A24 1.92999 -0.00000 0.00001 -0.00002 -0.00001 1.92998 A25 1.95141 -0.00000 -0.00001 -0.00003 -0.00004 1.95137 A26 1.84141 0.00000 0.00003 0.00005 0.00008 1.84149 A27 2.09254 0.00001 0.00001 0.00001 0.00002 2.09256 A28 2.11985 -0.00001 -0.00000 -0.00001 -0.00001 2.11984 A29 2.06903 -0.00000 -0.00001 -0.00000 -0.00001 2.06902 A30 2.08108 0.00000 0.00000 0.00001 0.00001 2.08109 A31 2.13378 -0.00000 -0.00001 -0.00001 -0.00002 2.13376 A32 2.06604 -0.00000 0.00001 0.00000 0.00001 2.06605 A33 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A34 2.09062 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 0.00000 -0.00000 0.00000 -0.00000 2.12265 A36 2.05392 -0.00000 0.00000 -0.00001 -0.00001 2.05391 A37 2.07439 0.00000 -0.00000 0.00000 0.00000 2.07439 A38 2.15238 0.00000 0.00000 0.00000 0.00001 2.15239 A39 2.12358 0.00000 -0.00001 0.00002 0.00001 2.12359 A40 2.06429 -0.00000 -0.00001 0.00000 -0.00001 2.06428 A41 2.10740 0.00000 -0.00000 0.00001 0.00001 2.10740 A42 2.11057 -0.00000 0.00001 -0.00001 0.00000 2.11057 A43 2.23081 0.00000 0.00000 -0.00001 -0.00001 2.23080 A44 2.04363 0.00000 -0.00000 0.00001 0.00001 2.04364 A45 2.00865 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96582 -0.00000 -0.00000 -0.00000 -0.00000 1.96581 A47 2.18990 -0.00000 -0.00000 -0.00000 -0.00000 2.18990 A48 2.12628 0.00000 0.00000 0.00001 0.00001 2.12629 A49 1.94565 0.00000 0.00001 0.00000 0.00001 1.94566 A50 2.10100 -0.00000 -0.00001 -0.00000 -0.00001 2.10099 A51 2.23649 0.00000 0.00000 0.00000 0.00000 2.23649 A52 1.99986 -0.00000 -0.00001 -0.00001 -0.00001 1.99985 A53 2.09327 -0.00000 -0.00000 0.00000 0.00000 2.09327 A54 2.19000 0.00000 0.00001 0.00001 0.00001 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A56 2.08058 -0.00000 -0.00000 0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 -0.00000 0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00001 -0.00000 0.00001 2.10622 A60 2.07059 0.00000 -0.00001 0.00000 -0.00001 2.07058 A61 2.09029 0.00000 -0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 -0.00000 0.00000 -0.00000 2.10113 A63 2.09177 -0.00000 0.00000 -0.00000 0.00000 2.09177 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 -0.00000 0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 -0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A69 2.10125 0.00000 -0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A73 3.14044 0.00000 -0.00001 0.00001 0.00000 3.14044 A74 3.14138 0.00000 0.00000 0.00002 0.00002 3.14139 D1 -0.00447 -0.00000 0.00001 -0.00010 -0.00008 -0.00455 D2 3.08533 0.00000 0.00001 -0.00003 -0.00002 3.08530 D3 -0.00194 0.00000 -0.00001 0.00010 0.00009 -0.00185 D4 3.13078 0.00000 0.00003 0.00003 0.00006 3.13084 D5 -2.88040 -0.00000 -0.00005 -0.00005 -0.00010 -2.88050 D6 -0.78535 -0.00000 -0.00005 -0.00007 -0.00011 -0.78547 D7 1.27671 0.00000 -0.00002 -0.00001 -0.00003 1.27669 D8 0.00285 0.00000 -0.00001 0.00001 -0.00000 0.00285 D9 3.13740 0.00000 -0.00000 0.00001 0.00001 3.13740 D10 -0.00574 -0.00000 0.00002 -0.00003 -0.00001 -0.00575 D11 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D12 -0.00472 -0.00000 0.00001 -0.00003 -0.00002 -0.00474 D13 -3.10436 0.00000 -0.00001 -0.00001 -0.00001 -3.10438 D14 0.00114 -0.00000 -0.00000 0.00001 0.00001 0.00115 D15 -3.13354 0.00000 -0.00001 0.00001 0.00000 -3.13353 D16 0.00696 0.00000 -0.00002 0.00004 0.00002 0.00697 D17 -3.13407 0.00000 -0.00000 0.00001 0.00001 -3.13406 D18 3.10199 0.00000 0.00000 0.00001 0.00002 3.10200 D19 -0.03903 -0.00000 0.00002 -0.00001 0.00000 -0.03903 D20 1.78374 -0.00000 0.00002 0.00001 0.00003 1.78377 D21 -0.33062 -0.00000 0.00002 0.00002 0.00004 -0.33057 D22 -2.40944 0.00000 0.00003 0.00003 0.00006 -2.40939 D23 -1.30680 0.00000 -0.00000 0.00004 0.00004 -1.30677 D24 2.86202 0.00000 -0.00000 0.00005 0.00005 2.86207 D25 0.78320 0.00000 0.00000 0.00006 0.00006 0.78326 D26 0.00988 0.00000 -0.00001 0.00007 0.00006 0.00993 D27 -3.08207 -0.00000 -0.00001 0.00001 -0.00000 -3.08207 D28 -0.01163 0.00000 0.00000 0.00001 0.00001 -0.01162 D29 3.14100 -0.00000 -0.00001 -0.00002 -0.00003 3.14097 D30 1.14432 0.00000 0.00004 0.00001 0.00005 1.14437 D31 -0.96274 0.00000 0.00004 0.00001 0.00005 -0.96269 D32 -3.00905 -0.00000 0.00001 -0.00003 -0.00002 -3.00907 D33 -3.04948 0.00000 0.00003 -0.00001 0.00003 -3.04945 D34 1.12664 0.00000 0.00004 -0.00001 0.00003 1.12667 D35 -0.91966 -0.00000 0.00000 -0.00005 -0.00004 -0.91971 D36 -0.96239 0.00000 0.00003 -0.00000 0.00002 -0.96236 D37 -3.06945 0.00000 0.00003 -0.00000 0.00003 -3.06943 D38 1.16742 -0.00000 -0.00000 -0.00004 -0.00005 1.16738 D39 -0.05343 -0.00000 0.00000 -0.00006 -0.00006 -0.05349 D40 -3.13024 -0.00000 -0.00000 -0.00006 -0.00007 -3.13031 D41 1.98663 0.00000 -0.00001 -0.00007 -0.00008 1.98656 D42 -1.09018 0.00000 -0.00001 -0.00007 -0.00008 -1.09027 D43 -2.18363 -0.00000 -0.00000 -0.00007 -0.00008 -2.18370 D44 1.02274 -0.00000 -0.00001 -0.00008 -0.00008 1.02266 D45 0.09659 -0.00000 0.00012 0.00004 0.00016 0.09675 D46 -3.02900 -0.00000 0.00008 0.00002 0.00010 -3.02890 D47 -1.96325 -0.00000 0.00015 0.00007 0.00022 -1.96303 D48 1.19434 -0.00000 0.00011 0.00005 0.00016 1.19451 D49 2.22101 0.00000 0.00013 0.00007 0.00020 2.22121 D50 -0.90458 0.00000 0.00009 0.00005 0.00014 -0.90443 D51 -3.10324 -0.00000 -0.00001 -0.00001 -0.00002 -3.10326 D52 -0.03567 0.00000 0.00003 0.00002 0.00005 -0.03562 D53 -0.02455 -0.00000 -0.00000 -0.00001 -0.00001 -0.02456 D54 3.04302 0.00000 0.00003 0.00003 0.00006 3.04308 D55 0.06334 0.00000 -0.00002 0.00003 0.00002 0.06336 D56 -3.12429 0.00000 0.00001 0.00002 0.00003 -3.12426 D57 -3.01432 -0.00000 -0.00002 0.00003 0.00001 -3.01431 D58 0.08123 0.00000 0.00001 0.00002 0.00002 0.08125 D59 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D60 -0.06661 -0.00000 -0.00000 0.00001 0.00001 -0.06660 D61 0.07174 -0.00000 -0.00003 -0.00005 -0.00008 0.07166 D62 -3.13705 -0.00000 -0.00003 -0.00003 -0.00006 -3.13712 D63 -3.10933 0.00000 -0.00000 0.00001 0.00001 -3.10933 D64 0.10554 0.00000 -0.00001 0.00001 -0.00000 0.10554 D65 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10031 D66 -2.96800 0.00000 -0.00001 -0.00001 -0.00001 -2.96801 D67 -0.04300 0.00000 -0.00000 0.00002 0.00001 -0.04299 D68 3.02177 0.00000 0.00001 0.00001 0.00002 3.02180 D69 3.04715 -0.00000 0.00002 -0.00003 -0.00001 3.04714 D70 -0.04726 -0.00000 -0.00000 -0.00002 -0.00002 -0.04728 D71 0.08412 -0.00000 -0.00003 -0.00012 -0.00016 0.08396 D72 -3.11375 -0.00000 -0.00004 -0.00006 -0.00009 -3.11384 D73 -3.07321 -0.00000 0.00000 -0.00010 -0.00010 -3.07331 D74 0.01211 -0.00000 -0.00000 -0.00004 -0.00004 0.01208 D75 0.00812 -0.00000 0.00001 -0.00009 -0.00008 0.00805 D76 3.13797 -0.00000 0.00002 -0.00005 -0.00003 3.13794 D77 -3.12373 -0.00000 -0.00004 -0.00001 -0.00005 -3.12378 D78 0.00612 0.00000 -0.00003 0.00002 -0.00000 0.00611 D79 -3.06633 0.00000 -0.00036 0.00005 -0.00031 -3.06664 D80 0.07483 -0.00000 -0.00036 0.00005 -0.00031 0.07452 D81 0.08759 -0.00000 -0.00038 0.00002 -0.00036 0.08723 D82 -3.05445 -0.00000 -0.00037 0.00002 -0.00036 -3.05480 D83 -3.13875 -0.00000 -0.00001 -0.00000 -0.00001 -3.13876 D84 0.00975 -0.00000 -0.00004 -0.00000 -0.00004 0.00971 D85 0.00329 -0.00000 -0.00001 0.00000 -0.00001 0.00327 D86 -3.13141 -0.00000 -0.00004 0.00000 -0.00004 -3.13145 D87 3.13905 0.00000 0.00001 0.00000 0.00001 3.13906 D88 -0.00159 0.00000 0.00001 0.00000 0.00001 -0.00158 D89 -0.00297 -0.00000 0.00001 -0.00000 0.00001 -0.00296 D90 3.13957 0.00000 0.00001 -0.00000 0.00001 3.13959 D91 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D92 -3.14041 -0.00000 -0.00001 0.00000 -0.00001 -3.14042 D93 3.13359 0.00000 0.00004 -0.00000 0.00003 3.13362 D94 -0.00558 0.00000 0.00002 -0.00000 0.00002 -0.00556 D95 -0.00117 -0.00000 0.00001 -0.00000 0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13802 0.00000 0.00002 -0.00000 0.00001 3.13804 D98 -0.00242 -0.00000 0.00001 -0.00000 0.00001 -0.00241 D99 0.00148 0.00000 -0.00001 0.00000 -0.00001 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D104 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14022 0.00000 -0.00001 0.00000 -0.00001 -3.14023 D106 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001102 0.000006 NO RMS Displacement 0.000265 0.000004 NO Predicted change in Energy=-2.718416D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191826 5.345722 7.723911 2 9 0 -0.336251 7.412671 1.484330 3 9 0 2.978100 10.159886 4.812808 4 8 0 2.744426 5.924399 5.047889 5 1 0 1.795797 5.745270 5.010178 6 7 0 5.130041 6.101390 1.596784 7 7 0 4.904365 8.157144 2.514022 8 7 0 4.749762 7.197998 3.451691 9 7 0 1.894044 7.714956 8.751400 10 7 0 -0.119077 9.171766 15.934125 11 6 0 5.130346 7.448875 1.423754 12 6 0 4.882395 5.982278 2.885979 13 6 0 4.434437 7.540809 4.813422 14 6 0 2.940829 7.315726 5.143657 15 6 0 2.029590 8.098632 4.136211 16 6 0 1.210751 7.396472 3.246712 17 6 0 0.444685 8.101677 2.330420 18 6 0 0.410398 9.499461 2.325259 19 6 0 1.256549 10.162336 3.182771 20 6 0 2.068818 9.490679 4.049266 21 6 0 2.590509 7.835816 6.478405 22 6 0 2.218749 7.113586 7.600805 23 6 0 1.744119 5.493615 9.349313 24 6 0 1.636514 6.833514 9.730433 25 6 0 1.262267 7.312794 11.070061 26 6 0 1.072054 6.430125 12.141063 27 6 0 0.716496 6.904149 13.393274 28 6 0 0.546256 8.280121 13.593425 29 6 0 0.736885 9.171754 12.529592 30 6 0 1.091884 8.687495 11.281586 31 6 0 0.179287 8.772753 14.884587 32 1 0 5.308171 7.923486 0.468396 33 1 0 4.790341 5.064075 3.447735 34 1 0 1.201748 6.313966 3.200591 35 1 0 -0.325001 10.004778 1.701053 36 1 0 2.608338 8.912773 6.609414 37 1 0 1.571555 4.612081 9.951381 38 1 0 1.206375 5.361752 12.008422 39 1 0 0.571532 6.216513 14.219305 40 1 0 0.604991 10.236669 12.687826 41 1 0 1.241592 9.368524 10.451303 42 1 0 4.693647 8.588028 4.956323 43 1 0 5.024863 6.919484 5.492111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042431 0.000000 3 F 5.680574 5.441588 0.000000 4 O 2.793086 4.940090 4.248438 0.000000 5 H 2.771430 4.444937 4.574454 0.966129 0.000000 6 N 6.837092 5.622495 5.607589 4.199120 4.784899 7 N 6.511905 5.392454 3.606368 4.008861 4.659519 8 N 5.312799 5.457484 3.710015 2.862040 3.642143 9 N 2.599553 7.607621 4.760815 4.200623 4.229191 10 N 9.348074 14.558096 11.586742 11.715596 11.607766 11 C 7.262929 5.467053 4.844320 4.599022 5.184971 12 C 5.572248 5.589715 4.979098 3.041071 3.754394 13 C 4.280030 5.818826 2.996745 2.350296 3.197669 14 C 3.331612 4.913179 2.863581 1.408381 1.948139 15 C 4.525089 3.619423 2.367746 2.463623 2.521268 16 C 5.021294 2.345096 3.634919 2.786287 2.485670 17 C 6.303772 1.341812 4.100813 4.173007 3.815660 18 C 7.040772 2.370514 3.635540 5.063740 4.818928 19 C 6.685541 3.603106 2.370815 4.863389 4.810475 20 C 5.540651 4.084284 1.362949 3.764578 3.876336 21 C 2.812615 5.803944 2.885436 2.392400 2.675376 22 C 1.772350 6.635416 4.198748 2.864940 2.960156 23 C 1.692408 8.358749 6.623948 4.437166 4.346734 24 C 2.558910 8.498555 6.086677 4.896955 4.846695 25 C 3.991261 9.718615 7.085424 6.355391 6.282035 26 C 4.684127 10.794197 8.440820 7.305183 7.200163 27 C 6.061927 11.966195 9.451935 8.643949 8.531365 28 C 6.765337 12.172160 9.303043 9.132774 9.036534 29 C 6.312681 11.235827 8.096184 8.399489 8.330887 30 C 5.003435 9.982533 6.897161 7.016022 6.962954 31 C 8.189636 13.478965 10.545057 10.557163 10.453837 32 H 8.306563 5.757826 5.413375 5.616129 6.140780 33 H 5.011715 5.970998 5.578076 2.736132 3.445656 34 H 4.730558 2.553067 4.532744 2.438058 1.987691 35 H 8.019728 2.601175 4.540656 6.105095 5.795818 36 H 3.760244 6.098147 2.218065 3.374501 3.640172 37 H 2.425816 9.119978 7.691648 5.209802 5.074435 38 H 4.396407 10.832473 8.828248 7.150607 7.033485 39 H 6.750834 12.823200 10.479692 9.429828 9.302092 40 H 7.147017 11.592206 8.225172 9.030033 8.974239 41 H 4.952226 9.312442 5.952675 6.581595 6.560561 42 H 4.942792 6.223832 2.331188 3.301934 4.059767 43 H 3.934941 6.711713 3.892416 2.527434 3.469568 6 7 8 9 10 6 N 0.000000 7 N 2.262383 0.000000 8 N 2.188113 1.350217 0.000000 9 N 8.016470 6.939917 6.042291 0.000000 10 N 15.573689 14.365361 13.542988 7.600427 0.000000 11 C 1.358549 1.319620 2.078536 8.014914 15.526612 12 C 1.318158 2.206552 1.347440 6.807023 14.333236 13 C 3.592013 2.426509 1.439188 4.689519 12.127017 14 C 4.341378 3.387984 2.479687 3.777691 11.368470 15 C 4.477774 3.301401 2.946022 4.633092 12.039899 16 C 4.445259 3.841645 3.550493 5.556069 12.879851 17 C 5.147030 4.463802 4.539556 6.593874 13.657369 18 C 5.861108 4.693951 5.039410 6.832345 13.623104 19 C 5.831858 4.215991 4.589352 6.116019 12.863538 20 C 5.183921 3.489358 3.577841 5.029294 12.088774 21 C 5.769547 4.601468 3.772291 2.380373 9.926594 22 C 6.748958 5.846102 4.860895 1.338263 8.896391 23 C 8.481484 7.987663 6.835259 2.305285 7.769173 24 C 8.882397 8.031652 7.017675 1.342300 6.858230 25 C 10.303890 9.337216 8.379461 2.436610 5.387301 26 C 11.302970 10.504719 9.466802 3.717025 4.829359 27 C 12.620656 11.724605 10.732597 4.857059 3.506593 28 C 13.026026 11.906360 11.031556 5.057781 2.591636 29 C 12.175929 10.895364 10.119643 4.211415 3.510487 30 C 10.806944 9.575305 8.769602 2.826859 4.831881 31 C 14.429548 13.256554 12.412905 6.455642 1.161793 32 H 2.150587 2.098152 3.120610 8.961468 16.437823 33 H 2.148823 3.232939 2.134312 6.598830 14.031587 34 H 4.248396 4.192618 3.665101 5.766587 13.116954 35 H 6.708561 5.605438 6.057720 7.737883 14.258915 36 H 6.276091 4.755518 4.182985 2.555989 9.718853 37 H 9.202182 8.887598 7.683354 3.342423 7.709877 38 H 11.150983 10.565651 9.441664 4.076598 5.628870 39 H 13.420927 12.631435 11.591481 5.821714 3.485838 40 H 12.672325 11.239009 10.569713 4.849345 3.492385 41 H 10.207679 8.825179 8.124839 2.459604 5.652563 42 H 4.202417 2.488956 2.049207 4.796106 12.000633 43 H 3.981697 3.227280 2.077634 4.588875 11.856161 11 12 13 14 15 11 C 0.000000 12 C 2.085783 0.000000 13 C 3.461589 2.518873 0.000000 14 C 4.318494 3.262647 1.546150 0.000000 15 C 4.170647 3.765704 2.559896 1.567879 0.000000 16 C 4.323094 3.951081 3.587138 2.568674 1.398118 17 C 4.817012 4.949117 4.732652 3.842233 2.402668 18 C 5.224511 5.716969 5.120562 4.372086 2.804220 19 C 5.046118 5.541455 4.430620 3.845134 2.401148 20 C 4.520535 4.645248 3.159443 2.586216 1.395311 21 C 5.670096 4.646919 2.501852 1.474710 2.422720 22 C 6.837088 5.532128 3.586264 2.569015 3.606869 23 C 8.837651 7.201545 5.657130 4.737062 5.834728 24 C 9.032522 7.622787 5.701371 4.792941 5.748943 25 C 10.393834 9.047364 7.018559 6.159533 7.020299 26 C 11.505142 10.018774 8.138400 7.296595 8.232766 27 C 12.769033 11.340537 9.372420 8.554135 9.425721 28 C 13.030953 11.778437 9.630835 8.835305 9.574555 29 C 12.066916 10.970746 8.710404 7.928067 8.559878 30 C 10.724747 9.600644 7.370528 6.555495 7.230659 31 C 14.403460 13.186075 11.002379 10.229114 10.927289 32 H 1.081474 3.129582 4.448495 5.275580 4.922666 33 H 3.146327 1.080343 2.850610 3.371465 4.159841 34 H 4.458593 3.708929 3.815317 2.793462 2.178472 35 H 6.030783 6.685920 6.197599 5.454188 3.886835 36 H 5.949336 5.255768 2.905599 2.193069 2.667304 37 H 9.666065 7.922058 6.570552 5.683205 6.795737 38 H 11.479931 9.854802 8.181484 7.345158 8.374956 39 H 13.639195 12.127765 10.254093 9.444005 10.360361 40 H 12.455117 11.509658 9.161798 8.420364 8.929211 41 H 10.015194 9.052968 6.732050 5.939065 6.489527 42 H 3.737301 3.333448 1.088245 2.173986 2.830069 43 H 4.104011 2.773188 1.093282 2.149797 3.492924 16 17 18 19 20 16 C 0.000000 17 C 1.386998 0.000000 18 C 2.431502 1.398214 0.000000 19 C 2.766982 2.373171 1.375028 0.000000 20 C 2.401265 2.742548 2.392202 1.364447 0.000000 21 C 3.541270 4.677716 4.976868 4.248922 2.985205 22 C 4.478192 5.648060 6.065798 5.453413 4.276269 23 C 6.414599 7.599696 8.195300 7.749898 6.646236 24 C 6.522026 7.601900 7.965377 7.355087 6.286737 25 C 7.823966 8.813178 9.054212 8.386254 7.394949 26 C 8.947767 9.971780 10.305756 9.706411 8.708484 27 C 10.170515 11.130799 11.372347 10.731346 9.789248 28 C 10.405616 11.264877 11.334761 10.603252 9.740360 29 C 9.462982 10.259316 10.214812 9.413520 8.590208 30 C 8.138800 8.993632 9.018841 8.233654 7.342067 31 C 11.764276 12.574892 12.582457 11.833170 11.022247 32 H 4.978518 5.210795 5.469901 5.366183 5.076627 33 H 4.277142 5.418499 6.333758 6.208876 5.230999 34 H 1.083525 2.127499 3.397031 3.848801 3.400524 35 H 3.398656 2.147164 1.088940 2.172928 3.392458 36 H 3.944639 4.863030 4.850683 3.889810 2.679443 37 H 7.268809 8.457314 9.131949 8.758917 7.673522 38 H 8.994868 10.087174 10.560201 10.046901 9.007774 39 H 11.054352 12.038086 12.339855 11.740691 10.788499 40 H 9.877666 10.576377 10.390579 9.527650 8.793407 41 H 7.469677 8.257646 8.169493 7.311766 6.456416 42 H 4.058711 5.018524 5.108760 4.175832 2.920148 43 H 4.451604 5.689631 6.162671 5.481727 4.175051 21 22 23 24 25 21 C 0.000000 22 C 1.385498 0.000000 23 C 3.800579 2.430404 0.000000 24 C 3.534177 2.225478 1.397197 0.000000 25 C 4.808439 3.604203 2.550013 1.471181 0.000000 26 C 6.028878 4.732438 3.020362 2.508481 1.400832 27 C 7.224634 5.987764 4.404456 3.777278 2.421193 28 C 7.416191 6.330050 5.216510 4.266620 2.795668 29 C 6.468193 5.543006 4.965622 3.756593 2.421155 30 C 5.103115 4.158745 3.789453 2.477891 1.401276 31 C 8.795212 7.743754 6.621231 5.696443 4.225510 32 H 6.596482 7.814840 9.873067 10.022696 11.363872 33 H 4.659051 5.297317 6.655269 7.249126 8.695050 34 H 3.871530 4.586454 6.226871 6.564890 7.932835 35 H 6.002307 7.045333 9.117441 8.852988 9.876462 36 H 1.085042 2.090862 4.465934 3.874083 4.926379 37 H 4.846886 3.493079 1.081372 2.233339 2.939550 38 H 6.214331 4.849836 2.716139 2.745967 2.165689 39 H 8.162105 6.879143 5.061063 4.654552 3.405390 40 H 6.947179 6.183498 5.910993 4.625114 3.405616 41 H 4.466844 3.763632 4.059783 2.664938 2.146932 42 H 2.702914 3.910547 6.129720 5.934349 7.125895 43 H 2.781819 3.515472 5.260647 5.426940 6.739833 26 27 28 29 30 26 C 0.000000 27 C 1.385335 0.000000 28 C 2.410043 1.400836 0.000000 29 C 2.789234 2.426602 1.401103 0.000000 30 C 2.415536 2.789348 2.410034 1.384937 0.000000 31 C 3.716432 2.450365 1.429843 2.452778 3.717758 32 H 12.507037 13.754090 13.966725 12.958676 11.631245 33 H 9.553308 10.903936 11.458195 10.760281 9.390259 34 H 8.942167 10.221280 10.597473 9.767973 8.423074 35 H 11.123116 12.141113 12.048321 10.912322 9.773914 36 H 6.254826 7.323550 7.309503 6.214331 4.917272 37 H 2.889549 4.222716 5.269748 5.304194 4.313760 38 H 1.084922 2.129973 3.385981 3.874036 3.406165 39 H 2.148312 1.084521 2.156581 3.408214 3.873850 40 H 3.873871 3.408193 2.156766 1.084655 2.148143 41 H 3.393850 3.873507 3.397211 2.147727 1.084243 42 H 8.330244 9.478149 9.586198 8.564526 7.279528 43 H 7.750660 8.999480 9.356311 8.543162 7.218878 31 32 33 34 35 31 C 0.000000 32 H 15.324923 0.000000 33 H 12.877022 4.161832 0.000000 34 H 11.983606 5.188271 3.808058 0.000000 35 H 13.250576 6.130567 7.323125 4.266342 0.000000 36 H 8.625449 6.780848 5.437814 4.511360 5.821423 37 H 6.601979 10.717029 7.270646 6.971824 10.037231 38 H 4.578446 12.512370 9.285407 8.859154 11.408096 39 H 2.670360 14.643668 11.625540 11.037152 13.109590 40 H 2.673954 13.296059 11.386490 10.283547 11.028501 41 H 4.597547 10.875828 8.953874 7.867956 8.912122 42 H 10.907978 4.578291 3.834505 4.521870 6.147422 43 H 10.729997 5.130886 2.770742 4.498213 7.246531 36 37 38 39 40 36 H 0.000000 37 H 5.544331 0.000000 38 H 6.612452 2.219635 0.000000 39 H 8.326393 4.667914 2.453904 0.000000 40 H 6.535533 6.329168 4.958635 4.302116 0.000000 41 H 4.103147 4.794012 4.298846 4.958023 2.482130 42 H 2.680799 7.106772 8.503059 10.412432 8.900071 43 H 3.325833 6.093811 7.711659 9.822945 9.072888 41 42 43 41 H 0.000000 42 H 6.536105 0.000000 43 H 6.701084 1.783482 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): 0.3176124 0.0584408 0.0553725 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 2805.3704716799 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000145 -0.000083 0.000024 Rot= 1.000000 0.000001 -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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910878 A.U. after 7 cycles NFock= 7 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 0.000003359 0.000004266 0.000003422 2 9 -0.000002163 -0.000001941 -0.000002034 3 9 -0.000005134 -0.000003902 -0.000003565 4 8 0.000009060 0.000007538 -0.000000369 5 1 -0.000008787 -0.000000548 -0.000001761 6 7 0.000001367 0.000002874 -0.000003692 7 7 0.000001488 -0.000000052 0.000001135 8 7 0.000002089 -0.000000173 -0.000004182 9 7 0.000001308 0.000000733 0.000004056 10 7 0.000002257 -0.000000457 -0.000001631 11 6 -0.000003590 -0.000001547 -0.000000587 12 6 -0.000002291 0.000002960 0.000005221 13 6 -0.000002046 0.000000995 0.000000121 14 6 -0.000007900 -0.000005919 0.000002947 15 6 0.000000657 -0.000000790 -0.000003100 16 6 0.000000836 0.000000100 0.000000636 17 6 0.000000994 0.000005873 0.000004356 18 6 0.000000118 -0.000002834 -0.000000502 19 6 -0.000005640 -0.000005228 -0.000001884 20 6 0.000008467 0.000004033 0.000007062 21 6 0.000002216 -0.000000329 -0.000001980 22 6 -0.000000884 -0.000004870 -0.000002796 23 6 -0.000002337 -0.000000898 -0.000003485 24 6 0.000001387 0.000001778 0.000002825 25 6 0.000001261 0.000001964 -0.000001183 26 6 0.000000905 0.000001591 -0.000001069 27 6 0.000000940 0.000003262 -0.000000047 28 6 0.000002455 -0.000001693 -0.000003092 29 6 -0.000000052 -0.000001635 0.000003113 30 6 0.000001247 -0.000004223 -0.000001985 31 6 -0.000001734 0.000001031 0.000005265 32 1 -0.000000555 0.000000424 -0.000001800 33 1 -0.000000253 -0.000001295 0.000000145 34 1 -0.000001100 -0.000001199 -0.000000423 35 1 -0.000001311 0.000000160 0.000000131 36 1 -0.000001239 0.000000893 0.000000955 37 1 0.000000611 -0.000001201 0.000000641 38 1 0.000001282 -0.000001538 -0.000000496 39 1 0.000001109 -0.000000440 0.000001317 40 1 0.000000249 0.000000513 0.000000622 41 1 0.000000467 0.000000469 -0.000000793 42 1 -0.000000792 0.000001983 -0.000001274 43 1 0.000001679 -0.000000730 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009060 RMS 0.000002870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008800 RMS 0.000001528 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= -2.66D-09 DEPred=-2.72D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 9.10D-04 DXMaxT set to 9.99D-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 0.00291 0.00376 0.00712 0.01090 Eigenvalues --- 0.01270 0.01498 0.01542 0.01727 0.01795 Eigenvalues --- 0.01819 0.01867 0.02030 0.02043 0.02069 Eigenvalues --- 0.02075 0.02085 0.02137 0.02143 0.02178 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02235 Eigenvalues --- 0.02293 0.02305 0.02400 0.02466 0.02513 Eigenvalues --- 0.02522 0.02575 0.03480 0.03849 0.04739 Eigenvalues --- 0.05549 0.06231 0.06432 0.07250 0.07708 Eigenvalues --- 0.08154 0.08301 0.09461 0.12737 0.13428 Eigenvalues --- 0.15677 0.15802 0.15924 0.15983 0.15988 Eigenvalues --- 0.16002 0.16005 0.16012 0.16093 0.16140 Eigenvalues --- 0.16386 0.17365 0.19464 0.22000 0.22213 Eigenvalues --- 0.22532 0.22990 0.23576 0.23620 0.23839 Eigenvalues --- 0.23912 0.24151 0.24537 0.24868 0.25013 Eigenvalues --- 0.25024 0.25068 0.25415 0.25870 0.26399 Eigenvalues --- 0.27534 0.28270 0.31672 0.33184 0.34242 Eigenvalues --- 0.34371 0.34685 0.34955 0.35188 0.35327 Eigenvalues --- 0.35371 0.35433 0.35465 0.35538 0.35705 Eigenvalues --- 0.35831 0.35889 0.36570 0.36612 0.39573 Eigenvalues --- 0.40263 0.41063 0.41731 0.42050 0.42463 Eigenvalues --- 0.43613 0.44380 0.44717 0.45536 0.46173 Eigenvalues --- 0.46601 0.46701 0.46791 0.48024 0.48923 Eigenvalues --- 0.49301 0.50606 0.51703 0.52318 0.52475 Eigenvalues --- 0.53935 0.54500 0.55597 0.57020 0.60214 Eigenvalues --- 0.64510 0.66137 1.27236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.49342497D-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: 1.65054 -0.65054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020889 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 3.34926 -0.00000 0.00000 -0.00001 -0.00001 3.34925 R2 3.19819 -0.00000 -0.00001 -0.00000 -0.00001 3.19818 R3 2.53566 0.00000 0.00000 0.00000 0.00001 2.53566 R4 2.57560 -0.00001 -0.00000 -0.00001 -0.00001 2.57559 R5 1.82572 0.00001 -0.00000 0.00001 0.00000 1.82572 R6 2.66146 -0.00001 0.00002 -0.00001 0.00000 2.66146 R7 2.56729 -0.00000 0.00000 -0.00000 0.00000 2.56729 R8 2.49096 0.00000 0.00000 0.00000 0.00001 2.49096 R9 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R10 2.49372 0.00000 -0.00000 0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 -0.00000 -0.00001 2.54629 R12 2.71967 0.00000 0.00000 0.00000 0.00001 2.71968 R13 2.52895 0.00000 0.00000 0.00000 0.00000 2.52895 R14 2.53658 -0.00000 0.00000 -0.00000 0.00000 2.53658 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92180 0.00000 0.00001 0.00000 0.00001 2.92181 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06600 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96286 -0.00000 -0.00003 0.00000 -0.00003 2.96283 R22 2.78680 0.00000 -0.00000 0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R24 2.63676 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64224 -0.00000 -0.00000 -0.00000 -0.00001 2.64223 R28 2.59843 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57843 0.00000 -0.00000 0.00000 0.00000 2.57843 R31 2.61821 0.00000 -0.00000 0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05044 R33 2.64032 0.00000 0.00001 0.00000 0.00001 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78013 -0.00000 -0.00000 -0.00000 -0.00001 2.78012 R36 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R37 2.64803 -0.00000 -0.00000 -0.00000 -0.00001 2.64802 R38 2.61790 0.00000 0.00000 0.00000 0.00001 2.61791 R39 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R40 2.64720 -0.00000 -0.00000 -0.00000 -0.00001 2.64719 R41 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R43 2.70201 0.00000 0.00000 0.00000 0.00001 2.70202 R44 2.61715 0.00000 0.00000 0.00000 0.00001 2.61716 R45 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55436 0.00000 0.00000 0.00000 0.00000 1.55436 A2 1.89942 -0.00000 -0.00001 -0.00001 -0.00001 1.89941 A3 1.78670 0.00000 -0.00000 0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 0.00000 1.78452 A5 1.91568 0.00000 -0.00000 0.00000 0.00000 1.91568 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25716 -0.00000 0.00000 -0.00001 -0.00001 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00001 1.95904 A9 2.01206 -0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 -0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00001 2.12054 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21600 -0.00000 0.00001 -0.00000 0.00001 2.21601 A14 2.14140 0.00000 -0.00001 0.00000 -0.00001 2.14139 A15 1.95958 0.00000 0.00000 0.00000 0.00001 1.95959 A16 1.87683 -0.00000 -0.00001 0.00000 -0.00001 1.87682 A17 1.91100 -0.00000 0.00001 -0.00001 -0.00000 1.91099 A18 1.91999 -0.00000 -0.00000 0.00000 -0.00000 1.91999 A19 1.88218 0.00000 0.00001 0.00000 0.00001 1.88219 A20 1.91424 0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83797 0.00000 -0.00001 0.00001 -0.00000 1.83796 A22 1.94825 -0.00000 0.00001 -0.00001 -0.00001 1.94824 A23 1.95716 0.00000 -0.00002 0.00002 -0.00000 1.95715 A24 1.92998 -0.00000 -0.00001 -0.00001 -0.00002 1.92996 A25 1.95137 -0.00000 -0.00002 -0.00001 -0.00003 1.95134 A26 1.84149 0.00000 0.00005 0.00001 0.00006 1.84155 A27 2.09256 0.00000 0.00002 -0.00000 0.00001 2.09257 A28 2.11984 -0.00000 -0.00001 -0.00000 -0.00001 2.11983 A29 2.06902 0.00000 -0.00001 0.00000 -0.00000 2.06902 A30 2.08109 -0.00000 0.00001 -0.00000 0.00001 2.08109 A31 2.13376 0.00000 -0.00001 0.00001 -0.00001 2.13375 A32 2.06605 -0.00000 0.00001 -0.00000 0.00000 2.06605 A33 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 0.00000 2.09063 A35 2.12265 0.00000 -0.00000 0.00000 0.00000 2.12265 A36 2.05391 -0.00000 -0.00000 -0.00001 -0.00001 2.05390 A37 2.07439 0.00000 0.00000 0.00000 0.00000 2.07440 A38 2.15239 0.00000 0.00000 0.00000 0.00001 2.15239 A39 2.12359 0.00000 0.00000 0.00001 0.00002 2.12361 A40 2.06428 0.00000 -0.00000 0.00000 0.00000 2.06428 A41 2.10740 0.00000 0.00000 0.00001 0.00001 2.10742 A42 2.11057 -0.00000 0.00000 -0.00001 -0.00001 2.11055 A43 2.23080 0.00000 -0.00000 0.00001 0.00001 2.23081 A44 2.04364 -0.00000 0.00001 -0.00000 0.00001 2.04365 A45 2.00864 -0.00000 -0.00000 -0.00001 -0.00001 2.00863 A46 1.96581 -0.00000 -0.00000 -0.00000 -0.00000 1.96581 A47 2.18990 0.00000 -0.00000 0.00001 0.00000 2.18990 A48 2.12629 -0.00000 0.00001 -0.00001 0.00000 2.12629 A49 1.94566 -0.00000 0.00001 -0.00000 0.00000 1.94567 A50 2.10099 0.00000 -0.00001 0.00000 -0.00001 2.10098 A51 2.23649 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99985 -0.00000 -0.00001 -0.00000 -0.00001 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00001 0.00000 0.00001 2.19002 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 -0.00000 0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 -0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 -0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10623 A60 2.07058 0.00000 -0.00000 0.00000 -0.00000 2.07058 A61 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 -0.00000 0.00000 0.00000 2.10113 A63 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 -0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 -0.00000 0.00000 -0.00000 2.09590 A67 2.09044 0.00000 -0.00000 0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 0.00000 2.07581 A72 2.10113 0.00000 -0.00000 0.00000 -0.00000 2.10113 A73 3.14044 0.00000 0.00000 0.00001 0.00001 3.14045 A74 3.14139 0.00000 0.00001 0.00001 0.00002 3.14141 D1 -0.00455 0.00000 -0.00005 0.00014 0.00009 -0.00447 D2 3.08530 0.00000 -0.00002 0.00010 0.00008 3.08539 D3 -0.00185 -0.00000 0.00006 -0.00014 -0.00008 -0.00194 D4 3.13084 -0.00000 0.00004 -0.00004 0.00000 3.13084 D5 -2.88050 0.00000 -0.00006 0.00007 0.00001 -2.88049 D6 -0.78547 -0.00000 -0.00007 0.00005 -0.00002 -0.78549 D7 1.27669 0.00000 -0.00002 0.00007 0.00005 1.27674 D8 0.00285 0.00000 -0.00000 0.00001 0.00001 0.00286 D9 3.13740 -0.00000 0.00000 -0.00001 -0.00000 3.13740 D10 -0.00575 -0.00000 -0.00001 -0.00000 -0.00001 -0.00575 D11 3.13526 -0.00000 0.00000 -0.00001 -0.00001 3.13525 D12 -0.00474 0.00000 -0.00001 0.00002 0.00000 -0.00474 D13 -3.10438 0.00000 -0.00001 0.00002 0.00002 -3.10436 D14 0.00115 -0.00000 0.00001 -0.00002 -0.00001 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 -0.00000 0.00001 -0.00001 0.00000 0.00698 D17 -3.13406 -0.00000 0.00000 -0.00000 0.00000 -3.13406 D18 3.10200 -0.00000 0.00001 -0.00002 -0.00001 3.10200 D19 -0.03903 -0.00000 0.00000 -0.00001 -0.00001 -0.03904 D20 1.78377 0.00000 0.00002 0.00002 0.00004 1.78381 D21 -0.33057 0.00000 0.00003 0.00001 0.00004 -0.33053 D22 -2.40939 0.00000 0.00004 0.00001 0.00005 -2.40934 D23 -1.30677 0.00000 0.00002 0.00003 0.00005 -1.30672 D24 2.86207 0.00000 0.00003 0.00002 0.00005 2.86213 D25 0.78326 0.00000 0.00004 0.00002 0.00006 0.78332 D26 0.00993 -0.00000 0.00004 -0.00010 -0.00006 0.00987 D27 -3.08207 -0.00000 -0.00000 -0.00006 -0.00006 -3.08213 D28 -0.01162 -0.00000 0.00001 -0.00001 -0.00000 -0.01162 D29 3.14097 0.00000 -0.00002 0.00003 0.00001 3.14097 D30 1.14437 -0.00000 0.00003 -0.00011 -0.00008 1.14429 D31 -0.96269 0.00000 0.00003 -0.00010 -0.00006 -0.96275 D32 -3.00907 -0.00000 -0.00001 -0.00009 -0.00010 -3.00918 D33 -3.04945 -0.00000 0.00002 -0.00011 -0.00009 -3.04954 D34 1.12667 0.00000 0.00002 -0.00009 -0.00007 1.12660 D35 -0.91971 -0.00000 -0.00003 -0.00009 -0.00012 -0.91982 D36 -0.96236 -0.00000 0.00002 -0.00010 -0.00009 -0.96245 D37 -3.06943 0.00000 0.00002 -0.00009 -0.00007 -3.06949 D38 1.16738 0.00000 -0.00003 -0.00008 -0.00011 1.16727 D39 -0.05349 0.00000 -0.00004 -0.00001 -0.00005 -0.05354 D40 -3.13031 0.00000 -0.00004 -0.00002 -0.00006 -3.13037 D41 1.98656 0.00000 -0.00005 -0.00002 -0.00007 1.98648 D42 -1.09027 0.00000 -0.00006 -0.00003 -0.00008 -1.09035 D43 -2.18370 -0.00000 -0.00005 -0.00003 -0.00008 -2.18378 D44 1.02266 -0.00000 -0.00005 -0.00004 -0.00009 1.02257 D45 0.09675 0.00000 0.00010 0.00002 0.00012 0.09687 D46 -3.02890 0.00000 0.00007 0.00002 0.00008 -3.02881 D47 -1.96303 -0.00000 0.00014 0.00000 0.00015 -1.96288 D48 1.19451 -0.00000 0.00011 0.00000 0.00011 1.19462 D49 2.22121 0.00000 0.00013 0.00002 0.00015 2.22137 D50 -0.90443 0.00000 0.00009 0.00002 0.00011 -0.90432 D51 -3.10326 -0.00000 -0.00001 -0.00001 -0.00002 -3.10328 D52 -0.03562 -0.00000 0.00003 -0.00001 0.00002 -0.03560 D53 -0.02456 -0.00000 -0.00001 -0.00000 -0.00001 -0.02457 D54 3.04308 -0.00000 0.00004 -0.00001 0.00003 3.04311 D55 0.06336 -0.00000 0.00001 0.00002 0.00003 0.06339 D56 -3.12426 0.00000 0.00002 0.00001 0.00003 -3.12423 D57 -3.01431 -0.00000 0.00001 0.00001 0.00002 -3.01429 D58 0.08125 0.00000 0.00001 0.00001 0.00002 0.08128 D59 -3.14101 -0.00000 -0.00001 -0.00001 -0.00001 -3.14103 D60 -0.06660 -0.00000 0.00000 0.00000 0.00000 -0.06660 D61 0.07166 -0.00000 -0.00005 -0.00001 -0.00006 0.07160 D62 -3.13712 -0.00000 -0.00004 0.00000 -0.00004 -3.13716 D63 -3.10933 0.00000 0.00000 0.00001 0.00001 -3.10932 D64 0.10554 0.00000 -0.00000 0.00001 0.00001 0.10555 D65 0.10031 -0.00000 -0.00000 -0.00000 -0.00001 0.10030 D66 -2.96801 -0.00000 -0.00001 0.00000 -0.00001 -2.96802 D67 -0.04299 0.00000 0.00001 0.00001 0.00002 -0.04297 D68 3.02180 0.00000 0.00002 0.00001 0.00002 3.02182 D69 3.04714 -0.00000 -0.00001 -0.00002 -0.00002 3.04712 D70 -0.04728 -0.00000 -0.00002 -0.00001 -0.00003 -0.04731 D71 0.08396 0.00000 -0.00010 0.00003 -0.00007 0.08389 D72 -3.11384 -0.00000 -0.00006 -0.00001 -0.00007 -3.11391 D73 -3.07331 0.00000 -0.00007 0.00004 -0.00003 -3.07334 D74 0.01208 -0.00000 -0.00002 -0.00001 -0.00003 0.01204 D75 0.00805 0.00000 -0.00005 0.00012 0.00007 0.00811 D76 3.13794 0.00000 -0.00002 0.00008 0.00006 3.13800 D77 -3.12378 0.00000 -0.00003 0.00001 -0.00002 -3.12381 D78 0.00611 -0.00000 -0.00000 -0.00003 -0.00003 0.00608 D79 -3.06664 -0.00000 -0.00020 -0.00006 -0.00026 -3.06690 D80 0.07452 -0.00000 -0.00020 -0.00006 -0.00026 0.07426 D81 0.08723 0.00000 -0.00023 -0.00002 -0.00025 0.08697 D82 -3.05480 0.00000 -0.00023 -0.00002 -0.00025 -3.05505 D83 -3.13876 0.00000 -0.00001 0.00000 -0.00001 -3.13876 D84 0.00971 -0.00000 -0.00003 -0.00000 -0.00003 0.00968 D85 0.00327 -0.00000 -0.00001 -0.00000 -0.00001 0.00326 D86 -3.13145 -0.00000 -0.00003 -0.00001 -0.00003 -3.13148 D87 3.13906 -0.00000 0.00001 -0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00001 -0.00000 0.00001 -0.00157 D89 -0.00296 0.00000 0.00001 0.00000 0.00001 -0.00295 D90 3.13959 0.00000 0.00001 0.00000 0.00001 3.13960 D91 -0.00124 0.00000 0.00000 0.00000 0.00001 -0.00123 D92 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D93 3.13362 0.00000 0.00002 0.00001 0.00003 3.13365 D94 -0.00556 0.00000 0.00001 0.00000 0.00002 -0.00554 D95 -0.00116 -0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00001 0.00000 0.00001 3.13805 D98 -0.00241 -0.00000 0.00001 0.00000 0.00001 -0.00240 D99 0.00147 -0.00000 -0.00000 -0.00000 -0.00001 0.00147 D100 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00060 D104 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D105 -3.14023 0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000994 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-1.645963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191944 5.345750 7.723939 2 9 0 -0.336023 7.412587 1.483957 3 9 0 2.977782 10.159947 4.812857 4 8 0 2.744331 5.924464 5.047856 5 1 0 1.795707 5.745308 5.010085 6 7 0 5.130175 6.101305 1.596996 7 7 0 4.904395 8.157123 2.514063 8 7 0 4.749738 7.198044 3.451793 9 7 0 1.893996 7.714961 8.751419 10 7 0 -0.118888 9.171728 15.934215 11 6 0 5.130463 7.448778 1.423864 12 6 0 4.882432 5.982287 2.886185 13 6 0 4.434292 7.540946 4.813477 14 6 0 2.940669 7.315803 5.143630 15 6 0 2.029489 8.098649 4.136112 16 6 0 1.210796 7.396460 3.246504 17 6 0 0.444759 8.101633 2.330162 18 6 0 0.410356 9.499410 2.325046 19 6 0 1.256366 10.162313 3.182674 20 6 0 2.068620 9.490701 4.049218 21 6 0 2.590303 7.835866 6.478376 22 6 0 2.218686 7.113611 7.600806 23 6 0 1.744190 5.493613 9.349325 24 6 0 1.636540 6.833507 9.730461 25 6 0 1.262315 7.312773 11.070098 26 6 0 1.071875 6.430076 12.141035 27 6 0 0.716350 6.904095 13.393261 28 6 0 0.546367 8.280085 13.593488 29 6 0 0.737214 9.171744 12.529718 30 6 0 1.092182 8.687490 11.281697 31 6 0 0.179431 8.772711 14.884665 32 1 0 5.308354 7.923317 0.468481 33 1 0 4.790349 5.064127 3.448009 34 1 0 1.201861 6.313954 3.200370 35 1 0 -0.325018 10.004692 1.700781 36 1 0 2.608000 8.912827 6.609378 37 1 0 1.571710 4.612062 9.951393 38 1 0 1.205970 5.361683 12.008332 39 1 0 0.571206 6.216436 14.219242 40 1 0 0.605518 10.236674 12.688011 41 1 0 1.242056 9.368542 10.451462 42 1 0 4.693430 8.588195 4.956300 43 1 0 5.024716 6.919717 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042714 0.000000 3 F 5.680532 5.441586 0.000000 4 O 2.793110 4.940088 4.248416 0.000000 5 H 2.771580 4.444961 4.574411 0.966132 0.000000 6 N 6.836922 5.622416 5.607774 4.199043 4.784829 7 N 6.511837 5.392350 3.606604 4.008833 4.659497 8 N 5.312677 5.457414 3.710147 2.862006 3.642116 9 N 2.599548 7.607918 4.760758 4.200634 4.229275 10 N 9.348084 14.558560 11.586654 11.715611 11.607869 11 C 7.262822 5.466936 4.844559 4.598965 5.184920 12 C 5.572053 5.589658 4.979217 3.040993 3.754328 13 C 4.279930 5.818770 2.996763 2.350301 3.197671 14 C 3.331620 4.913175 2.863554 1.408384 1.948134 15 C 4.525191 3.619427 2.367740 2.463606 2.521249 16 C 5.021503 2.345098 3.634908 2.786282 2.485687 17 C 6.303997 1.341815 4.100809 4.173003 3.815667 18 C 7.040951 2.370515 3.635545 5.063730 4.818912 19 C 6.685632 3.603101 2.370817 4.863363 4.810431 20 C 5.540705 4.084291 1.362941 3.764559 3.876302 21 C 2.812614 5.804031 2.885385 2.392398 2.675387 22 C 1.772346 6.635644 4.198697 2.864949 2.960237 23 C 1.692402 8.359053 6.623894 4.437178 4.346839 24 C 2.558911 8.498893 6.086623 4.896974 4.846799 25 C 3.991261 9.718989 7.085358 6.355405 6.282134 26 C 4.684128 10.794481 8.440771 7.305200 7.200229 27 C 6.061932 11.966519 9.451878 8.643967 8.531438 28 C 6.765341 12.172588 9.302964 9.132788 9.036634 29 C 6.312684 11.236339 8.096088 8.399500 8.331011 30 C 5.003433 9.983029 6.897066 7.016031 6.963081 31 C 8.189644 13.479415 10.544976 10.557180 10.453940 32 H 8.306476 5.757693 5.413657 5.616075 6.140731 33 H 5.011447 5.970968 5.578135 2.736033 3.445572 34 H 4.730789 2.553068 4.532733 2.438056 1.987733 35 H 8.019930 2.601181 4.540661 6.105085 5.795802 36 H 3.760238 6.098191 2.218003 3.374500 3.640156 37 H 2.425807 9.120300 7.691595 5.209810 5.074539 38 H 4.396410 10.832656 8.828223 7.150630 7.033521 39 H 6.750840 12.823468 10.479646 9.429849 9.302147 40 H 7.147020 11.592791 8.225058 9.030041 8.974378 41 H 4.952224 9.313015 5.952557 6.581600 6.560712 42 H 4.942743 6.223714 2.331186 3.301943 4.059765 43 H 3.934765 6.711700 3.892379 2.527484 3.469614 6 7 8 9 10 6 N 0.000000 7 N 2.262383 0.000000 8 N 2.188113 1.350218 0.000000 9 N 8.016390 6.939929 6.042226 0.000000 10 N 15.573567 14.365349 13.542887 7.600423 0.000000 11 C 1.358550 1.319619 2.078537 8.014901 15.526575 12 C 1.318162 2.206551 1.347437 6.806899 14.333067 13 C 3.592014 2.426515 1.439191 4.689432 12.126900 14 C 4.341378 3.388017 2.479700 3.777696 11.368467 15 C 4.477806 3.301446 2.946038 4.633209 12.040027 16 C 4.445204 3.841582 3.550440 5.556284 12.880125 17 C 5.147034 4.463771 4.539534 6.594114 13.657711 18 C 5.861216 4.694022 5.039452 6.832548 13.623397 19 C 5.832028 4.216153 4.589440 6.116128 12.863684 20 C 5.184064 3.489520 3.577930 5.029357 12.088841 21 C 5.769534 4.601522 3.772291 2.380375 9.926587 22 C 6.748872 5.846102 4.860830 1.338265 8.896392 23 C 8.481320 7.987614 6.835151 2.305282 7.769193 24 C 8.882278 8.031640 7.017590 1.342301 6.858233 25 C 10.303769 9.337205 8.379370 2.436606 5.387306 26 C 11.302861 10.504736 9.466751 3.717030 4.829366 27 C 12.620547 11.724621 10.732540 4.857062 3.506598 28 C 13.025905 11.906350 11.031460 5.057776 2.591639 29 C 12.175800 10.895329 10.119514 4.211402 3.510485 30 C 10.806812 9.575263 8.769468 2.826841 4.831883 31 C 14.429430 13.256547 12.412810 6.455640 1.161793 32 H 2.150586 2.098155 3.120613 8.961490 16.437834 33 H 2.148830 3.232937 2.134306 6.598631 14.031333 34 H 4.248256 4.192499 3.665004 5.766803 13.117243 35 H 6.708675 5.605506 6.057760 7.738112 14.259276 36 H 6.276146 4.755641 4.183045 2.555977 9.718823 37 H 9.201982 8.887526 7.683227 3.342423 7.709918 38 H 11.150890 10.565698 9.441656 4.076615 5.628876 39 H 13.420826 12.631469 11.591447 5.821722 3.485844 40 H 12.672191 11.238954 10.569558 4.849327 3.492379 41 H 10.207540 8.825110 8.124670 2.459574 5.652564 42 H 4.202415 2.488946 2.049203 4.796070 12.000563 43 H 3.981706 3.227273 2.077637 4.588677 11.855913 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461593 2.518869 0.000000 14 C 4.318512 3.262632 1.546156 0.000000 15 C 4.170691 3.765713 2.559870 1.567862 0.000000 16 C 4.323025 3.951028 3.587088 2.568668 1.398116 17 C 4.816992 4.949114 4.732610 3.842226 2.402672 18 C 5.224617 5.717035 5.120540 4.372075 2.804226 19 C 5.046317 5.541559 4.430609 3.845106 2.401140 20 C 4.520710 4.645337 3.159437 2.586192 1.395310 21 C 5.670127 4.646875 2.501832 1.474709 2.422760 22 C 6.837061 5.532006 3.586186 2.569018 3.606966 23 C 8.837559 7.201357 5.657043 4.737067 5.834826 24 C 9.032476 7.622632 5.701283 4.792951 5.749064 25 C 10.393791 9.047202 7.018462 6.159537 7.020421 26 C 11.505114 10.018638 8.138365 7.296614 8.232858 27 C 12.769007 11.340398 9.372373 8.554151 9.425821 28 C 13.030916 11.778271 9.630726 8.835305 9.574681 29 C 12.066866 10.970561 8.710239 7.928053 8.560031 30 C 10.724691 9.600456 7.370356 6.555478 7.230813 31 C 14.403427 13.185910 11.002269 10.229114 10.927418 32 H 1.081475 3.129585 4.448503 5.275607 4.922724 33 H 3.146332 1.080344 2.850598 3.371423 4.159826 34 H 4.458443 3.708816 3.815263 2.793460 2.178467 35 H 6.030891 6.685989 6.197576 5.454177 3.886841 36 H 5.949439 5.255785 2.905626 2.193073 2.667322 37 H 9.665943 7.921841 6.570459 5.683208 6.795833 38 H 11.479921 9.854699 8.181515 7.345195 8.375023 39 H 13.639179 12.127641 10.254081 9.444029 10.360445 40 H 12.455059 11.509457 9.161591 8.420338 8.929379 41 H 10.015125 9.052761 6.731817 5.939032 6.489709 42 H 3.737295 3.333445 1.088247 2.173993 2.830008 43 H 4.104012 2.773199 1.093284 2.149809 3.492907 16 17 18 19 20 16 C 0.000000 17 C 1.386999 0.000000 18 C 2.431499 1.398210 0.000000 19 C 2.766965 2.373159 1.375027 0.000000 20 C 2.401262 2.742552 2.392213 1.364448 0.000000 21 C 3.541343 4.677785 4.976916 4.248928 2.985204 22 C 4.478370 5.648248 6.065949 5.453488 4.276313 23 C 6.414808 7.599930 8.195488 7.749988 6.646285 24 C 6.522260 7.602166 7.965598 7.355202 6.286804 25 C 7.824211 8.813466 9.054455 8.386380 7.395015 26 C 8.947954 9.971992 10.305924 9.706486 8.708527 27 C 10.170721 11.131039 11.372541 10.731434 9.789296 28 C 10.405880 11.265198 11.335036 10.603392 9.740428 29 C 9.463296 10.259709 10.215162 9.413712 8.590300 30 C 8.139113 8.994019 9.019185 8.233847 7.342162 31 C 11.764547 12.575226 12.582745 11.833316 11.022317 32 H 4.978451 5.210777 5.470035 5.366428 5.076834 33 H 4.277099 5.418503 6.333807 6.208940 5.231043 34 H 1.083525 2.127501 3.397028 3.848786 3.400520 35 H 3.398655 2.147163 1.088941 2.172930 3.392469 36 H 3.944676 4.863059 4.850693 3.889785 2.679420 37 H 7.269021 8.457558 9.132146 8.759012 7.673573 38 H 8.994997 10.087307 10.560295 10.046931 9.007800 39 H 11.054525 12.038280 12.340004 11.740751 10.788534 40 H 9.878017 10.576828 10.390991 9.527883 8.793514 41 H 7.470040 8.258103 8.169914 7.312015 6.456536 42 H 4.058617 5.018421 5.108672 4.175764 2.920093 43 H 4.451593 5.689620 6.162658 5.481703 4.175024 21 22 23 24 25 21 C 0.000000 22 C 1.385497 0.000000 23 C 3.800580 2.430403 0.000000 24 C 3.534183 2.225485 1.397200 0.000000 25 C 4.808439 3.604205 2.550021 1.471178 0.000000 26 C 6.028896 4.732449 3.020367 2.508479 1.400831 27 C 7.224648 5.987774 4.404467 3.777278 2.421195 28 C 7.416187 6.330051 5.216524 4.266619 2.795670 29 C 6.468172 5.542999 4.965637 3.756592 2.421156 30 C 5.103090 4.158733 3.789463 2.477885 1.401273 31 C 8.795208 7.743757 6.621250 5.696446 4.225516 32 H 6.596536 7.814841 9.872999 10.022684 11.363867 33 H 4.658955 5.297127 6.655003 7.248891 8.694807 34 H 3.871603 4.586636 6.227096 6.565133 7.933090 35 H 6.002359 7.045500 9.117657 8.853242 9.876748 36 H 1.085044 2.090855 4.465927 3.874076 4.926363 37 H 4.846885 3.493077 1.081373 2.233345 2.939569 38 H 6.214369 4.849859 2.716138 2.745970 2.165690 39 H 8.162127 6.879157 5.061073 4.654553 3.405393 40 H 6.947145 6.183485 5.911009 4.625111 3.405616 41 H 4.466798 3.763610 4.059793 2.664932 2.146929 42 H 2.702934 3.910520 6.129692 5.934317 7.125852 43 H 2.781749 3.515306 5.260475 5.426743 6.739619 26 27 28 29 30 26 C 0.000000 27 C 1.385338 0.000000 28 C 2.410043 1.400833 0.000000 29 C 2.789232 2.426598 1.401102 0.000000 30 C 2.415531 2.789346 2.410035 1.384940 0.000000 31 C 3.716437 2.450367 1.429847 2.452779 3.717762 32 H 12.507040 13.754100 13.966732 12.958678 11.631239 33 H 9.553092 10.903714 11.457945 10.760012 9.389987 34 H 8.942364 10.221498 10.597747 9.768296 8.423393 35 H 11.123313 12.141344 12.048654 10.912745 9.774325 36 H 6.254835 7.323552 7.309479 6.214282 4.917219 37 H 2.889558 4.222737 5.269779 5.304229 4.313789 38 H 1.084922 2.129974 3.385981 3.874035 3.406162 39 H 2.148315 1.084521 2.156579 3.408211 3.873848 40 H 3.873869 3.408189 2.156764 1.084655 2.148146 41 H 3.393848 3.873506 3.397212 2.147729 1.084244 42 H 8.330279 9.478168 9.586140 8.564393 7.279388 43 H 7.750545 8.999340 9.356076 8.542842 7.218550 31 32 33 34 35 31 C 0.000000 32 H 15.324937 0.000000 33 H 12.876772 4.161837 0.000000 34 H 11.983890 5.188116 3.807970 0.000000 35 H 13.250926 6.130706 7.323179 4.266342 0.000000 36 H 8.625425 6.780978 5.437775 4.511397 5.821433 37 H 6.602016 10.716928 7.270351 6.972054 10.037461 38 H 4.578449 12.512381 9.285227 8.859291 11.408202 39 H 2.670359 14.643683 11.625336 11.037336 13.109766 40 H 2.673954 13.296060 11.386206 10.283904 11.029004 41 H 4.597551 10.875816 8.953587 7.868320 8.912622 42 H 10.907917 4.578288 3.834500 4.521782 6.147331 43 H 10.729758 5.130886 2.770757 4.498212 7.246517 36 37 38 39 40 36 H 0.000000 37 H 5.544325 0.000000 38 H 6.612489 2.219616 0.000000 39 H 8.326409 4.667929 2.453906 0.000000 40 H 6.535463 6.329208 4.958634 4.302112 0.000000 41 H 4.103058 4.794043 4.298845 4.958022 2.482133 42 H 2.680871 7.106738 8.503171 10.412496 8.899880 43 H 3.325803 6.093638 7.711648 9.822862 9.072507 41 42 43 41 H 0.000000 42 H 6.535880 0.000000 43 H 6.700670 1.783485 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): 0.3176130 0.0584401 0.0553718 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 2805.3653936412 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000213 -0.000108 0.000048 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2295 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2882 538. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910878 A.U. after 6 cycles NFock= 6 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 -0.000003247 0.000002450 -0.000002659 2 9 -0.000001458 -0.000000561 0.000000069 3 9 -0.000002580 0.000000719 -0.000001069 4 8 0.000006978 0.000006828 0.000001312 5 1 -0.000006501 -0.000001035 -0.000000289 6 7 -0.000000443 0.000002737 -0.000000774 7 7 -0.000000176 0.000001220 0.000001315 8 7 -0.000000082 0.000001698 -0.000001709 9 7 -0.000001605 0.000001028 0.000003851 10 7 0.000001511 -0.000000648 -0.000001405 11 6 -0.000001601 -0.000003240 -0.000000435 12 6 -0.000000743 0.000000560 0.000001462 13 6 0.000001066 0.000001592 -0.000001129 14 6 -0.000002924 -0.000010002 0.000000562 15 6 -0.000002590 0.000002575 -0.000003913 16 6 0.000000005 -0.000002116 0.000002449 17 6 0.000000558 0.000002648 0.000002361 18 6 -0.000000482 -0.000001221 0.000000445 19 6 -0.000003526 -0.000002682 -0.000001842 20 6 0.000003068 0.000000655 0.000001683 21 6 0.000001493 0.000002470 0.000001960 22 6 0.000003285 -0.000004713 -0.000001595 23 6 0.000003856 -0.000000941 0.000002425 24 6 -0.000000888 0.000001340 -0.000003040 25 6 0.000000827 -0.000000114 -0.000000501 26 6 0.000000393 0.000001474 0.000001925 27 6 0.000001613 -0.000000081 -0.000002370 28 6 0.000001035 0.000000276 -0.000000499 29 6 0.000000882 -0.000001996 0.000000211 30 6 0.000000124 0.000000254 0.000000432 31 6 0.000000197 0.000000671 0.000002971 32 1 -0.000000824 0.000000585 -0.000000822 33 1 0.000000044 -0.000000707 -0.000001172 34 1 -0.000000062 -0.000001068 -0.000001352 35 1 -0.000000730 0.000000326 -0.000000079 36 1 -0.000000410 -0.000000214 0.000000603 37 1 0.000000990 -0.000000201 0.000000542 38 1 0.000001396 -0.000000989 -0.000000258 39 1 0.000001189 -0.000000468 0.000000968 40 1 0.000000228 0.000000613 0.000000396 41 1 0.000000322 0.000000071 -0.000000172 42 1 -0.000001382 0.000000814 -0.000000126 43 1 0.000001196 -0.000000608 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010002 RMS 0.000002097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006591 RMS 0.000001055 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= -1.05D-09 DEPred=-1.65D-09 R= 6.35D-01 Trust test= 6.35D-01 RLast= 7.46D-04 DXMaxT set to 9.99D-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 --- 0.00051 0.00311 0.00380 0.00678 0.01086 Eigenvalues --- 0.01276 0.01492 0.01542 0.01717 0.01796 Eigenvalues --- 0.01820 0.01873 0.02029 0.02038 0.02072 Eigenvalues --- 0.02075 0.02115 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02208 0.02212 0.02216 0.02227 Eigenvalues --- 0.02293 0.02314 0.02390 0.02477 0.02522 Eigenvalues --- 0.02527 0.02786 0.03595 0.04489 0.04750 Eigenvalues --- 0.05556 0.06219 0.06428 0.07267 0.07704 Eigenvalues --- 0.08027 0.08270 0.09457 0.12713 0.13154 Eigenvalues --- 0.15670 0.15787 0.15939 0.15982 0.15989 Eigenvalues --- 0.16002 0.16005 0.16013 0.16052 0.16197 Eigenvalues --- 0.16381 0.16928 0.19305 0.21918 0.22100 Eigenvalues --- 0.22590 0.22989 0.23591 0.23737 0.23834 Eigenvalues --- 0.23874 0.24154 0.24423 0.24891 0.25011 Eigenvalues --- 0.25024 0.25063 0.25481 0.25870 0.26504 Eigenvalues --- 0.27565 0.28168 0.31846 0.33183 0.34308 Eigenvalues --- 0.34483 0.34836 0.34958 0.35214 0.35325 Eigenvalues --- 0.35372 0.35433 0.35457 0.35534 0.35700 Eigenvalues --- 0.35826 0.35889 0.36518 0.37225 0.39742 Eigenvalues --- 0.40147 0.41131 0.41646 0.41808 0.42468 Eigenvalues --- 0.43577 0.44211 0.44762 0.45554 0.45997 Eigenvalues --- 0.46516 0.46691 0.46858 0.47680 0.48902 Eigenvalues --- 0.49244 0.50951 0.51785 0.52407 0.52616 Eigenvalues --- 0.53970 0.54610 0.55517 0.57043 0.60085 Eigenvalues --- 0.61752 0.66886 1.27111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.67601704D-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=T Rises=F RFO-DIIS coefs: 0.27098 0.72902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018035 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 3.34925 -0.00000 0.00000 -0.00001 -0.00001 3.34924 R2 3.19818 0.00000 0.00001 -0.00001 0.00000 3.19818 R3 2.53566 0.00000 -0.00000 0.00001 0.00000 2.53566 R4 2.57559 -0.00000 0.00001 -0.00002 -0.00001 2.57558 R5 1.82572 0.00001 -0.00000 0.00001 0.00001 1.82573 R6 2.66146 -0.00001 -0.00000 -0.00001 -0.00001 2.66145 R7 2.56729 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49096 0.00000 -0.00000 0.00001 0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00001 -0.00000 2.54629 R12 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71968 R13 2.52895 0.00000 -0.00000 0.00001 0.00000 2.52896 R14 2.53658 -0.00000 -0.00000 -0.00000 -0.00000 2.53658 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04156 R18 2.92181 0.00000 -0.00001 0.00001 0.00001 2.92182 R19 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 -0.00000 0.00000 0.00000 2.06601 R21 2.96283 0.00000 0.00002 -0.00001 0.00001 2.96284 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00001 -0.00001 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00001 -0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57843 0.00000 -0.00000 0.00000 0.00000 2.57843 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05044 -0.00000 -0.00000 0.00000 0.00000 2.05044 R33 2.64033 0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04350 0.00000 -0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00001 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00001 -0.00000 2.64802 R38 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R39 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 -0.00000 0.00001 0.00000 2.70202 R44 2.61716 -0.00000 -0.00000 0.00001 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 A1 1.55436 -0.00000 -0.00000 0.00000 0.00000 1.55436 A2 1.89941 -0.00000 0.00001 -0.00001 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 -0.00000 0.00000 1.78670 A4 1.78452 -0.00000 -0.00000 -0.00000 -0.00000 1.78452 A5 1.91568 0.00000 -0.00000 0.00000 0.00000 1.91568 A6 2.10943 -0.00000 -0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00001 -0.00000 2.25715 A8 1.95904 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 -0.00000 0.00000 -0.00000 2.12054 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21601 -0.00000 -0.00000 -0.00000 -0.00000 2.21600 A14 2.14139 0.00000 0.00000 0.00000 0.00001 2.14140 A15 1.95959 -0.00000 -0.00000 0.00000 0.00000 1.95959 A16 1.87682 0.00000 0.00001 -0.00001 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91999 -0.00000 0.00000 -0.00001 -0.00001 1.91998 A19 1.88219 0.00000 -0.00000 0.00001 0.00001 1.88219 A20 1.91424 0.00000 -0.00000 0.00000 0.00000 1.91425 A21 1.83796 0.00000 0.00000 0.00001 0.00001 1.83797 A22 1.94824 -0.00000 0.00000 -0.00001 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 0.00000 1.95715 A24 1.92996 -0.00000 0.00001 -0.00003 -0.00001 1.92995 A25 1.95134 -0.00000 0.00002 -0.00003 -0.00001 1.95133 A26 1.84155 0.00000 -0.00004 0.00005 0.00001 1.84156 A27 2.09257 -0.00000 -0.00001 0.00000 -0.00001 2.09256 A28 2.11983 0.00000 0.00001 -0.00000 0.00000 2.11983 A29 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A30 2.08109 -0.00000 -0.00000 0.00000 -0.00000 2.08109 A31 2.13375 0.00000 0.00000 0.00000 0.00001 2.13376 A32 2.06605 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 -0.00000 0.00000 0.00000 2.12265 A36 2.05390 -0.00000 0.00001 -0.00001 -0.00000 2.05390 A37 2.07440 0.00000 -0.00000 0.00001 0.00001 2.07440 A38 2.15239 -0.00000 -0.00000 0.00000 -0.00000 2.15239 A39 2.12361 0.00000 -0.00001 0.00002 0.00001 2.12362 A40 2.06428 0.00000 -0.00000 0.00001 0.00001 2.06429 A41 2.10742 -0.00000 -0.00001 0.00001 0.00000 2.10742 A42 2.11055 -0.00000 0.00001 -0.00002 -0.00001 2.11055 A43 2.23081 -0.00000 -0.00001 0.00000 -0.00000 2.23080 A44 2.04365 0.00000 -0.00000 0.00001 0.00001 2.04366 A45 2.00863 0.00000 0.00001 -0.00001 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 0.00000 1.96581 A47 2.18990 0.00000 -0.00000 0.00000 0.00000 2.18990 A48 2.12629 -0.00000 -0.00000 -0.00000 -0.00000 2.12629 A49 1.94567 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00001 0.00000 0.00001 2.10098 A51 2.23650 0.00000 -0.00000 0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00001 -0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A54 2.19002 -0.00000 -0.00001 0.00000 -0.00001 2.19001 A55 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 -0.00000 -0.00000 -0.00000 2.10636 A59 2.10623 -0.00000 -0.00000 -0.00000 -0.00001 2.10622 A60 2.07058 0.00000 0.00000 0.00000 0.00001 2.07059 A61 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 -0.00000 0.00000 0.00000 2.10113 A63 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 -0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 -0.00000 0.00000 0.00000 2.10126 A70 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 -0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 0.00000 -0.00001 0.00001 0.00000 3.14045 A74 3.14141 -0.00000 -0.00001 0.00001 0.00000 3.14141 D1 -0.00447 -0.00000 -0.00006 0.00003 -0.00004 -0.00450 D2 3.08539 -0.00000 -0.00006 0.00004 -0.00002 3.08537 D3 -0.00194 0.00000 0.00006 -0.00003 0.00003 -0.00190 D4 3.13084 0.00000 -0.00000 -0.00002 -0.00002 3.13082 D5 -2.88049 0.00000 -0.00001 0.00003 0.00003 -2.88046 D6 -0.78549 -0.00000 0.00001 0.00000 0.00002 -0.78547 D7 1.27674 0.00000 -0.00004 0.00006 0.00003 1.27677 D8 0.00286 0.00000 -0.00001 0.00001 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00001 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00001 -0.00000 0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00001 -0.00000 3.13525 D12 -0.00474 0.00000 -0.00000 0.00001 0.00001 -0.00473 D13 -3.10436 0.00000 -0.00001 0.00003 0.00001 -3.10435 D14 0.00114 -0.00000 0.00001 -0.00001 -0.00000 0.00114 D15 -3.13353 0.00000 -0.00000 0.00000 0.00000 -3.13353 D16 0.00698 -0.00000 -0.00000 -0.00000 -0.00001 0.00697 D17 -3.13406 -0.00000 -0.00000 0.00000 0.00000 -3.13406 D18 3.10200 -0.00000 0.00001 -0.00002 -0.00002 3.10198 D19 -0.03904 -0.00000 0.00001 -0.00002 -0.00001 -0.03905 D20 1.78381 -0.00000 -0.00003 0.00003 0.00000 1.78381 D21 -0.33053 0.00000 -0.00003 0.00004 0.00001 -0.33052 D22 -2.40934 0.00000 -0.00004 0.00004 0.00001 -2.40933 D23 -1.30672 -0.00000 -0.00004 0.00005 0.00001 -1.30670 D24 2.86213 0.00000 -0.00004 0.00006 0.00002 2.86215 D25 0.78332 0.00000 -0.00005 0.00006 0.00002 0.78334 D26 0.00987 0.00000 0.00005 -0.00002 0.00003 0.00990 D27 -3.08213 0.00000 0.00005 -0.00003 0.00001 -3.08212 D28 -0.01162 0.00000 0.00000 -0.00001 -0.00000 -0.01162 D29 3.14097 -0.00000 -0.00000 0.00001 0.00000 3.14098 D30 1.14429 0.00000 0.00006 -0.00003 0.00003 1.14432 D31 -0.96275 0.00000 0.00005 -0.00001 0.00004 -0.96272 D32 -3.00918 -0.00000 0.00008 -0.00004 0.00004 -3.00914 D33 -3.04954 -0.00000 0.00007 -0.00004 0.00003 -3.04951 D34 1.12660 0.00000 0.00005 -0.00002 0.00003 1.12664 D35 -0.91982 -0.00000 0.00008 -0.00005 0.00004 -0.91979 D36 -0.96245 0.00000 0.00006 -0.00003 0.00003 -0.96242 D37 -3.06949 0.00000 0.00005 -0.00001 0.00004 -3.06945 D38 1.16727 0.00000 0.00008 -0.00004 0.00004 1.16731 D39 -0.05354 -0.00000 0.00004 -0.00005 -0.00001 -0.05355 D40 -3.13037 -0.00000 0.00004 -0.00006 -0.00001 -3.13038 D41 1.98648 0.00000 0.00005 -0.00006 -0.00001 1.98647 D42 -1.09035 0.00000 0.00006 -0.00007 -0.00001 -1.09036 D43 -2.18378 -0.00000 0.00006 -0.00008 -0.00002 -2.18380 D44 1.02257 -0.00000 0.00007 -0.00009 -0.00002 1.02255 D45 0.09687 -0.00000 -0.00009 0.00005 -0.00004 0.09683 D46 -3.02881 -0.00000 -0.00006 0.00003 -0.00003 -3.02884 D47 -1.96288 -0.00000 -0.00011 0.00006 -0.00005 -1.96293 D48 1.19462 -0.00000 -0.00008 0.00004 -0.00004 1.19458 D49 2.22137 -0.00000 -0.00011 0.00007 -0.00004 2.22133 D50 -0.90432 -0.00000 -0.00008 0.00005 -0.00003 -0.90435 D51 -3.10328 -0.00000 0.00001 -0.00002 -0.00000 -3.10328 D52 -0.03560 -0.00000 -0.00002 -0.00000 -0.00002 -0.03561 D53 -0.02457 -0.00000 0.00001 -0.00001 -0.00000 -0.02457 D54 3.04311 -0.00000 -0.00002 0.00001 -0.00002 3.04309 D55 0.06339 -0.00000 -0.00002 0.00001 -0.00001 0.06338 D56 -3.12423 -0.00000 -0.00002 0.00003 0.00001 -3.12422 D57 -3.01429 -0.00000 -0.00001 0.00000 -0.00001 -3.01430 D58 0.08128 -0.00000 -0.00002 0.00002 0.00001 0.08128 D59 -3.14103 -0.00000 0.00001 -0.00001 -0.00000 -3.14103 D60 -0.06660 0.00000 -0.00000 0.00001 0.00000 -0.06660 D61 0.07160 0.00000 0.00004 -0.00003 0.00001 0.07161 D62 -3.13716 0.00000 0.00003 -0.00001 0.00002 -3.13714 D63 -3.10932 -0.00000 -0.00001 0.00001 -0.00000 -3.10932 D64 0.10555 -0.00000 -0.00001 0.00000 -0.00000 0.10554 D65 0.10030 -0.00000 0.00001 -0.00001 -0.00001 0.10029 D66 -2.96802 -0.00000 0.00001 -0.00002 -0.00001 -2.96803 D67 -0.04297 0.00000 -0.00002 0.00003 0.00001 -0.04296 D68 3.02182 0.00000 -0.00002 0.00003 0.00001 3.02183 D69 3.04712 0.00000 0.00002 -0.00001 0.00001 3.04713 D70 -0.04731 -0.00000 0.00002 -0.00003 -0.00001 -0.04732 D71 0.08389 -0.00000 0.00005 -0.00008 -0.00002 0.08387 D72 -3.11391 0.00000 0.00005 -0.00006 -0.00000 -3.11392 D73 -3.07334 -0.00000 0.00002 -0.00006 -0.00003 -3.07337 D74 0.01204 -0.00000 0.00002 -0.00004 -0.00001 0.01203 D75 0.00811 -0.00000 -0.00005 0.00003 -0.00002 0.00809 D76 3.13800 -0.00000 -0.00004 0.00001 -0.00003 3.13797 D77 -3.12381 -0.00000 0.00002 0.00002 0.00004 -3.12377 D78 0.00608 0.00000 0.00002 0.00001 0.00003 0.00611 D79 -3.06690 0.00000 0.00019 0.00014 0.00033 -3.06657 D80 0.07426 0.00000 0.00019 0.00014 0.00033 0.07459 D81 0.08697 -0.00000 0.00019 0.00016 0.00034 0.08732 D82 -3.05505 -0.00000 0.00018 0.00016 0.00034 -3.05472 D83 -3.13876 0.00000 0.00001 0.00000 0.00001 -3.13876 D84 0.00968 0.00000 0.00002 0.00001 0.00004 0.00971 D85 0.00326 0.00000 0.00001 0.00000 0.00001 0.00328 D86 -3.13148 0.00000 0.00002 0.00002 0.00004 -3.13144 D87 3.13907 -0.00000 -0.00000 -0.00000 -0.00001 3.13906 D88 -0.00157 -0.00000 -0.00000 -0.00000 -0.00001 -0.00158 D89 -0.00295 -0.00000 -0.00001 -0.00001 -0.00001 -0.00296 D90 3.13960 -0.00000 -0.00001 -0.00000 -0.00001 3.13958 D91 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00001 -3.14042 D93 3.13365 -0.00000 -0.00002 -0.00001 -0.00003 3.13362 D94 -0.00554 -0.00000 -0.00001 -0.00001 -0.00002 -0.00556 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13805 -0.00000 -0.00001 -0.00001 -0.00001 3.13803 D98 -0.00240 -0.00000 -0.00001 -0.00000 -0.00001 -0.00241 D99 0.00147 0.00000 0.00000 0.00000 0.00001 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00001 -3.14023 D106 0.00040 0.00000 0.00000 0.00000 0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001069 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-7.624574D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191740 5.345743 7.723906 2 9 0 -0.335962 7.412672 1.483934 3 9 0 2.977869 10.159931 4.812894 4 8 0 2.744282 5.924446 5.047868 5 1 0 1.795646 5.745335 5.010076 6 7 0 5.130077 6.101317 1.596941 7 7 0 4.904425 8.157110 2.514095 8 7 0 4.749732 7.198001 3.451788 9 7 0 1.894014 7.714961 8.751433 10 7 0 -0.118861 9.171737 15.934230 11 6 0 5.130433 7.448794 1.423863 12 6 0 4.882354 5.982259 2.886132 13 6 0 4.434313 7.540862 4.813489 14 6 0 2.940681 7.315768 5.143649 15 6 0 2.029537 8.098657 4.136121 16 6 0 1.210836 7.396493 3.246502 17 6 0 0.444828 8.101692 2.330154 18 6 0 0.410464 9.499468 2.325042 19 6 0 1.256478 10.162339 3.182686 20 6 0 2.068712 9.490708 4.049236 21 6 0 2.590347 7.835844 6.478397 22 6 0 2.218661 7.113600 7.600812 23 6 0 1.744034 5.493613 9.349305 24 6 0 1.636491 6.833510 9.730459 25 6 0 1.262295 7.312781 11.070101 26 6 0 1.072173 6.430109 12.141115 27 6 0 0.716659 6.904126 13.393344 28 6 0 0.546373 8.280089 13.593498 29 6 0 0.736913 9.171724 12.529653 30 6 0 1.091870 8.687472 11.281628 31 6 0 0.179448 8.772715 14.884681 32 1 0 5.308332 7.923361 0.468495 33 1 0 4.790232 5.064079 3.447916 34 1 0 1.201878 6.313987 3.200348 35 1 0 -0.324883 10.004778 1.700766 36 1 0 2.608120 8.912801 6.609417 37 1 0 1.571452 4.612070 9.951356 38 1 0 1.206536 5.361741 12.008468 39 1 0 0.571766 6.216488 14.219388 40 1 0 0.604983 10.236634 12.687892 41 1 0 1.241511 9.368506 10.451335 42 1 0 4.693490 8.588097 4.956349 43 1 0 5.024724 6.919582 5.492236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042635 0.000000 3 F 5.680528 5.441588 0.000000 4 O 2.793095 4.940075 4.248424 0.000000 5 H 2.771540 4.444934 4.574406 0.966136 0.000000 6 N 6.836988 5.622277 5.607735 4.199070 4.784834 7 N 6.511879 5.392316 3.606575 4.008865 4.659515 8 N 5.312737 5.457363 3.710139 2.862034 3.642132 9 N 2.599548 7.607937 4.760747 4.200630 4.229286 10 N 9.348077 14.558588 11.586647 11.715604 11.607873 11 C 7.262870 5.466844 4.844515 4.598996 5.184930 12 C 5.572128 5.589548 4.979198 3.041019 3.754335 13 C 4.279978 5.818753 2.996790 2.350306 3.197675 14 C 3.331612 4.913175 2.863571 1.408376 1.948130 15 C 4.525157 3.619427 2.367742 2.463602 2.521235 16 C 5.021443 2.345098 3.634911 2.786270 2.485663 17 C 6.303928 1.341816 4.100809 4.172991 3.815640 18 C 7.040888 2.370513 3.635545 5.063721 4.818885 19 C 6.685581 3.603095 2.370816 4.863353 4.810404 20 C 5.540674 4.084294 1.362938 3.764556 3.876286 21 C 2.812611 5.804051 2.885386 2.392394 2.675396 22 C 1.772342 6.635641 4.198692 2.864941 2.960237 23 C 1.692403 8.359020 6.623888 4.437170 4.346831 24 C 2.558908 8.498892 6.086610 4.896965 4.846801 25 C 3.991257 9.719001 7.085344 6.355395 6.282138 26 C 4.684124 10.794617 8.440739 7.305190 7.200281 27 C 6.061927 11.966648 9.451850 8.643957 8.531483 28 C 6.765334 12.172611 9.302956 9.132779 9.036637 29 C 6.312675 11.236246 8.096099 8.399492 8.330973 30 C 5.003425 9.982916 6.897075 7.016021 6.963034 31 C 8.189637 13.479442 10.544972 10.557173 10.453944 32 H 8.306519 5.757602 5.413603 5.616108 6.140743 33 H 5.011545 5.970844 5.578129 2.736053 3.445576 34 H 4.730739 2.553064 4.532739 2.438048 1.987722 35 H 8.019863 2.601183 4.540658 6.105077 5.795777 36 H 3.760235 6.098244 2.218004 3.374499 3.640172 37 H 2.425813 9.120243 7.691591 5.209804 5.074525 38 H 4.396403 10.832886 8.828167 7.150612 7.033611 39 H 6.750838 12.823674 10.479609 9.429841 9.302220 40 H 7.147011 11.592618 8.225088 9.030035 8.974314 41 H 4.952214 9.312785 5.952589 6.581590 6.560620 42 H 4.942771 6.223719 2.331222 3.301942 4.059764 43 H 3.934860 6.711675 3.892426 2.527484 3.469623 6 7 8 9 10 6 N 0.000000 7 N 2.262383 0.000000 8 N 2.188113 1.350217 0.000000 9 N 8.016402 6.939917 6.042235 0.000000 10 N 15.573589 14.365336 13.542902 7.600423 0.000000 11 C 1.358548 1.319620 2.078536 8.014895 15.526570 12 C 1.318163 2.206552 1.347436 6.806922 14.333101 13 C 3.592013 2.426515 1.439191 4.689439 12.126914 14 C 4.341368 3.388022 2.479703 3.777695 11.368468 15 C 4.477740 3.301419 2.946007 4.633216 12.040037 16 C 4.445107 3.841556 3.550398 5.556296 12.880141 17 C 5.146907 4.463732 4.539484 6.594127 13.657731 18 C 5.861084 4.693970 5.039400 6.832561 13.623421 19 C 5.831917 4.216097 4.589394 6.116130 12.863698 20 C 5.183982 3.489471 3.577892 5.029359 12.088851 21 C 5.769525 4.601506 3.772287 2.380375 9.926591 22 C 6.748890 5.846103 4.860848 1.338268 8.896393 23 C 8.481376 7.987639 6.835193 2.305284 7.769183 24 C 8.882306 8.031638 7.017609 1.342299 6.858231 25 C 10.303792 9.337196 8.379384 2.436604 5.387306 26 C 11.302844 10.504674 9.466705 3.717016 4.829369 27 C 12.620534 11.724564 10.732501 4.857052 3.506602 28 C 13.025927 11.906339 11.031474 5.057776 2.591640 29 C 12.175857 10.895366 10.119582 4.211412 3.510483 30 C 10.806871 9.575306 8.769542 2.826853 4.831883 31 C 14.429453 13.256536 12.412826 6.455641 1.161792 32 H 2.150585 2.098157 3.120612 8.961477 16.437818 33 H 2.148829 3.232940 2.134310 6.598678 14.031396 34 H 4.248162 4.192480 3.664965 5.766829 13.117272 35 H 6.708529 5.605447 6.057704 7.738131 14.259310 36 H 6.276115 4.755601 4.183020 2.555974 9.718828 37 H 9.202060 8.887568 7.683286 3.342424 7.709897 38 H 11.150831 10.565585 9.441550 4.076586 5.628886 39 H 13.420791 12.631382 11.591375 5.821709 3.485849 40 H 12.672273 11.239028 10.569666 4.849344 3.492373 41 H 10.207632 8.825202 8.124799 2.459601 5.652563 42 H 4.202417 2.488945 2.049203 4.796050 12.000551 43 H 3.981706 3.227270 2.077635 4.588719 11.855965 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461593 2.518866 0.000000 14 C 4.318508 3.262625 1.546159 0.000000 15 C 4.170639 3.765658 2.559866 1.567868 0.000000 16 C 4.322961 3.950945 3.587074 2.568667 1.398116 17 C 4.816901 4.949014 4.732597 3.842227 2.402671 18 C 5.224509 5.716938 5.120534 4.372081 2.804225 19 C 5.046218 5.541479 4.430609 3.845111 2.401133 20 C 4.520634 4.645277 3.159439 2.586200 1.395309 21 C 5.670111 4.646874 2.501828 1.474709 2.422774 22 C 6.837066 5.532034 3.586201 2.569015 3.606963 23 C 8.837594 7.201419 5.657071 4.737062 5.834813 24 C 9.032483 7.622669 5.701294 4.792945 5.749061 25 C 10.393791 9.047235 7.018469 6.159531 7.020422 26 C 11.505072 10.018621 8.138296 7.296592 8.232892 27 C 12.768968 11.340386 9.372316 8.554133 9.425854 28 C 13.030913 11.778304 9.630737 8.835303 9.574689 29 C 12.066901 10.970637 8.710320 7.928066 8.560008 30 C 10.724731 9.600536 7.370445 6.555491 7.230781 31 C 14.403425 13.185945 11.002284 10.229116 10.927429 32 H 1.081476 3.129585 4.448504 5.275605 4.922674 33 H 3.146331 1.080345 2.850600 3.371417 4.159775 34 H 4.458389 3.708729 3.815243 2.793460 2.178471 35 H 6.030771 6.685885 6.197570 5.454184 3.886842 36 H 5.949399 5.255765 2.905608 2.193077 2.667354 37 H 9.665997 7.921924 6.570500 5.683206 6.795814 38 H 11.479836 9.854628 8.181372 7.345150 8.375075 39 H 13.639116 12.127602 10.253984 9.444005 10.360498 40 H 12.455123 11.509566 9.161723 8.420365 8.929338 41 H 10.015201 9.052884 6.731982 5.939061 6.489639 42 H 3.737297 3.333446 1.088248 2.173992 2.830013 43 H 4.104011 2.773198 1.093285 2.149817 3.492909 16 17 18 19 20 16 C 0.000000 17 C 1.386999 0.000000 18 C 2.431499 1.398207 0.000000 19 C 2.766959 2.373152 1.375025 0.000000 20 C 2.401264 2.742554 2.392218 1.364449 0.000000 21 C 3.541359 4.677803 4.976936 4.248940 2.985214 22 C 4.478365 5.648242 6.065945 5.453480 4.276309 23 C 6.414784 7.599900 8.195459 7.749961 6.646271 24 C 6.522257 7.602161 7.965594 7.355192 6.286797 25 C 7.824216 8.813472 9.054462 8.386377 7.395013 26 C 8.948031 9.972096 10.306023 9.706541 8.708551 27 C 10.170794 11.131137 11.372637 10.731490 9.789321 28 C 10.405892 11.265214 11.335055 10.603401 9.740435 29 C 9.463242 10.259633 10.215091 9.413664 8.590281 30 C 8.139044 8.993925 9.019096 8.233783 7.342132 31 C 11.764564 12.575246 12.582769 11.833331 11.022327 32 H 4.978393 5.210686 5.469917 5.366319 5.076753 33 H 4.277008 5.418396 6.333711 6.208866 5.230994 34 H 1.083526 2.127499 3.397026 3.848780 3.400524 35 H 3.398658 2.147165 1.088941 2.172928 3.392473 36 H 3.944717 4.863108 4.850747 3.889828 2.679452 37 H 7.268984 8.457509 9.132099 8.758972 7.673552 38 H 8.995126 10.087482 10.560458 10.047022 9.007835 39 H 11.054640 12.038438 12.340156 11.740841 10.788576 40 H 9.877920 10.576689 10.390857 9.527796 8.793480 41 H 7.469899 8.257911 8.169726 7.311884 6.456475 42 H 4.058618 5.018428 5.108688 4.175784 2.920107 43 H 4.451575 5.689604 6.162657 5.481713 4.175039 21 22 23 24 25 21 C 0.000000 22 C 1.385497 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534179 2.225482 1.397200 0.000000 25 C 4.808436 3.604202 2.550016 1.471177 0.000000 26 C 6.028873 4.732435 3.020368 2.508475 1.400831 27 C 7.224631 5.987764 4.404463 3.777274 2.421193 28 C 7.416189 6.330050 5.216514 4.266616 2.795669 29 C 6.468192 5.543008 4.965622 3.756590 2.421154 30 C 5.103110 4.158743 3.789449 2.477884 1.401272 31 C 8.795213 7.743759 6.621240 5.696445 4.225516 32 H 6.596516 7.814840 9.873029 10.022684 11.363858 33 H 4.658969 5.297174 6.655089 7.248953 8.694866 34 H 3.871627 4.586644 6.227087 6.565146 7.933110 35 H 6.002382 7.045499 9.117629 8.853242 9.876761 36 H 1.085044 2.090853 4.465924 3.874070 4.926359 37 H 4.846887 3.493078 1.081374 2.233344 2.939560 38 H 6.214323 4.849829 2.716145 2.745959 2.165687 39 H 8.162103 6.879144 5.061074 4.654550 3.405393 40 H 6.947179 6.183501 5.910993 4.625112 3.405616 41 H 4.466839 3.763629 4.059777 2.664934 2.146929 42 H 2.702911 3.910512 6.129697 5.934302 7.125832 43 H 2.781770 3.515356 5.260541 5.426792 6.739662 26 27 28 29 30 26 C 0.000000 27 C 1.385337 0.000000 28 C 2.410043 1.400833 0.000000 29 C 2.789231 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384941 0.000000 31 C 3.716438 2.450369 1.429848 2.452780 3.717764 32 H 12.506994 13.754055 13.966719 12.958697 11.631263 33 H 9.553099 10.903729 11.458006 10.760116 9.390096 34 H 8.942461 10.221588 10.597774 9.768254 8.423337 35 H 11.123439 12.141467 12.048681 10.912662 9.774221 36 H 6.254804 7.323529 7.309482 6.214311 4.917250 37 H 2.889566 4.222733 5.269758 5.304198 4.313761 38 H 1.084924 2.129979 3.385984 3.874035 3.406161 39 H 2.148316 1.084522 2.156578 3.408210 3.873849 40 H 3.873869 3.408188 2.156763 1.084656 2.148148 41 H 3.393848 3.873507 3.397214 2.147732 1.084244 42 H 8.330168 9.478071 9.586125 8.564465 7.279471 43 H 7.750473 8.999287 9.356124 8.542992 7.218714 31 32 33 34 35 31 C 0.000000 32 H 15.324923 0.000000 33 H 12.876836 4.161836 0.000000 34 H 11.983919 5.188071 3.807866 0.000000 35 H 13.250960 6.130571 7.323076 4.266343 0.000000 36 H 8.625431 6.780934 5.437772 4.511441 5.821492 37 H 6.601995 10.716976 7.270460 6.972030 10.037411 38 H 4.578455 12.512299 9.285178 8.859445 11.408407 39 H 2.670360 14.643618 11.625322 11.037472 13.109959 40 H 2.673952 13.296104 11.386342 10.283818 11.028841 41 H 4.597554 10.875871 8.953736 7.868193 8.912400 42 H 10.907907 4.578290 3.834506 4.521777 6.147347 43 H 10.729810 5.130886 2.770762 4.498183 7.246515 36 37 38 39 40 36 H 0.000000 37 H 5.544324 0.000000 38 H 6.612429 2.219658 0.000000 39 H 8.326374 4.667937 2.453914 0.000000 40 H 6.535514 6.329172 4.958635 4.302110 0.000000 41 H 4.103123 4.794009 4.298843 4.958024 2.482136 42 H 2.680827 7.106758 8.502976 10.412350 8.900018 43 H 3.325807 6.093722 7.711466 9.822747 9.072728 41 42 43 41 H 0.000000 42 H 6.536059 0.000000 43 H 6.700940 1.783489 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): 0.3176193 0.0584400 0.0553717 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 2805.3681594742 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000260 0.000139 -0.000073 Rot= 1.000000 -0.000002 0.000001 0.000010 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2610 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2474 1730. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 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 0.000000147 0.000000875 -0.000000760 2 9 -0.000001114 -0.000000593 0.000000417 3 9 -0.000001050 0.000000627 -0.000000648 4 8 0.000001904 0.000002177 0.000000585 5 1 -0.000001968 -0.000000480 -0.000000498 6 7 -0.000000091 0.000001441 -0.000000319 7 7 -0.000000797 0.000000618 0.000000606 8 7 0.000000129 0.000001068 -0.000000592 9 7 -0.000000392 0.000000525 0.000001923 10 7 0.000001169 -0.000000426 -0.000000318 11 6 -0.000001064 -0.000001445 -0.000000711 12 6 -0.000001368 0.000000209 0.000000101 13 6 0.000000935 0.000001382 -0.000001009 14 6 -0.000001279 -0.000004369 0.000000434 15 6 -0.000001614 0.000001804 -0.000002542 16 6 0.000000023 -0.000001478 0.000001466 17 6 -0.000000499 0.000000817 0.000001045 18 6 -0.000001044 -0.000000690 -0.000000020 19 6 -0.000001640 -0.000000812 -0.000000647 20 6 0.000000109 -0.000000220 0.000001161 21 6 0.000000441 0.000001437 0.000002099 22 6 0.000000894 -0.000002016 -0.000001937 23 6 0.000001016 -0.000000846 0.000001296 24 6 0.000000692 0.000000933 -0.000001864 25 6 0.000000795 -0.000000371 0.000000071 26 6 0.000000468 0.000000402 0.000001552 27 6 0.000001421 -0.000000823 -0.000001157 28 6 0.000000745 0.000000324 0.000000287 29 6 0.000000828 -0.000000818 -0.000000362 30 6 0.000000229 0.000000987 0.000000734 31 6 0.000000900 0.000000188 0.000000930 32 1 -0.000000951 0.000000472 -0.000000407 33 1 0.000000051 -0.000000023 -0.000000856 34 1 -0.000000058 -0.000000478 -0.000000655 35 1 -0.000000763 -0.000000104 0.000000066 36 1 -0.000000247 -0.000000378 0.000000124 37 1 0.000000901 -0.000000034 0.000000341 38 1 0.000001116 -0.000000334 0.000000059 39 1 0.000001260 -0.000000266 0.000000437 40 1 0.000000387 0.000000154 0.000000199 41 1 0.000000251 -0.000000099 0.000000185 42 1 -0.000001064 0.000000406 -0.000000162 43 1 0.000000194 0.000000256 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004369 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002042 RMS 0.000000463 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= -8.86D-10 DEPred=-7.62D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.05D-04 DXMaxT set to 9.99D-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 --- 0.00092 0.00299 0.00377 0.00645 0.01089 Eigenvalues --- 0.01248 0.01490 0.01543 0.01708 0.01796 Eigenvalues --- 0.01820 0.01872 0.02013 0.02031 0.02072 Eigenvalues --- 0.02075 0.02137 0.02143 0.02146 0.02178 Eigenvalues --- 0.02182 0.02196 0.02209 0.02215 0.02235 Eigenvalues --- 0.02290 0.02314 0.02362 0.02487 0.02523 Eigenvalues --- 0.02537 0.02896 0.03637 0.04607 0.04794 Eigenvalues --- 0.05540 0.06228 0.06448 0.07254 0.07518 Eigenvalues --- 0.07857 0.08278 0.09509 0.12494 0.12841 Eigenvalues --- 0.15604 0.15711 0.15898 0.15955 0.15983 Eigenvalues --- 0.15997 0.16002 0.16006 0.16016 0.16157 Eigenvalues --- 0.16406 0.16521 0.19226 0.21368 0.22041 Eigenvalues --- 0.22565 0.22951 0.23388 0.23605 0.23819 Eigenvalues --- 0.23876 0.24157 0.24334 0.24884 0.25015 Eigenvalues --- 0.25037 0.25068 0.25572 0.25870 0.26167 Eigenvalues --- 0.27796 0.28251 0.31907 0.33230 0.34277 Eigenvalues --- 0.34542 0.34780 0.34952 0.35218 0.35320 Eigenvalues --- 0.35369 0.35389 0.35461 0.35533 0.35730 Eigenvalues --- 0.35829 0.35892 0.36548 0.37249 0.39793 Eigenvalues --- 0.40351 0.41172 0.41232 0.41817 0.42472 Eigenvalues --- 0.43556 0.43870 0.44699 0.45550 0.46213 Eigenvalues --- 0.46434 0.46690 0.46824 0.47737 0.48961 Eigenvalues --- 0.49429 0.51105 0.51710 0.52417 0.53197 Eigenvalues --- 0.54122 0.54963 0.55465 0.56985 0.57221 Eigenvalues --- 0.60454 0.66620 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.70976528D-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=T Rises=F RFO-DIIS coefs: 0.66936 0.33064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010010 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 3.34924 -0.00000 0.00000 -0.00001 -0.00001 3.34923 R2 3.19818 0.00000 -0.00000 0.00000 0.00000 3.19818 R3 2.53566 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00001 -0.00000 2.57558 R5 1.82573 0.00000 -0.00000 0.00001 0.00001 1.82574 R6 2.66145 -0.00000 0.00000 -0.00001 -0.00001 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 -0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54628 R12 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71968 R13 2.52896 0.00000 -0.00000 0.00000 0.00000 2.52896 R14 2.53658 -0.00000 0.00000 -0.00000 -0.00000 2.53658 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 0.00000 0.00000 2.04369 R17 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R18 2.92182 0.00000 -0.00000 0.00001 0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 -0.00000 0.00000 0.00000 2.06601 R21 2.96284 0.00000 -0.00000 0.00001 0.00001 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57843 0.00000 -0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.78452 A5 1.91568 0.00000 -0.00000 0.00000 0.00000 1.91568 A6 2.10943 -0.00000 -0.00000 0.00000 0.00000 2.10944 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25714 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 -0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00001 -0.00000 2.21600 A14 2.14140 0.00000 -0.00000 0.00001 0.00000 2.14140 A15 1.95959 -0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91998 -0.00000 0.00000 -0.00001 -0.00000 1.91998 A19 1.88219 0.00000 -0.00000 0.00001 0.00000 1.88220 A20 1.91425 0.00000 -0.00000 0.00000 0.00000 1.91425 A21 1.83797 0.00000 -0.00000 0.00001 0.00001 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00000 0.00001 -0.00556 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13803 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 -0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D100 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D105 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.011867D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191727 5.345736 7.723915 2 9 0 -0.335908 7.412561 1.483897 3 9 0 2.977786 10.159932 4.812900 4 8 0 2.744307 5.924437 5.047887 5 1 0 1.795671 5.745312 5.010065 6 7 0 5.130069 6.101409 1.596918 7 7 0 4.904411 8.157182 2.514114 8 7 0 4.749729 7.198055 3.451789 9 7 0 1.894017 7.714954 8.751444 10 7 0 -0.118819 9.171766 15.934243 11 6 0 5.130418 7.448889 1.423866 12 6 0 4.882345 5.982325 2.886107 13 6 0 4.434311 7.540886 4.813497 14 6 0 2.940682 7.315759 5.143660 15 6 0 2.029529 8.098625 4.136118 16 6 0 1.210865 7.396433 3.246487 17 6 0 0.444847 8.101608 2.330129 18 6 0 0.410441 9.499381 2.325008 19 6 0 1.256419 10.162276 3.182669 20 6 0 2.068663 9.490676 4.049233 21 6 0 2.590346 7.835835 6.478408 22 6 0 2.218663 7.113590 7.600822 23 6 0 1.744025 5.493607 9.349316 24 6 0 1.636485 6.833505 9.730469 25 6 0 1.262294 7.312782 11.070110 26 6 0 1.072010 6.430101 12.141088 27 6 0 0.716507 6.904123 13.393317 28 6 0 0.546393 8.280102 13.593510 29 6 0 0.737092 9.171745 12.529701 30 6 0 1.092037 8.687488 11.281674 31 6 0 0.179478 8.772736 14.884693 32 1 0 5.308315 7.923476 0.468507 33 1 0 4.790228 5.064130 3.447870 34 1 0 1.201947 6.313927 3.200324 35 1 0 -0.324904 10.004670 1.700715 36 1 0 2.608113 8.912792 6.609431 37 1 0 1.571452 4.612062 9.951369 38 1 0 1.206227 5.361717 12.008410 39 1 0 0.571486 6.216478 14.219333 40 1 0 0.605295 10.236668 12.687968 41 1 0 1.241799 9.368529 10.451409 42 1 0 4.693464 8.588125 4.956373 43 1 0 5.024741 6.919607 5.492230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042622 0.000000 3 F 5.680526 5.441588 0.000000 4 O 2.793092 4.940067 4.248429 0.000000 5 H 2.771552 4.444909 4.574400 0.966139 0.000000 6 N 6.837030 5.622170 5.607714 4.199091 4.784829 7 N 6.511905 5.392287 3.606564 4.008891 4.659523 8 N 5.312770 5.457318 3.710137 2.862054 3.642135 9 N 2.599547 7.607973 4.760735 4.200629 4.229312 10 N 9.348081 14.558655 11.586617 11.715604 11.607907 11 C 7.262904 5.466776 4.844495 4.599023 5.184934 12 C 5.572168 5.589448 4.979184 3.041028 3.754321 13 C 4.279999 5.818736 2.996809 2.350311 3.197678 14 C 3.331611 4.913174 2.863581 1.408372 1.948127 15 C 4.525151 3.619427 2.367744 2.463600 2.521221 16 C 5.021435 2.345099 3.634912 2.786263 2.485641 17 C 6.303915 1.341817 4.100808 4.172984 3.815615 18 C 7.040876 2.370511 3.635546 5.063716 4.818862 19 C 6.685565 3.603091 2.370815 4.863346 4.810379 20 C 5.540664 4.084297 1.362936 3.764554 3.876271 21 C 2.812610 5.804074 2.885386 2.392392 2.675411 22 C 1.772338 6.635661 4.198688 2.864937 2.960258 23 C 1.692404 8.359027 6.623883 4.437169 4.346851 24 C 2.558908 8.498917 6.086599 4.896963 4.846825 25 C 3.991258 9.719037 7.085326 6.355394 6.282164 26 C 4.684126 10.794590 8.440732 7.305188 7.200285 27 C 6.061928 11.966636 9.451838 8.643956 8.531492 28 C 6.765336 12.172666 9.302932 9.132779 9.036668 29 C 6.312677 11.236363 8.096064 8.399492 8.331024 30 C 5.003426 9.983031 6.897042 7.016021 6.963087 31 C 8.189641 13.479505 10.544945 10.557174 10.453978 32 H 8.306552 5.757543 5.413580 5.616139 6.140750 33 H 5.011593 5.970728 5.578122 2.736051 3.445553 34 H 4.730743 2.553061 4.532743 2.438045 1.987711 35 H 8.019853 2.601185 4.540657 6.105073 5.795755 36 H 3.760232 6.098283 2.218003 3.374498 3.640187 37 H 2.425813 9.120246 7.691586 5.209803 5.074545 38 H 4.396404 10.832798 8.828174 7.150610 7.033592 39 H 6.750839 12.823623 10.479604 9.429839 9.302217 40 H 7.147014 11.592785 8.225042 9.030036 8.974378 41 H 4.952217 9.312961 5.952542 6.581592 6.560693 42 H 4.942779 6.223714 2.331246 3.301943 4.059762 43 H 3.934902 6.711654 3.892456 2.527486 3.469631 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016408 6.939908 6.042236 0.000000 10 N 15.573592 14.365308 13.542893 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526552 12 C 1.318164 2.206551 1.347436 6.806929 14.333109 13 C 3.592012 2.426515 1.439191 4.689437 12.126901 14 C 4.341364 3.388029 2.479705 3.777693 11.368464 15 C 4.477695 3.301405 2.945984 4.633228 12.040049 16 C 4.445033 3.841536 3.550361 5.556322 12.880179 17 C 5.146814 4.463704 4.539443 6.594155 13.657777 18 C 5.860990 4.693935 5.039361 6.832588 13.623462 19 C 5.831844 4.216067 4.589363 6.116141 12.863710 20 C 5.183935 3.489450 3.577872 5.029361 12.088847 21 C 5.769521 4.601498 3.772284 2.380373 9.926585 22 C 6.748900 5.846104 4.860855 1.338269 8.896393 23 C 8.481414 7.987656 6.835220 2.305284 7.769189 24 C 8.882327 8.031640 7.017621 1.342298 6.858233 25 C 10.303808 9.337188 8.379390 2.436601 5.387308 26 C 11.302893 10.504700 9.466747 3.717019 4.829371 27 C 12.620575 11.724579 10.732533 4.857053 3.506604 28 C 13.025936 11.906319 11.031472 5.057775 2.591641 29 C 12.175835 10.895314 10.119546 4.211406 3.510482 30 C 10.806850 9.575256 8.769505 2.826846 4.831883 31 C 14.429459 13.256512 12.412821 6.455640 1.161792 32 H 2.150583 2.098158 3.120613 8.961471 16.437792 33 H 2.148828 3.232941 2.134313 6.598697 14.031426 34 H 4.248083 4.192459 3.664925 5.766868 13.117330 35 H 6.708424 5.605406 6.057661 7.738165 14.259366 36 H 6.276099 4.755581 4.183007 2.555968 9.718814 37 H 9.202106 8.887589 7.683316 3.342425 7.709909 38 H 11.150912 10.565644 9.441627 4.076593 5.628888 39 H 13.420852 12.631418 11.591429 5.821712 3.485852 40 H 12.672227 11.238949 10.569603 4.849337 3.492371 41 H 10.207581 8.825120 8.124728 2.459589 5.652563 42 H 4.202418 2.488943 2.049203 4.796029 12.000514 43 H 3.981708 3.227266 2.077634 4.588734 11.855971 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461593 2.518865 0.000000 14 C 4.318511 3.262614 1.546162 0.000000 15 C 4.170609 3.765609 2.559861 1.567871 0.000000 16 C 4.322915 3.950866 3.587059 2.568666 1.398116 17 C 4.816838 4.948925 4.732584 3.842227 2.402670 18 C 5.224438 5.716856 5.120528 4.372085 2.804226 19 C 5.046160 5.541415 4.430608 3.845113 2.401129 20 C 4.520596 4.645234 3.159441 2.586204 1.395309 21 C 5.670105 4.646869 2.501825 1.474709 2.422788 22 C 6.837070 5.532043 3.586204 2.569013 3.606972 23 C 8.837621 7.201456 5.657087 4.737063 5.834815 24 C 9.032492 7.622690 5.701300 4.792944 5.749067 25 C 10.393793 9.047253 7.018470 6.159529 7.020430 26 C 11.505106 10.018674 8.138335 7.296596 8.232883 27 C 12.768992 11.340432 9.372345 8.554136 9.425848 28 C 13.030903 11.778316 9.630730 8.835300 9.574701 29 C 12.066861 10.970617 8.710277 7.928057 8.560036 30 C 10.724693 9.600515 7.370400 6.555482 7.230811 31 C 14.403411 13.185956 11.002274 10.229113 10.927442 32 H 1.081476 3.129586 4.448505 5.275610 4.922650 33 H 3.146330 1.080345 2.850602 3.371403 4.159724 34 H 4.458344 3.708641 3.815223 2.793460 2.178474 35 H 6.030689 6.685795 6.197562 5.454188 3.886843 36 H 5.949379 5.255750 2.905598 2.193080 2.667378 37 H 9.666030 7.921967 6.570517 5.683206 6.795815 38 H 11.479901 9.854715 8.181447 7.345162 8.375051 39 H 13.639160 12.127669 10.254034 9.444011 10.360483 40 H 12.455058 11.509521 9.161654 8.420352 8.929380 41 H 10.015134 9.052831 6.731899 5.939046 6.489690 42 H 3.737298 3.333447 1.088248 2.173991 2.830013 43 H 4.104010 2.773203 1.093286 2.149823 3.492909 16 17 18 19 20 16 C 0.000000 17 C 1.386999 0.000000 18 C 2.431500 1.398206 0.000000 19 C 2.766955 2.373147 1.375024 0.000000 20 C 2.401265 2.742555 2.392223 1.364449 0.000000 21 C 3.541379 4.677823 4.976957 4.248952 2.985221 22 C 4.478381 5.648258 6.065961 5.453484 4.276310 23 C 6.414790 7.599903 8.195460 7.749953 6.646264 24 C 6.522274 7.602178 7.965609 7.355192 6.286794 25 C 7.824239 8.813497 9.054483 8.386380 7.395009 26 C 8.948017 9.972070 10.305997 9.706514 8.708533 27 C 10.170788 11.131123 11.372621 10.731468 9.789305 28 C 10.405925 11.265253 11.335089 10.603411 9.740432 29 C 9.463311 10.259721 10.215175 9.413706 8.590293 30 C 8.139114 8.994013 9.019180 8.233827 7.342146 31 C 11.764600 12.575290 12.582807 11.833343 11.022325 32 H 4.978357 5.210632 5.469848 5.366262 5.076718 33 H 4.276919 5.418298 6.333625 6.208803 5.230952 34 H 1.083527 2.127497 3.397025 3.848776 3.400527 35 H 3.398661 2.147167 1.088941 2.172926 3.392476 36 H 3.944749 4.863144 4.850786 3.889857 2.679471 37 H 7.268988 8.457509 9.132097 8.758962 7.673545 38 H 8.995076 10.087409 10.560388 10.046970 9.007807 39 H 11.054612 12.038394 12.340111 11.740802 10.788552 40 H 9.878017 10.576817 10.390982 9.527865 8.793503 41 H 7.470008 8.258051 8.169863 7.311965 6.456506 42 H 4.058613 5.018426 5.108693 4.175794 2.920116 43 H 4.451559 5.689590 6.162653 5.481718 4.175049 21 22 23 24 25 21 C 0.000000 22 C 1.385496 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534178 2.225483 1.397201 0.000000 25 C 4.808433 3.604202 2.550019 1.471177 0.000000 26 C 6.028878 4.732439 3.020367 2.508476 1.400831 27 C 7.224633 5.987766 4.404464 3.777275 2.421194 28 C 7.416184 6.330051 5.216518 4.266618 2.795670 29 C 6.468180 5.543005 4.965629 3.756591 2.421154 30 C 5.103098 4.158739 3.789456 2.477885 1.401272 31 C 8.795209 7.743760 6.621246 5.696447 4.225518 32 H 6.596510 7.814844 9.873054 10.022690 11.363856 33 H 4.658969 5.297192 6.655138 7.248988 8.694900 34 H 3.871652 4.586671 6.227108 6.565179 7.933150 35 H 6.002407 7.045520 9.117635 8.853264 9.876792 36 H 1.085043 2.090851 4.465921 3.874064 4.926349 37 H 4.846887 3.493078 1.081374 2.233347 2.939566 38 H 6.214335 4.849836 2.716138 2.745960 2.165688 39 H 8.162109 6.879149 5.061073 4.654551 3.405394 40 H 6.947162 6.183497 5.911001 4.625113 3.405616 41 H 4.466818 3.763623 4.059786 2.664935 2.146929 42 H 2.702894 3.910499 6.129697 5.934290 7.125812 43 H 2.781780 3.515375 5.260578 5.426818 6.739683 26 27 28 29 30 26 C 0.000000 27 C 1.385337 0.000000 28 C 2.410043 1.400833 0.000000 29 C 2.789230 2.426595 1.401101 0.000000 30 C 2.415531 2.789346 2.410036 1.384941 0.000000 31 C 3.716439 2.450370 1.429849 2.452780 3.717765 32 H 12.507022 13.754072 13.966703 12.958652 11.631221 33 H 9.553170 10.903793 11.458037 10.760115 9.390092 34 H 8.942462 10.221599 10.597825 9.768341 8.423425 35 H 11.123412 12.141453 12.048729 10.912770 9.774327 36 H 6.254806 7.323527 7.309470 6.214288 4.917226 37 H 2.889564 4.222735 5.269768 5.304212 4.313774 38 H 1.084925 2.129979 3.385984 3.874035 3.406161 39 H 2.148316 1.084523 2.156578 3.408209 3.873849 40 H 3.873868 3.408187 2.156763 1.084656 2.148148 41 H 3.393848 3.873507 3.397214 2.147732 1.084244 42 H 8.330194 9.478084 9.586095 8.564391 7.279395 43 H 7.750549 8.999350 9.356136 8.542954 7.218672 31 32 33 34 35 31 C 0.000000 32 H 15.324903 0.000000 33 H 12.876867 4.161836 0.000000 34 H 11.983975 5.188037 3.807759 0.000000 35 H 13.251013 6.130486 7.322982 4.266344 0.000000 36 H 8.625419 6.780913 5.437765 4.511476 5.821536 37 H 6.602007 10.717009 7.270514 6.972049 10.037414 38 H 4.578457 12.512358 9.285282 8.859407 11.408328 39 H 2.670361 14.643654 11.625408 11.037460 13.109909 40 H 2.673952 13.296033 11.386318 10.283933 11.028999 41 H 4.597554 10.875802 8.953701 7.868317 8.912568 42 H 10.907873 4.578290 3.834512 4.521766 6.147351 43 H 10.729819 5.130883 2.770776 4.498159 7.246510 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219638 0.000000 39 H 8.326378 4.667933 2.453913 0.000000 40 H 6.535484 6.329189 4.958635 4.302110 0.000000 41 H 4.103085 4.794026 4.298844 4.958024 2.482137 42 H 2.680801 7.106759 8.503044 10.412389 8.899910 43 H 3.325810 6.093758 7.711593 9.822840 9.072654 41 42 43 41 H 0.000000 42 H 6.535935 0.000000 43 H 6.700845 1.783491 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): 0.3176231 0.0584397 0.0553718 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 2805.3692629750 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000132 -0.000082 0.000049 Rot= 1.000000 0.000001 -0.000001 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000730 -0.000000344 -0.000000187 2 9 -0.000000752 -0.000000432 0.000000749 3 9 -0.000000171 0.000000853 0.000000230 4 8 -0.000000971 -0.000000378 0.000000169 5 1 0.000000833 -0.000000113 -0.000000189 6 7 -0.000001411 0.000000491 0.000000244 7 7 -0.000000071 0.000001033 0.000000000 8 7 -0.000001276 0.000000504 -0.000000361 9 7 -0.000000144 0.000000282 0.000001090 10 7 0.000000864 -0.000000228 0.000000468 11 6 -0.000000616 -0.000000350 -0.000000453 12 6 0.000000507 -0.000000529 -0.000000853 13 6 0.000000204 0.000001036 -0.000000888 14 6 0.000000022 -0.000001138 0.000000142 15 6 -0.000001194 0.000001398 -0.000001253 16 6 -0.000000239 -0.000001065 0.000000874 17 6 -0.000001034 -0.000000563 -0.000000085 18 6 -0.000001483 -0.000000205 0.000000131 19 6 -0.000000515 0.000000301 0.000000183 20 6 -0.000001468 -0.000001037 -0.000000478 21 6 0.000000014 0.000000603 0.000001368 22 6 0.000000236 -0.000000512 -0.000000998 23 6 0.000000381 -0.000000360 0.000001065 24 6 0.000001092 0.000000209 -0.000001587 25 6 0.000000705 -0.000000631 0.000000407 26 6 0.000000715 -0.000000228 0.000000958 27 6 0.000001305 -0.000001078 -0.000000316 28 6 0.000000514 0.000000353 0.000000925 29 6 0.000000706 -0.000000083 -0.000000544 30 6 0.000000260 0.000001077 0.000000729 31 6 0.000001480 -0.000000244 -0.000000566 32 1 -0.000001107 0.000000452 -0.000000123 33 1 0.000000039 0.000000464 -0.000000622 34 1 -0.000000069 -0.000000163 -0.000000090 35 1 -0.000000795 -0.000000406 0.000000156 36 1 -0.000000153 -0.000000109 -0.000000179 37 1 0.000000966 0.000000369 -0.000000046 38 1 0.000001034 0.000000228 0.000000274 39 1 0.000001320 -0.000000088 0.000000118 40 1 0.000000429 -0.000000147 0.000000086 41 1 0.000000166 -0.000000181 0.000000302 42 1 -0.000000730 0.000000285 -0.000000272 43 1 -0.000000324 0.000000676 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001398 RMS 0.000000287 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= -2.10D-10 DEPred=-2.01D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.05D-04 DXMaxT set to 9.99D-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 --- 0.00092 0.00334 0.00415 0.00567 0.01069 Eigenvalues --- 0.01243 0.01499 0.01545 0.01723 0.01796 Eigenvalues --- 0.01821 0.01883 0.01962 0.02031 0.02072 Eigenvalues --- 0.02075 0.02106 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02184 0.02209 0.02215 0.02240 Eigenvalues --- 0.02287 0.02302 0.02358 0.02486 0.02523 Eigenvalues --- 0.02526 0.03052 0.03573 0.04743 0.04883 Eigenvalues --- 0.05533 0.06221 0.06463 0.07253 0.07358 Eigenvalues --- 0.07854 0.08293 0.09510 0.12518 0.12795 Eigenvalues --- 0.15456 0.15683 0.15843 0.15950 0.15985 Eigenvalues --- 0.15998 0.16002 0.16006 0.16034 0.16130 Eigenvalues --- 0.16429 0.16462 0.19184 0.20921 0.22034 Eigenvalues --- 0.22552 0.22927 0.23244 0.23613 0.23842 Eigenvalues --- 0.23879 0.24170 0.24345 0.24876 0.25028 Eigenvalues --- 0.25045 0.25074 0.25535 0.25871 0.26117 Eigenvalues --- 0.27784 0.28364 0.31916 0.33255 0.34241 Eigenvalues --- 0.34440 0.34694 0.34954 0.35213 0.35330 Eigenvalues --- 0.35367 0.35399 0.35464 0.35535 0.35735 Eigenvalues --- 0.35859 0.35897 0.36607 0.36861 0.39801 Eigenvalues --- 0.40564 0.40921 0.41358 0.41835 0.42472 Eigenvalues --- 0.43611 0.44023 0.44672 0.45543 0.46355 Eigenvalues --- 0.46393 0.46703 0.46780 0.48152 0.49027 Eigenvalues --- 0.49713 0.50986 0.51635 0.52418 0.53407 Eigenvalues --- 0.53734 0.54411 0.55371 0.56846 0.58309 Eigenvalues --- 0.60729 0.66480 1.26964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.59095971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22121397D-04 Quartic linear search produced a step of 0.02212. Iteration 1 RMS(Cart)= 0.00003276 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 3.34923 0.00000 -0.00000 -0.00000 -0.00000 3.34923 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 -0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54628 0.00000 -0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 0.00000 0.00000 0.00000 0.00000 2.52896 R14 2.53658 -0.00000 -0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 -0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 -0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 -0.00000 -0.00000 -0.00000 2.64222 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R32 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 -0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 0.00000 1.55437 A2 1.89941 0.00000 -0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91568 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A7 2.25714 0.00000 -0.00000 -0.00000 -0.00000 2.25714 A8 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 -0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 -0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 -0.00000 0.00000 0.00000 1.87682 A17 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 -0.00000 0.00000 0.00000 1.94824 A23 1.95716 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92994 -0.00000 -0.00000 -0.00001 -0.00001 1.92993 A25 1.95133 -0.00000 -0.00000 -0.00001 -0.00001 1.95132 A26 1.84157 0.00000 0.00000 0.00001 0.00001 1.84158 A27 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06902 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 -0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 -0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 -0.00000 -0.00000 -0.00000 2.09062 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 -0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 -0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 -0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00862 0.00000 -0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 -0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 -0.00000 0.00000 0.00000 2.10098 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 -0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A54 2.19002 -0.00000 0.00000 -0.00000 -0.00000 2.19002 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 -0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 -0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 -0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 -0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 -0.00000 -0.00000 -0.00000 2.09149 A69 2.10126 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 -0.00000 0.00000 0.00000 2.10113 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 0.00000 -0.00000 -0.00001 -0.00001 -0.00451 D2 3.08538 -0.00000 0.00000 -0.00001 -0.00001 3.08537 D3 -0.00190 -0.00000 0.00000 0.00001 0.00001 -0.00189 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88043 0.00000 0.00000 0.00001 0.00001 -2.88042 D6 -0.78545 -0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27680 0.00000 0.00000 0.00002 0.00002 1.27682 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13739 D10 -0.00576 0.00000 -0.00000 0.00001 0.00001 -0.00575 D11 3.13525 0.00000 -0.00000 -0.00000 -0.00000 3.13525 D12 -0.00474 0.00000 -0.00000 0.00001 0.00001 -0.00472 D13 -3.10434 0.00000 0.00000 0.00001 0.00001 -3.10433 D14 0.00114 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00001 -0.00001 -3.13353 D16 0.00698 -0.00000 0.00000 -0.00002 -0.00002 0.00696 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10198 -0.00000 -0.00000 -0.00001 -0.00001 3.10196 D19 -0.03906 -0.00000 -0.00000 -0.00000 -0.00000 -0.03906 D20 1.78382 0.00000 0.00000 0.00002 0.00002 1.78384 D21 -0.33050 0.00000 0.00000 0.00002 0.00002 -0.33048 D22 -2.40932 0.00000 0.00000 0.00002 0.00002 -2.40930 D23 -1.30668 0.00000 0.00000 0.00002 0.00002 -1.30666 D24 2.86218 0.00000 0.00000 0.00002 0.00002 2.86220 D25 0.78337 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-2.18383 -0.00000 -0.00000 -0.00001 -0.00001 -2.18384 D44 1.02253 -0.00000 -0.00000 -0.00001 -0.00001 1.02251 D45 0.09682 0.00000 -0.00000 0.00001 0.00001 0.09682 D46 -3.02886 -0.00000 -0.00000 0.00000 0.00000 -3.02885 D47 -1.96295 0.00000 -0.00000 0.00001 0.00001 -1.96294 D48 1.19456 -0.00000 -0.00000 0.00001 0.00001 1.19457 D49 2.22132 0.00000 -0.00000 0.00002 0.00002 2.22133 D50 -0.90435 0.00000 -0.00000 0.00001 0.00001 -0.90434 D51 -3.10328 0.00000 -0.00000 -0.00000 -0.00000 -3.10329 D52 -0.03563 -0.00000 -0.00000 -0.00001 -0.00001 -0.03563 D53 -0.02458 -0.00000 -0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 -0.00000 -0.00000 -0.00001 -0.00001 3.04308 D55 0.06338 -0.00000 0.00000 -0.00001 -0.00001 0.06338 D56 -3.12422 -0.00000 0.00000 -0.00001 -0.00001 -3.12423 D57 -3.01430 0.00000 0.00000 -0.00001 -0.00001 -3.01431 D58 0.08128 -0.00000 0.00000 -0.00001 -0.00001 0.08128 D59 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D60 -0.06659 0.00000 0.00000 0.00001 0.00001 -0.06658 D61 0.07162 0.00000 0.00000 0.00001 0.00001 0.07163 D62 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D63 -3.10932 -0.00000 -0.00000 -0.00000 -0.00000 -3.10932 D64 0.10554 -0.00000 -0.00000 -0.00001 -0.00001 0.10553 D65 0.10028 -0.00000 -0.00000 -0.00001 -0.00001 0.10027 D66 -2.96804 -0.00000 -0.00000 -0.00002 -0.00002 -2.96806 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02184 0.00000 0.00000 0.00001 0.00001 3.02185 D69 3.04712 0.00000 -0.00000 0.00000 0.00000 3.04713 D70 -0.04732 0.00000 -0.00000 0.00000 0.00000 -0.04732 D71 0.08385 0.00000 -0.00000 -0.00001 -0.00001 0.08385 D72 -3.11392 0.00000 -0.00000 -0.00001 -0.00001 -3.11393 D73 -3.07339 0.00000 -0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 0.00000 -0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 0.00000 -0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 0.00000 -0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 -0.00000 0.00000 0.00000 0.00610 D79 -3.06670 -0.00000 -0.00000 0.00000 -0.00000 -3.06670 D80 0.07446 0.00000 -0.00000 0.00000 -0.00000 0.07445 D81 0.08717 -0.00000 -0.00000 -0.00000 -0.00001 0.08717 D82 -3.05486 0.00000 -0.00000 -0.00000 -0.00000 -3.05486 D83 -3.13876 -0.00000 -0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 0.00000 -0.00000 0.00000 -0.00000 0.00970 D85 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 -0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D104 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D105 -3.14023 0.00000 -0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.476605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191717 5.345747 7.723908 2 9 0 -0.335876 7.412561 1.483843 3 9 0 2.977742 10.159957 4.812903 4 8 0 2.744283 5.924456 5.047885 5 1 0 1.795648 5.745330 5.010046 6 7 0 5.130068 6.101369 1.596964 7 7 0 4.904433 8.157161 2.514123 8 7 0 4.749724 7.198052 3.451811 9 7 0 1.894000 7.714961 8.751446 10 7 0 -0.118787 9.171739 15.934264 11 6 0 5.130437 7.448845 1.423888 12 6 0 4.882340 5.982310 2.886154 13 6 0 4.434287 7.540910 4.813507 14 6 0 2.940655 7.315778 5.143658 15 6 0 2.029514 8.098642 4.136100 16 6 0 1.210869 7.396443 3.246456 17 6 0 0.444862 8.101614 2.330086 18 6 0 0.410453 9.499386 2.324957 19 6 0 1.256411 10.162287 3.182634 20 6 0 2.068641 9.490693 4.049217 21 6 0 2.590315 7.835852 6.478407 22 6 0 2.218643 7.113600 7.600820 23 6 0 1.744032 5.493611 9.349315 24 6 0 1.636483 6.833509 9.730470 25 6 0 1.262300 7.312779 11.070115 26 6 0 1.072029 6.430094 12.141092 27 6 0 0.716534 6.904110 13.393325 28 6 0 0.546414 8.280087 13.593524 29 6 0 0.737099 9.171735 12.529716 30 6 0 1.092037 8.687484 11.281685 31 6 0 0.179506 8.772715 14.884711 32 1 0 5.308347 7.923413 0.468522 33 1 0 4.790208 5.064125 3.447930 34 1 0 1.201963 6.313937 3.200290 35 1 0 -0.324874 10.004673 1.700641 36 1 0 2.608074 8.912809 6.609432 37 1 0 1.571471 4.612065 9.951368 38 1 0 1.206250 5.361711 12.008409 39 1 0 0.571523 6.216461 14.219340 40 1 0 0.605297 10.236656 12.687988 41 1 0 1.241788 9.368528 10.451421 42 1 0 4.693428 8.588155 4.956364 43 1 0 5.024714 6.919650 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042646 0.000000 3 F 5.680528 5.441589 0.000000 4 O 2.793087 4.940064 4.248433 0.000000 5 H 2.771567 4.444903 4.574400 0.966140 0.000000 6 N 6.836982 5.622150 5.607754 4.199062 4.784794 7 N 6.511892 5.392286 3.606622 4.008886 4.659518 8 N 5.312744 5.457311 3.710172 2.862044 3.642123 9 N 2.599548 7.608012 4.760737 4.200625 4.229325 10 N 9.348080 14.558726 11.586619 11.715599 11.607923 11 C 7.262875 5.466763 4.844548 4.599005 5.184912 12 C 5.572121 5.589443 4.979216 3.041006 3.754297 13 C 4.279988 5.818728 2.996820 2.350313 3.197679 14 C 3.331609 4.913173 2.863586 1.408372 1.948127 15 C 4.525163 3.619427 2.367745 2.463601 2.521220 16 C 5.021453 2.345099 3.634914 2.786261 2.485637 17 C 6.303937 1.341817 4.100809 4.172983 3.815611 18 C 7.040901 2.370511 3.635546 5.063716 4.818859 19 C 6.685584 3.603091 2.370815 4.863346 4.810376 20 C 5.540675 4.084297 1.362936 3.764555 3.876268 21 C 2.812610 5.804089 2.885388 2.392391 2.675418 22 C 1.772338 6.635688 4.198690 2.864933 2.960269 23 C 1.692404 8.359069 6.623885 4.437164 4.346870 24 C 2.558908 8.498962 6.086599 4.896958 4.846840 25 C 3.991257 9.719092 7.085327 6.355389 6.282180 26 C 4.684125 10.794647 8.440733 7.305183 7.200301 27 C 6.061927 11.966698 9.451838 8.643950 8.531508 28 C 6.765336 12.172732 9.302933 9.132775 9.036684 29 C 6.312677 11.236427 8.096065 8.399489 8.331039 30 C 5.003427 9.983090 6.897043 7.016018 6.963102 31 C 8.189640 13.479574 10.544946 10.557169 10.453994 32 H 8.306526 5.757526 5.413640 5.616121 6.140728 33 H 5.011532 5.970723 5.578144 2.736025 3.445524 34 H 4.730763 2.553060 4.532745 2.438043 1.987710 35 H 8.019886 2.601186 4.540657 6.105075 5.795755 36 H 3.760232 6.098299 2.218005 3.374498 3.640191 37 H 2.425814 9.120293 7.691588 5.209799 5.074565 38 H 4.396403 10.832850 8.828174 7.150604 7.033608 39 H 6.750838 12.823686 10.479604 9.429833 9.302233 40 H 7.147015 11.592851 8.225043 9.030034 8.974393 41 H 4.952218 9.313017 5.952544 6.581590 6.560708 42 H 4.942780 6.223691 2.331249 3.301944 4.059761 43 H 3.934882 6.711654 3.892455 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016385 6.939917 6.042226 0.000000 10 N 15.573562 14.365316 13.542876 7.600420 0.000000 11 C 1.358546 1.319621 2.078535 8.014889 15.526549 12 C 1.318164 2.206552 1.347436 6.806902 14.333071 13 C 3.592011 2.426514 1.439191 4.689425 12.126884 14 C 4.341355 3.388039 2.479706 3.777693 11.368463 15 C 4.477695 3.301424 2.945990 4.633248 12.040075 16 C 4.445015 3.841538 3.550355 5.556350 12.880222 17 C 5.146805 4.463713 4.539442 6.594192 13.657838 18 C 5.860995 4.693955 5.039366 6.832630 13.623534 19 C 5.831863 4.216101 4.589377 6.116175 12.863764 20 C 5.183956 3.489490 3.577891 5.029381 12.088876 21 C 5.769512 4.601514 3.772284 2.380373 9.926583 22 C 6.748874 5.846108 4.860842 1.338271 8.896393 23 C 8.481365 7.987646 6.835193 2.305284 7.769188 24 C 8.882290 8.031639 7.017601 1.342297 6.858233 25 C 10.303773 9.337190 8.379371 2.436601 5.387307 26 C 11.302849 10.504696 9.466722 3.717018 4.829370 27 C 12.620532 11.724577 10.732509 4.857052 3.506604 28 C 13.025903 11.906325 11.031454 5.057774 2.591640 29 C 12.175812 10.895327 10.119534 4.211406 3.510482 30 C 10.806827 9.575268 8.769494 2.826846 4.831882 31 C 14.429428 13.256520 12.412803 6.455639 1.161792 32 H 2.150583 2.098157 3.120612 8.961475 16.437800 33 H 2.148827 3.232942 2.134315 6.598654 14.031367 34 H 4.248041 4.192444 3.664906 5.766898 13.117374 35 H 6.708422 5.605418 6.057662 7.738219 14.259463 36 H 6.276104 4.755610 4.183017 2.555967 9.718812 37 H 9.202049 8.887573 7.683285 3.342425 7.709906 38 H 11.150859 10.565632 9.441596 4.076592 5.628887 39 H 13.420803 12.631411 11.591401 5.821711 3.485852 40 H 12.672213 11.238969 10.569596 4.849337 3.492371 41 H 10.207569 8.825140 8.124723 2.459589 5.652562 42 H 4.202420 2.488940 2.049204 4.796031 12.000511 43 H 3.981710 3.227259 2.077633 4.588702 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518865 0.000000 14 C 4.318512 3.262607 1.546163 0.000000 15 C 4.170618 3.765613 2.559859 1.567873 0.000000 16 C 4.322906 3.950859 3.587052 2.568665 1.398116 17 C 4.816837 4.948926 4.732577 3.842227 2.402669 18 C 5.224452 5.716864 5.120522 4.372086 2.804226 19 C 5.046190 5.541432 4.430605 3.845115 2.401129 20 C 4.520630 4.645252 3.159442 2.586206 1.395308 21 C 5.670111 4.646857 2.501822 1.474710 2.422800 22 C 6.837062 5.532014 3.586194 2.569011 3.606987 23 C 8.837594 7.201406 5.657071 4.737061 5.834834 24 C 9.032478 7.622650 5.701284 4.792941 5.749087 25 C 10.393781 9.047213 7.018453 6.159527 7.020453 26 C 11.505086 10.018626 8.138316 7.296594 8.232905 27 C 12.768975 11.340384 9.372325 8.554133 9.425871 28 C 13.030897 11.778277 9.630713 8.835299 9.574725 29 C 12.066863 10.970586 8.710262 7.928057 8.560062 30 C 10.724694 9.600485 7.370386 6.555482 7.230836 31 C 14.403406 13.185917 11.002257 10.229111 10.927467 32 H 1.081476 3.129585 4.448504 5.275612 4.922660 33 H 3.146330 1.080345 2.850604 3.371392 4.159724 34 H 4.458310 3.708616 3.815213 2.793459 2.178475 35 H 6.030694 6.685800 6.197554 5.454191 3.886845 36 H 5.949401 5.255750 2.905599 2.193082 2.667390 37 H 9.665996 7.921911 6.570499 5.683204 6.795834 38 H 11.479872 9.854661 8.181427 7.345158 8.375070 39 H 13.639137 12.127617 10.254014 9.444008 10.360505 40 H 12.455069 11.509497 9.161641 8.420353 8.929406 41 H 10.015145 9.052810 6.731887 5.939047 6.489715 42 H 3.737297 3.333450 1.088248 2.173991 2.829999 43 H 4.104007 2.773205 1.093286 2.149824 3.492909 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766955 2.373146 1.375024 0.000000 20 C 2.401266 2.742555 2.392223 1.364450 0.000000 21 C 3.541392 4.677838 4.976976 4.248967 2.985231 22 C 4.478402 5.648283 6.065991 5.453508 4.276324 23 C 6.414820 7.599940 8.195503 7.749985 6.646282 24 C 6.522305 7.602219 7.965655 7.355228 6.286813 25 C 7.824275 8.813545 9.054539 8.386423 7.395032 26 C 8.948053 9.972119 10.306053 9.706557 8.708556 27 C 10.170826 11.131177 11.372683 10.731515 9.789329 28 C 10.405966 11.265310 11.335156 10.603462 9.740458 29 C 9.463352 10.259777 10.215241 9.413758 8.590320 30 C 8.139153 8.994065 9.019241 8.233875 7.342172 31 C 11.764642 12.575349 12.582877 11.833396 11.022353 32 H 4.978347 5.210630 5.469863 5.366297 5.076755 33 H 4.276911 5.418298 6.333630 6.208814 5.230963 34 H 1.083527 2.127498 3.397025 3.848776 3.400527 35 H 3.398664 2.147167 1.088941 2.172926 3.392477 36 H 3.944762 4.863160 4.850807 3.889876 2.679484 37 H 7.269019 8.457549 9.132142 8.758995 7.673563 38 H 8.995108 10.087454 10.560440 10.047008 9.007827 39 H 11.054651 12.038447 12.340173 11.740848 10.788575 40 H 9.878059 10.576875 10.391051 9.527919 8.793532 41 H 7.470046 8.258102 8.169924 7.312013 6.456533 42 H 4.058593 5.018404 5.108671 4.175775 2.920103 43 H 4.451559 5.689589 6.162649 5.481713 4.175045 21 22 23 24 25 21 C 0.000000 22 C 1.385496 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534176 2.225482 1.397202 0.000000 25 C 4.808431 3.604202 2.550018 1.471177 0.000000 26 C 6.028876 4.732439 3.020366 2.508476 1.400831 27 C 7.224631 5.987766 4.404462 3.777275 2.421194 28 C 7.416182 6.330051 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158740 3.789456 2.477885 1.401272 31 C 8.795207 7.743760 6.621245 5.696447 4.225518 32 H 6.596520 7.814841 9.873031 10.022681 11.363852 33 H 4.658947 5.297149 6.655072 7.248931 8.694842 34 H 3.871666 4.586694 6.227140 6.565212 7.933188 35 H 6.002430 7.045558 9.117690 8.853325 9.876865 36 H 1.085043 2.090851 4.465920 3.874062 4.926347 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214333 4.849835 2.716136 2.745960 2.165688 39 H 8.162107 6.879148 5.061071 4.654551 3.405394 40 H 6.947162 6.183498 5.911001 4.625113 3.405616 41 H 4.466818 3.763625 4.059787 2.664935 2.146930 42 H 2.702898 3.910501 6.129694 5.934289 7.125810 43 H 2.781764 3.515349 5.260545 5.426781 6.739642 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400833 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415531 2.789346 2.410036 1.384941 0.000000 31 C 3.716439 2.450370 1.429849 2.452780 3.717765 32 H 12.507009 13.754064 13.966707 12.958666 11.631232 33 H 9.553104 10.903726 11.457978 10.760065 9.390043 34 H 8.942500 10.221639 10.597867 9.768383 8.423465 35 H 11.123488 12.141536 12.048818 10.912857 9.774408 36 H 6.254804 7.323525 7.309468 6.214287 4.917224 37 H 2.889561 4.222731 5.269766 5.304211 4.313774 38 H 1.084925 2.129978 3.385984 3.874034 3.406162 39 H 2.148316 1.084523 2.156578 3.408209 3.873849 40 H 3.873868 3.408187 2.156763 1.084656 2.148148 41 H 3.393848 3.873507 3.397214 2.147732 1.084244 42 H 8.330191 9.478081 9.586092 8.564390 7.279394 43 H 7.750507 8.999305 9.356091 8.542911 7.218631 31 32 33 34 35 31 C 0.000000 32 H 15.324909 0.000000 33 H 12.876808 4.161835 0.000000 34 H 11.984019 5.188001 3.807737 0.000000 35 H 13.251107 6.130492 7.322985 4.266346 0.000000 36 H 8.625417 6.780940 5.437754 4.511489 5.821562 37 H 6.602004 10.716979 7.270442 6.972084 10.037472 38 H 4.578456 12.512334 9.285210 8.859442 11.408398 39 H 2.670362 14.643639 11.625336 11.037500 13.109993 40 H 2.673951 13.296057 11.386274 10.283975 11.029091 41 H 4.597554 10.875823 8.953662 7.868355 8.912647 42 H 10.907870 4.578289 3.834518 4.521747 6.147326 43 H 10.729773 5.130880 2.770785 4.498159 7.246505 36 37 38 39 40 36 H 0.000000 37 H 5.544320 0.000000 38 H 6.612440 2.219634 0.000000 39 H 8.326376 4.667930 2.453913 0.000000 40 H 6.535483 6.329188 4.958635 4.302110 0.000000 41 H 4.103084 4.794027 4.298844 4.958024 2.482136 42 H 2.680808 7.106756 8.503040 10.412385 8.899909 43 H 3.325794 6.093725 7.711553 9.822796 9.072612 41 42 43 41 H 0.000000 42 H 6.535935 0.000000 43 H 6.700807 1.783492 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): 0.3176233 0.0584396 0.0553717 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 2805.3682151348 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000016 0.000010 -0.000007 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2693. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2116 402. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000404 0.000000120 2 9 -0.000000657 -0.000000425 0.000000674 3 9 -0.000000238 0.000000475 0.000000234 4 8 -0.000001547 -0.000000683 0.000000170 5 1 0.000001299 -0.000000032 -0.000000020 6 7 0.000000139 0.000000295 0.000000168 7 7 -0.000001631 0.000000455 -0.000000631 8 7 0.000000256 0.000000509 0.000000376 9 7 0.000000256 0.000000063 0.000000097 10 7 0.000000889 -0.000000134 0.000000586 11 6 -0.000000478 0.000000336 -0.000000686 12 6 -0.000001643 -0.000000132 -0.000001265 13 6 0.000000270 0.000000358 -0.000000368 14 6 0.000000362 0.000000053 0.000000029 15 6 -0.000000824 0.000000795 -0.000000544 16 6 -0.000000350 -0.000000534 0.000000414 17 6 -0.000001121 -0.000000961 -0.000000322 18 6 -0.000001370 -0.000000117 0.000000160 19 6 -0.000000322 0.000000299 0.000000420 20 6 -0.000001444 -0.000000842 -0.000000542 21 6 -0.000000150 0.000000206 0.000000364 22 6 -0.000000147 0.000000208 -0.000000437 23 6 0.000000140 -0.000000080 0.000000413 24 6 0.000001076 -0.000000047 -0.000000494 25 6 0.000000587 -0.000000351 0.000000394 26 6 0.000000921 -0.000000328 0.000000436 27 6 0.000001077 -0.000000649 0.000000240 28 6 0.000000627 0.000000136 0.000000729 29 6 0.000000648 0.000000108 -0.000000243 30 6 0.000000340 0.000000543 0.000000434 31 6 0.000001371 -0.000000348 -0.000000523 32 1 -0.000001013 0.000000402 -0.000000236 33 1 -0.000000049 0.000000616 -0.000000446 34 1 -0.000000215 -0.000000102 0.000000169 35 1 -0.000001013 -0.000000522 0.000000249 36 1 -0.000000149 -0.000000037 -0.000000222 37 1 0.000000909 0.000000165 0.000000022 38 1 0.000001040 0.000000181 0.000000281 39 1 0.000001311 -0.000000054 0.000000096 40 1 0.000000452 -0.000000232 0.000000098 41 1 0.000000208 -0.000000158 0.000000253 42 1 -0.000000601 0.000000231 -0.000000286 43 1 -0.000000247 0.000000740 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001266 RMS 0.000000209 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= -2.46D-11 DEPred=-6.48D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.05D-04 DXMaxT set to 9.99D-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 --- 0.00084 0.00326 0.00408 0.00593 0.01039 Eigenvalues --- 0.01256 0.01499 0.01544 0.01707 0.01795 Eigenvalues --- 0.01821 0.01869 0.01921 0.02030 0.02058 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02158 Eigenvalues --- 0.02178 0.02183 0.02209 0.02216 0.02224 Eigenvalues --- 0.02293 0.02310 0.02367 0.02490 0.02513 Eigenvalues --- 0.02528 0.03178 0.03808 0.04764 0.04826 Eigenvalues --- 0.05550 0.06207 0.06461 0.07217 0.07357 Eigenvalues --- 0.07871 0.08278 0.09479 0.12574 0.12831 Eigenvalues --- 0.15473 0.15686 0.15820 0.15949 0.15984 Eigenvalues --- 0.16000 0.16003 0.16006 0.16041 0.16114 Eigenvalues --- 0.16380 0.16456 0.19095 0.20894 0.22035 Eigenvalues --- 0.22560 0.22936 0.23229 0.23619 0.23859 Eigenvalues --- 0.23895 0.24186 0.24360 0.24874 0.25022 Eigenvalues --- 0.25037 0.25078 0.25446 0.25871 0.26191 Eigenvalues --- 0.27508 0.28258 0.31943 0.33282 0.34248 Eigenvalues --- 0.34345 0.34698 0.34954 0.35213 0.35329 Eigenvalues --- 0.35369 0.35413 0.35462 0.35535 0.35747 Eigenvalues --- 0.35841 0.35899 0.36553 0.36667 0.39840 Eigenvalues --- 0.40417 0.40800 0.41400 0.41824 0.42465 Eigenvalues --- 0.43605 0.44264 0.44611 0.45529 0.46248 Eigenvalues --- 0.46398 0.46709 0.46747 0.48100 0.49051 Eigenvalues --- 0.49313 0.50844 0.51630 0.52416 0.52472 Eigenvalues --- 0.53777 0.54348 0.55235 0.56944 0.59720 Eigenvalues --- 0.61240 0.65902 1.27105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.76563294D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.43448117D-04 Quartic linear search produced a step of -0.41594. Iteration 1 RMS(Cart)= 0.00002946 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 3.34923 0.00000 0.00000 0.00000 0.00000 3.34923 R2 3.19818 0.00000 -0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 -0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 -0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 0.00000 -0.00000 0.00000 -0.00000 2.52896 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 -0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64222 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 -0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 -0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 -0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 0.00000 -0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 0.00000 1.78452 A5 1.91569 -0.00000 -0.00000 0.00000 -0.00000 1.91569 A6 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A7 2.25714 0.00000 0.00000 0.00000 0.00000 2.25714 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87682 0.00000 -0.00000 0.00000 0.00000 1.87682 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91998 -0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 0.00000 -0.00000 1.91425 A21 1.83798 0.00000 -0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 -0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95716 A24 1.92993 -0.00000 0.00000 -0.00000 0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 0.00000 1.95132 A26 1.84158 0.00000 -0.00000 -0.00000 -0.00001 1.84158 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 -0.00000 0.00000 -0.00000 2.11984 A29 2.06903 0.00000 -0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 -0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A35 2.12266 -0.00000 -0.00000 0.00000 -0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 -0.00000 0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 -0.00000 0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 0.00000 2.23080 A44 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 -0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 -0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 -0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 0.00000 -0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19002 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 0.00000 2.07857 A58 2.10636 -0.00000 -0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 0.00000 2.09590 A67 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A71 2.07581 0.00000 -0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00001 -0.00450 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00189 -0.00000 -0.00000 -0.00000 -0.00001 -0.00190 D4 3.13083 -0.00000 -0.00000 -0.00000 -0.00000 3.13083 D5 -2.88042 0.00000 -0.00000 0.00001 0.00001 -2.88041 D6 -0.78544 -0.00000 -0.00000 0.00001 0.00001 -0.78543 D7 1.27682 0.00000 -0.00001 0.00001 0.00000 1.27682 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13739 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 -0.00001 -0.00001 -0.00001 -0.00576 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00472 -0.00000 -0.00001 -0.00001 -0.00001 -0.00474 D13 -3.10433 -0.00000 -0.00000 -0.00000 -0.00001 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00696 0.00000 0.00001 0.00001 0.00002 0.00698 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10196 0.00000 0.00001 0.00001 0.00001 3.10198 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78384 -0.00000 -0.00001 0.00000 -0.00001 1.78384 D21 -0.33048 0.00000 -0.00001 0.00000 -0.00001 -0.33049 D22 -2.40930 -0.00000 -0.00001 0.00000 -0.00001 -2.40930 D23 -1.30666 0.00000 -0.00001 0.00001 -0.00000 -1.30666 D24 2.86220 0.00000 -0.00001 0.00001 -0.00000 2.86219 D25 0.78338 0.00000 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-2.18383 D44 1.02251 0.00000 0.00000 0.00001 0.00001 1.02252 D45 0.09682 0.00000 -0.00000 -0.00001 -0.00001 0.09681 D46 -3.02885 0.00000 -0.00000 -0.00000 -0.00001 -3.02886 D47 -1.96294 -0.00000 -0.00001 -0.00001 -0.00001 -1.96295 D48 1.19457 -0.00000 -0.00000 -0.00001 -0.00001 1.19456 D49 2.22133 0.00000 -0.00001 -0.00001 -0.00001 2.22132 D50 -0.90434 0.00000 -0.00000 -0.00000 -0.00001 -0.90435 D51 -3.10329 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04307 D55 0.06338 -0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12423 -0.00000 0.00000 -0.00000 -0.00000 -3.12423 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08128 -0.00000 0.00000 -0.00000 -0.00000 0.08128 D59 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D60 -0.06658 0.00000 -0.00000 0.00000 -0.00000 -0.06658 D61 0.07163 0.00000 -0.00000 0.00001 0.00000 0.07163 D62 -3.13711 0.00000 -0.00001 0.00001 0.00000 -3.13711 D63 -3.10932 -0.00000 0.00000 -0.00000 0.00000 -3.10932 D64 0.10553 -0.00000 0.00000 -0.00000 0.00000 0.10553 D65 0.10027 -0.00000 0.00000 -0.00000 0.00000 0.10028 D66 -2.96806 -0.00000 0.00001 -0.00000 0.00000 -2.96806 D67 -0.04295 -0.00000 -0.00000 -0.00000 -0.00000 -0.04295 D68 3.02185 0.00000 -0.00000 0.00000 -0.00000 3.02185 D69 3.04713 0.00000 -0.00000 0.00000 0.00000 3.04713 D70 -0.04732 0.00000 -0.00000 0.00000 0.00000 -0.04732 D71 0.08385 0.00000 0.00000 0.00001 0.00001 0.08386 D72 -3.11393 0.00000 0.00000 0.00000 0.00001 -3.11392 D73 -3.07339 0.00000 0.00000 0.00001 0.00001 -3.07338 D74 0.01202 0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 0.00000 -3.12379 D78 0.00610 -0.00000 -0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00001 -0.00001 -3.06671 D80 0.07445 -0.00000 0.00000 -0.00001 -0.00001 0.07445 D81 0.08717 0.00000 0.00000 -0.00001 -0.00001 0.08716 D82 -3.05486 0.00000 0.00000 -0.00001 -0.00001 -3.05487 D83 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 0.00000 -0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 -0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D92 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 -0.00000 0.00000 0.00000 3.13363 D94 -0.00555 0.00000 -0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.442704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191727 5.345736 7.723919 2 9 0 -0.335902 7.412547 1.483887 3 9 0 2.977775 10.159935 4.812894 4 8 0 2.744300 5.924436 5.047892 5 1 0 1.795666 5.745310 5.010054 6 7 0 5.130055 6.101421 1.596921 7 7 0 4.904421 8.157192 2.514127 8 7 0 4.749724 7.198062 3.451796 9 7 0 1.894013 7.714955 8.751447 10 7 0 -0.118813 9.171760 15.934249 11 6 0 5.130422 7.448901 1.423876 12 6 0 4.882327 5.982332 2.886108 13 6 0 4.434303 7.540889 4.813504 14 6 0 2.940674 7.315759 5.143663 15 6 0 2.029526 8.098624 4.136111 16 6 0 1.210865 7.396426 3.246481 17 6 0 0.444852 8.101598 2.330116 18 6 0 0.410453 9.499371 2.324982 19 6 0 1.256427 10.162271 3.182644 20 6 0 2.068661 9.490674 4.049221 21 6 0 2.590339 7.835837 6.478412 22 6 0 2.218657 7.113589 7.600824 23 6 0 1.744028 5.493607 9.349321 24 6 0 1.636486 6.833507 9.730472 25 6 0 1.262297 7.312782 11.070114 26 6 0 1.072006 6.430100 12.141090 27 6 0 0.716505 6.904121 13.393320 28 6 0 0.546400 8.280100 13.593516 29 6 0 0.737105 9.171745 12.529709 30 6 0 1.092048 8.687490 11.281682 31 6 0 0.179486 8.772733 14.884699 32 1 0 5.308326 7.923491 0.468520 33 1 0 4.790199 5.064134 3.447864 34 1 0 1.201951 6.313920 3.200320 35 1 0 -0.324879 10.004660 1.700672 36 1 0 2.608106 8.912794 6.609434 37 1 0 1.571459 4.612064 9.951376 38 1 0 1.206215 5.361716 12.008410 39 1 0 0.571480 6.216474 14.219333 40 1 0 0.605314 10.236668 12.687979 41 1 0 1.241814 9.368532 10.451419 42 1 0 4.693453 8.588129 4.956384 43 1 0 5.024732 6.919609 5.492236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042629 0.000000 3 F 5.680532 5.441589 0.000000 4 O 2.793090 4.940066 4.248433 0.000000 5 H 2.771567 4.444898 4.574403 0.966139 0.000000 6 N 6.837026 5.622145 5.607703 4.199089 4.784813 7 N 6.511906 5.392298 3.606560 4.008901 4.659526 8 N 5.312767 5.457313 3.710133 2.862057 3.642130 9 N 2.599548 7.607983 4.760742 4.200627 4.229326 10 N 9.348079 14.558672 11.586625 11.715601 11.607921 11 C 7.262904 5.466774 4.844486 4.599028 5.184929 12 C 5.572163 5.589423 4.979176 3.041023 3.754304 13 C 4.279996 5.818735 2.996811 2.350312 3.197678 14 C 3.331611 4.913174 2.863586 1.408372 1.948128 15 C 4.525159 3.619426 2.367745 2.463603 2.521220 16 C 5.021441 2.345099 3.634914 2.786263 2.485632 17 C 6.303924 1.341817 4.100810 4.172985 3.815607 18 C 7.040891 2.370511 3.635546 5.063718 4.818859 19 C 6.685580 3.603092 2.370815 4.863349 4.810380 20 C 5.540674 4.084296 1.362937 3.764556 3.876271 21 C 2.812611 5.804080 2.885392 2.392392 2.675421 22 C 1.772338 6.635667 4.198695 2.864934 2.960270 23 C 1.692405 8.359037 6.623890 4.437167 4.346868 24 C 2.558908 8.498927 6.086604 4.896960 4.846839 25 C 3.991258 9.719051 7.085333 6.355391 6.282180 26 C 4.684125 10.794600 8.440739 7.305185 7.200298 27 C 6.061926 11.966648 9.451845 8.643951 8.531505 28 C 6.765336 12.172684 9.302939 9.132776 9.036683 29 C 6.312678 11.236384 8.096071 8.399490 8.331040 30 C 5.003428 9.983052 6.897048 7.016020 6.963104 31 C 8.189640 13.479522 10.544952 10.557170 10.453992 32 H 8.306553 5.757547 5.413570 5.616146 6.140748 33 H 5.011586 5.970691 5.578115 2.736039 3.445528 34 H 4.730749 2.553060 4.532745 2.438045 1.987700 35 H 8.019874 2.601186 4.540657 6.105077 5.795755 36 H 3.760233 6.098291 2.218011 3.374498 3.640196 37 H 2.425814 9.120258 7.691592 5.209801 5.074562 38 H 4.396402 10.832803 8.828181 7.150606 7.033603 39 H 6.750837 12.823632 10.479611 9.429834 9.302228 40 H 7.147015 11.592810 8.225048 9.030035 8.974395 41 H 4.952219 9.312986 5.952549 6.581592 6.560711 42 H 4.942772 6.223716 2.331247 3.301943 4.059762 43 H 3.934896 6.711650 3.892460 2.527485 3.469632 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016402 6.939906 6.042232 0.000000 10 N 15.573586 14.365302 13.542887 7.600421 0.000000 11 C 1.358546 1.319621 2.078535 8.014888 15.526546 12 C 1.318163 2.206552 1.347436 6.806924 14.333103 13 C 3.592011 2.426514 1.439191 4.689432 12.126895 14 C 4.341358 3.388034 2.479704 3.777693 11.368463 15 C 4.477677 3.301407 2.945977 4.633238 12.040060 16 C 4.445013 3.841545 3.550355 5.556330 12.880191 17 C 5.146786 4.463710 4.539434 6.594168 13.657797 18 C 5.860954 4.693929 5.039346 6.832609 13.623495 19 C 5.831811 4.216055 4.589347 6.116163 12.863742 20 C 5.183912 3.489445 3.577861 5.029375 12.088865 21 C 5.769515 4.601500 3.772281 2.380372 9.926583 22 C 6.748894 5.846103 4.860851 1.338270 8.896393 23 C 8.481410 7.987655 6.835216 2.305284 7.769187 24 C 8.882321 8.031636 7.017615 1.342297 6.858233 25 C 10.303802 9.337184 8.379384 2.436601 5.387307 26 C 11.302889 10.504697 9.466743 3.717019 4.829369 27 C 12.620569 11.724575 10.732528 4.857052 3.506603 28 C 13.025929 11.906314 11.031465 5.057774 2.591640 29 C 12.175827 10.895308 10.119538 4.211406 3.510482 30 C 10.806843 9.575251 8.769499 2.826846 4.831882 31 C 14.429452 13.256506 12.412814 6.455639 1.161792 32 H 2.150583 2.098157 3.120611 8.961468 16.437785 33 H 2.148827 3.232942 2.134315 6.598692 14.031422 34 H 4.248064 4.192469 3.664920 5.766876 13.117340 35 H 6.708378 5.605393 6.057641 7.738194 14.259414 36 H 6.276092 4.755579 4.183003 2.555967 9.718813 37 H 9.202103 8.887589 7.683313 3.342425 7.709904 38 H 11.150909 10.565643 9.441624 4.076593 5.628885 39 H 13.420847 12.631414 11.591424 5.821711 3.485851 40 H 12.672219 11.238942 10.569596 4.849337 3.492372 41 H 10.207574 8.825114 8.124721 2.459590 5.652562 42 H 4.202419 2.488942 2.049204 4.796019 12.000502 43 H 3.981708 3.227261 2.077633 4.588729 11.855964 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518865 0.000000 14 C 4.318511 3.262606 1.546163 0.000000 15 C 4.170602 3.765591 2.559860 1.567874 0.000000 16 C 4.322912 3.950844 3.587058 2.568666 1.398116 17 C 4.816830 4.948899 4.732582 3.842228 2.402669 18 C 5.224416 5.716825 5.120523 4.372087 2.804225 19 C 5.046135 5.541388 4.430603 3.845116 2.401129 20 C 4.520581 4.645214 3.159439 2.586207 1.395308 21 C 5.670103 4.646863 2.501823 1.474710 2.422796 22 C 6.837068 5.532037 3.586200 2.569012 3.606979 23 C 8.837619 7.201451 5.657083 4.737062 5.834824 24 C 9.032488 7.622683 5.701294 4.792941 5.749076 25 C 10.393788 9.047247 7.018464 6.159527 7.020440 26 C 11.505102 10.018670 8.138330 7.296595 8.232891 27 C 12.768987 11.340426 9.372339 8.554134 9.425856 28 C 13.030897 11.778310 9.630724 8.835299 9.574711 29 C 12.066854 10.970610 8.710270 7.928057 8.560048 30 C 10.724687 9.600508 7.370393 6.555482 7.230823 31 C 14.403404 13.185949 11.002267 10.229111 10.927452 32 H 1.081476 3.129585 4.448503 5.275612 4.922645 33 H 3.146330 1.080345 2.850605 3.371393 4.159703 34 H 4.458343 3.708618 3.815222 2.793460 2.178475 35 H 6.030657 6.685759 6.197556 5.454192 3.886844 36 H 5.949376 5.255744 2.905595 2.193081 2.667387 37 H 9.666029 7.921963 6.570512 5.683205 6.795824 38 H 11.479900 9.854712 8.181444 7.345160 8.375057 39 H 13.639156 12.127664 10.254029 9.444009 10.360490 40 H 12.455050 11.509513 9.161646 8.420352 8.929393 41 H 10.015128 9.052823 6.731890 5.939046 6.489704 42 H 3.737298 3.333451 1.088248 2.173990 2.830012 43 H 4.104007 2.773206 1.093285 2.149823 3.492909 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766956 2.373148 1.375024 0.000000 20 C 2.401266 2.742555 2.392223 1.364450 0.000000 21 C 3.541384 4.677831 4.976970 4.248965 2.985231 22 C 4.478387 5.648266 6.065977 5.453501 4.276321 23 C 6.414798 7.599916 8.195481 7.749973 6.646277 24 C 6.522282 7.602191 7.965631 7.355214 6.286806 25 C 7.824249 8.813513 9.054510 8.386407 7.395024 26 C 8.948024 9.972083 10.306021 9.706538 8.708547 27 C 10.170796 11.131138 11.372647 10.731494 9.789319 28 C 10.405937 11.265272 11.335121 10.603441 9.740448 29 C 9.463326 10.259743 10.215210 9.413739 8.590311 30 C 8.139129 8.994035 9.019213 8.233859 7.342164 31 C 11.764611 12.575309 12.582840 11.833373 11.022342 32 H 4.978359 5.210628 5.469827 5.366236 5.076703 33 H 4.276888 5.418264 6.333590 6.208775 5.230932 34 H 1.083527 2.127498 3.397026 3.848777 3.400527 35 H 3.398664 2.147168 1.088941 2.172926 3.392476 36 H 3.944756 4.863154 4.850802 3.889874 2.679485 37 H 7.268997 8.457523 9.132119 8.758983 7.673557 38 H 8.995080 10.087418 10.560407 10.046990 9.007819 39 H 11.054618 12.038406 12.340136 11.740826 10.788565 40 H 9.878034 10.576843 10.391020 9.527900 8.793522 41 H 7.470026 8.258077 8.169900 7.311999 6.456526 42 H 4.058613 5.018426 5.108691 4.175790 2.920114 43 H 4.451556 5.689587 6.162649 5.481715 4.175048 21 22 23 24 25 21 C 0.000000 22 C 1.385496 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808431 3.604202 2.550018 1.471178 0.000000 26 C 6.028877 4.732439 3.020365 2.508477 1.400832 27 C 7.224632 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330051 5.216517 4.266618 2.795670 29 C 6.468178 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743759 6.621244 5.696447 4.225517 32 H 6.596509 7.814842 9.873053 10.022685 11.363851 33 H 4.658963 5.297185 6.655133 7.248982 8.694895 34 H 3.871658 4.586677 6.227116 6.565186 7.933160 35 H 6.002423 7.045542 9.117664 8.853296 9.876830 36 H 1.085043 2.090852 4.465921 3.874062 4.926348 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214334 4.849836 2.716135 2.745961 2.165688 39 H 8.162107 6.879148 5.061070 4.654551 3.405393 40 H 6.947161 6.183498 5.911001 4.625114 3.405616 41 H 4.466817 3.763625 4.059788 2.664936 2.146930 42 H 2.702888 3.910492 6.129687 5.934279 7.125801 43 H 2.781778 3.515371 5.260571 5.426810 6.739676 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400833 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415531 2.789346 2.410036 1.384941 0.000000 31 C 3.716438 2.450370 1.429849 2.452779 3.717764 32 H 12.507019 13.754068 13.966697 12.958645 11.631215 33 H 9.553167 10.903789 11.458033 10.760109 9.390086 34 H 8.942469 10.221607 10.597836 9.768355 8.423439 35 H 11.123448 12.141492 12.048774 10.912818 9.774373 36 H 6.254806 7.323526 7.309469 6.214287 4.917225 37 H 2.889560 4.222730 5.269765 5.304210 4.313774 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408209 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330185 9.478074 9.586083 8.564377 7.279381 43 H 7.750544 8.999344 9.356128 8.542945 7.218663 31 32 33 34 35 31 C 0.000000 32 H 15.324896 0.000000 33 H 12.876862 4.161835 0.000000 34 H 11.983986 5.188041 3.807724 0.000000 35 H 13.251060 6.130454 7.322943 4.266346 0.000000 36 H 8.625418 6.780909 5.437759 4.511482 5.821556 37 H 6.602002 10.717009 7.270510 6.972059 10.037445 38 H 4.578455 12.512356 9.285280 8.859411 11.408358 39 H 2.670362 14.643650 11.625404 11.037466 13.109946 40 H 2.673951 13.296025 11.386312 10.283949 11.029052 41 H 4.597553 10.875795 8.953694 7.868334 8.912618 42 H 10.907860 4.578289 3.834518 4.521766 6.147346 43 H 10.729811 5.130879 2.770785 4.498154 7.246505 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326377 4.667928 2.453912 0.000000 40 H 6.535483 6.329187 4.958635 4.302111 0.000000 41 H 4.103084 4.794027 4.298844 4.958024 2.482135 42 H 2.680793 7.106749 8.503037 10.412380 8.899895 43 H 3.325808 6.093750 7.711591 9.822835 9.072644 41 42 43 41 H 0.000000 42 H 6.535920 0.000000 43 H 6.700835 1.783491 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): 0.3176240 0.0584396 0.0553718 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 2805.3692308849 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000028 -0.000018 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2295 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2001 755. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000000479 -0.000000118 -0.000000067 2 9 -0.000000762 -0.000000493 0.000000504 3 9 -0.000000586 0.000000165 -0.000000034 4 8 -0.000000696 -0.000000337 -0.000000010 5 1 0.000000618 -0.000000057 0.000000032 6 7 -0.000001095 0.000000226 -0.000000372 7 7 -0.000000235 0.000000310 -0.000000288 8 7 -0.000000940 0.000000337 -0.000000218 9 7 0.000000215 -0.000000024 0.000000002 10 7 0.000000998 -0.000000160 0.000000421 11 6 -0.000000640 0.000000382 -0.000000487 12 6 0.000000298 0.000000234 -0.000000571 13 6 -0.000000337 0.000000427 -0.000000516 14 6 -0.000000129 0.000000283 0.000000301 15 6 -0.000000726 0.000000505 -0.000000369 16 6 -0.000000302 -0.000000291 0.000000333 17 6 -0.000000940 -0.000000509 -0.000000019 18 6 -0.000001185 -0.000000379 0.000000194 19 6 -0.000000660 -0.000000056 0.000000243 20 6 -0.000000989 -0.000000479 -0.000000043 21 6 -0.000000072 -0.000000126 0.000000179 22 6 0.000000310 0.000000215 -0.000000276 23 6 0.000000677 -0.000000073 0.000000298 24 6 0.000000598 0.000000052 -0.000000122 25 6 0.000000603 -0.000000181 0.000000280 26 6 0.000000950 -0.000000170 0.000000230 27 6 0.000001046 -0.000000306 0.000000279 28 6 0.000000772 -0.000000021 0.000000412 29 6 0.000000603 -0.000000004 -0.000000000 30 6 0.000000423 0.000000137 0.000000229 31 6 0.000001108 -0.000000225 0.000000015 32 1 -0.000001032 0.000000385 -0.000000398 33 1 -0.000000056 0.000000469 -0.000000342 34 1 -0.000000287 -0.000000145 0.000000133 35 1 -0.000001029 -0.000000519 0.000000237 36 1 -0.000000253 -0.000000022 -0.000000196 37 1 0.000000920 -0.000000020 0.000000152 38 1 0.000001083 0.000000018 0.000000218 39 1 0.000001293 -0.000000082 0.000000209 40 1 0.000000430 -0.000000181 0.000000153 41 1 0.000000224 -0.000000114 0.000000146 42 1 -0.000000538 0.000000285 -0.000000547 43 1 -0.000000162 0.000000659 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000101 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= -1.46D-11 DEPred=-3.44D-11 R= 4.23D-01 Trust test= 4.23D-01 RLast= 9.59D-05 DXMaxT set to 9.99D-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 --- 0.00086 0.00326 0.00440 0.00546 0.01021 Eigenvalues --- 0.01245 0.01490 0.01545 0.01726 0.01796 Eigenvalues --- 0.01822 0.01873 0.01884 0.02030 0.02071 Eigenvalues --- 0.02075 0.02079 0.02137 0.02143 0.02176 Eigenvalues --- 0.02180 0.02183 0.02209 0.02216 0.02222 Eigenvalues --- 0.02293 0.02299 0.02364 0.02488 0.02512 Eigenvalues --- 0.02529 0.03307 0.03660 0.04793 0.04838 Eigenvalues --- 0.05555 0.06248 0.06447 0.07216 0.07349 Eigenvalues --- 0.07864 0.08270 0.09443 0.12599 0.12846 Eigenvalues --- 0.15428 0.15693 0.15820 0.15953 0.15985 Eigenvalues --- 0.16001 0.16004 0.16006 0.16027 0.16114 Eigenvalues --- 0.16378 0.16485 0.19128 0.20886 0.22037 Eigenvalues --- 0.22528 0.22935 0.23232 0.23626 0.23857 Eigenvalues --- 0.23891 0.24204 0.24356 0.24858 0.24989 Eigenvalues --- 0.25033 0.25083 0.25331 0.25871 0.26301 Eigenvalues --- 0.27303 0.28155 0.31986 0.33304 0.34285 Eigenvalues --- 0.34330 0.34716 0.34954 0.35217 0.35325 Eigenvalues --- 0.35369 0.35406 0.35457 0.35537 0.35753 Eigenvalues --- 0.35816 0.35897 0.36445 0.36685 0.39902 Eigenvalues --- 0.40324 0.40748 0.41329 0.41811 0.42465 Eigenvalues --- 0.43618 0.44166 0.44593 0.45517 0.46064 Eigenvalues --- 0.46378 0.46690 0.46745 0.47807 0.48974 Eigenvalues --- 0.49202 0.50878 0.51654 0.52391 0.52454 Eigenvalues --- 0.53776 0.54355 0.55180 0.56964 0.59633 Eigenvalues --- 0.60648 0.66074 1.27058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.24541531D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.55132448D-04 Quartic linear search produced a step of -0.36976. Iteration 1 RMS(Cart)= 0.00002607 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 3.34923 0.00000 -0.00000 0.00000 0.00000 3.34923 R2 3.19818 0.00000 -0.00000 0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 0.00000 2.53567 R4 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 -0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 0.00000 -0.00000 2.55154 R10 2.49372 0.00000 -0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 -0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 -0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 -0.00000 0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 -0.00000 0.00000 -0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 -0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 -0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 0.00000 1.55437 A2 1.89941 0.00000 -0.00000 0.00000 -0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 0.00000 -0.00000 1.78670 A4 1.78452 0.00000 -0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25714 0.00000 -0.00000 0.00000 0.00000 2.25714 A8 1.95903 0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 -0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 0.00000 1.95959 A16 1.87682 -0.00000 -0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 -0.00000 -0.00000 0.00000 0.00000 1.91099 A18 1.91998 0.00000 -0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 0.00000 1.91425 A21 1.83798 0.00000 -0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 -0.00000 0.00000 0.00000 1.94824 A23 1.95716 -0.00000 -0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 -0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 -0.00000 -0.00000 -0.00000 1.95132 A26 1.84158 0.00000 0.00000 0.00000 0.00001 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 -0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 -0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09062 0.00000 -0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 -0.00000 0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 -0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 -0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 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1.27682 0.00000 -0.00000 0.00001 0.00001 1.27683 D8 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 -0.00000 -0.00000 -0.00000 3.13740 D10 -0.00576 0.00000 0.00000 0.00000 0.00001 -0.00575 D11 3.13525 0.00000 -0.00000 0.00000 0.00000 3.13525 D12 -0.00474 0.00000 0.00000 0.00000 0.00001 -0.00473 D13 -3.10434 0.00000 0.00000 -0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 -0.00000 -0.00000 -0.00000 -3.13353 D16 0.00698 -0.00000 -0.00001 -0.00000 -0.00001 0.00697 D17 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D18 3.10198 -0.00000 -0.00000 0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78384 0.00000 0.00000 0.00001 0.00001 1.78385 D21 -0.33049 0.00000 0.00000 0.00001 0.00001 -0.33047 D22 -2.40930 0.00000 0.00000 0.00001 0.00001 -2.40929 D23 -1.30666 0.00000 0.00000 0.00001 0.00001 -1.30666 D24 2.86219 -0.00000 0.00000 0.00001 0.00001 2.86221 D25 0.78338 0.00000 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-2.18383 -0.00000 -0.00000 -0.00001 -0.00001 -2.18384 D44 1.02252 -0.00000 -0.00000 -0.00000 -0.00001 1.02252 D45 0.09681 -0.00000 0.00000 0.00001 0.00001 0.09683 D46 -3.02886 -0.00000 0.00000 0.00000 0.00001 -3.02885 D47 -1.96295 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19456 0.00000 0.00000 0.00001 0.00001 1.19457 D49 2.22132 0.00000 0.00000 0.00001 0.00002 2.22134 D50 -0.90435 0.00000 0.00000 0.00001 0.00001 -0.90434 D51 -3.10328 0.00000 -0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 -0.00000 -0.00000 -0.00000 -0.02458 D54 3.04307 -0.00000 0.00000 -0.00000 -0.00000 3.04307 D55 0.06337 -0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12423 -0.00000 0.00000 -0.00000 -0.00000 -3.12423 D57 -3.01431 -0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08128 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 -0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 -0.00000 0.00001 0.00001 -3.13711 D63 -3.10932 -0.00000 -0.00000 -0.00000 -0.00000 -3.10933 D64 0.10553 -0.00000 -0.00000 -0.00001 -0.00001 0.10552 D65 0.10028 -0.00000 -0.00000 -0.00000 -0.00001 0.10027 D66 -2.96806 -0.00000 -0.00000 -0.00001 -0.00001 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02185 0.00000 0.00000 0.00001 0.00001 3.02186 D69 3.04713 0.00000 -0.00000 0.00000 0.00000 3.04713 D70 -0.04732 0.00000 -0.00000 0.00000 0.00000 -0.04731 D71 0.08386 -0.00000 -0.00000 -0.00000 -0.00001 0.08385 D72 -3.11392 -0.00000 -0.00000 -0.00000 -0.00001 -3.11393 D73 -3.07338 0.00000 -0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 -0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 -0.00000 0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 -0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 0.00000 0.00000 -0.00002 -0.00002 -3.06673 D80 0.07445 -0.00000 0.00000 -0.00002 -0.00002 0.07443 D81 0.08716 -0.00000 0.00000 -0.00002 -0.00002 0.08714 D82 -3.05487 -0.00000 0.00000 -0.00002 -0.00002 -3.05488 D83 -3.13876 -0.00000 -0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 -0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 -0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 -0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 -0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 -0.00000 0.00000 0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.982202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191729 5.345744 7.723915 2 9 0 -0.335879 7.412545 1.483843 3 9 0 2.977736 10.159952 4.812899 4 8 0 2.744283 5.924451 5.047889 5 1 0 1.795650 5.745322 5.010044 6 7 0 5.130066 6.101389 1.596958 7 7 0 4.904434 8.157175 2.514131 8 7 0 4.749720 7.198060 3.451812 9 7 0 1.893999 7.714960 8.751447 10 7 0 -0.118788 9.171740 15.934265 11 6 0 5.130442 7.448866 1.423892 12 6 0 4.882328 5.982321 2.886144 13 6 0 4.434283 7.540910 4.813510 14 6 0 2.940651 7.315775 5.143660 15 6 0 2.029511 8.098636 4.136098 16 6 0 1.210867 7.396433 3.246456 17 6 0 0.444861 8.101601 2.330082 18 6 0 0.410456 9.499374 2.324945 19 6 0 1.256414 10.162279 3.182620 20 6 0 2.068638 9.490686 4.049210 21 6 0 2.590311 7.835850 6.478408 22 6 0 2.218643 7.113598 7.600822 23 6 0 1.744041 5.493610 9.349321 24 6 0 1.636487 6.833509 9.730473 25 6 0 1.262303 7.312780 11.070118 26 6 0 1.072007 6.430093 12.141090 27 6 0 0.716511 6.904109 13.393322 28 6 0 0.546415 8.280089 13.593526 29 6 0 0.737124 9.171739 12.529724 30 6 0 1.092063 8.687487 11.281694 31 6 0 0.179507 8.772717 14.884712 32 1 0 5.308358 7.923442 0.468532 33 1 0 4.790191 5.064132 3.447913 34 1 0 1.201962 6.313927 3.200293 35 1 0 -0.324865 10.004659 1.700620 36 1 0 2.608067 8.912807 6.609430 37 1 0 1.571486 4.612065 9.951377 38 1 0 1.206207 5.361708 12.008404 39 1 0 0.571482 6.216459 14.219333 40 1 0 0.605341 10.236662 12.687999 41 1 0 1.241832 9.368532 10.451434 42 1 0 4.693422 8.588155 4.956372 43 1 0 5.024711 6.919648 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042653 0.000000 3 F 5.680530 5.441590 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771577 4.444900 4.574402 0.966139 0.000000 6 N 6.836990 5.622142 5.607739 4.199072 4.784796 7 N 6.511894 5.392295 3.606607 4.008895 4.659523 8 N 5.312745 5.457309 3.710161 2.862048 3.642123 9 N 2.599548 7.608014 4.760739 4.200624 4.229332 10 N 9.348079 14.558729 11.586622 11.715598 11.607929 11 C 7.262881 5.466770 4.844532 4.599016 5.184919 12 C 5.572125 5.589425 4.979203 3.041008 3.754291 13 C 4.279984 5.818729 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463603 2.521221 16 C 5.021459 2.345099 3.634915 2.786262 2.485635 17 C 6.303946 1.341817 4.100810 4.172985 3.815610 18 C 7.040912 2.370511 3.635547 5.063718 4.818861 19 C 6.685595 3.603092 2.370815 4.863349 4.810380 20 C 5.540681 4.084296 1.362937 3.764557 3.876270 21 C 2.812611 5.804090 2.885390 2.392391 2.675423 22 C 1.772339 6.635690 4.198692 2.864931 2.960276 23 C 1.692405 8.359074 6.623887 4.437163 4.346878 24 C 2.558908 8.498965 6.086601 4.896956 4.846848 25 C 3.991258 9.719095 7.085330 6.355388 6.282188 26 C 4.684125 10.794641 8.440737 7.305181 7.200305 27 C 6.061926 11.966693 9.451842 8.643948 8.531512 28 C 6.765336 12.172736 9.302936 9.132774 9.036692 29 C 6.312678 11.236440 8.096067 8.399488 8.331050 30 C 5.003429 9.983104 6.897045 7.016018 6.963114 31 C 8.189640 13.479577 10.544948 10.557167 10.454000 32 H 8.306533 5.757542 5.413622 5.616134 6.140738 33 H 5.011536 5.970695 5.578132 2.736021 3.445511 34 H 4.730768 2.553060 4.532745 2.438044 1.987706 35 H 8.019901 2.601186 4.540657 6.105078 5.795759 36 H 3.760233 6.098299 2.218006 3.374498 3.640195 37 H 2.425814 9.120299 7.691590 5.209798 5.074573 38 H 4.396402 10.832836 8.828179 7.150602 7.033608 39 H 6.750837 12.823674 10.479609 9.429830 9.302234 40 H 7.147016 11.592870 8.225044 9.030034 8.974406 41 H 4.952221 9.313041 5.952544 6.581591 6.560723 42 H 4.942771 6.223695 2.331246 3.301944 4.059761 43 H 3.934875 6.711652 3.892455 2.527495 3.469641 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939913 6.042224 0.000000 10 N 15.573565 14.365309 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014888 15.526546 12 C 1.318163 2.206552 1.347437 6.806903 14.333074 13 C 3.592011 2.426514 1.439191 4.689423 12.126882 14 C 4.341356 3.388041 2.479705 3.777692 11.368463 15 C 4.477686 3.301422 2.945984 4.633251 12.040078 16 C 4.445010 3.841544 3.550352 5.556352 12.880225 17 C 5.146792 4.463715 4.539435 6.594196 13.657844 18 C 5.860971 4.693945 5.039353 6.832639 13.623547 19 C 5.831838 4.216084 4.589362 6.116185 12.863779 20 C 5.183938 3.489478 3.577879 5.029387 12.088883 21 C 5.769512 4.601512 3.772282 2.380372 9.926583 22 C 6.748877 5.846106 4.860840 1.338271 8.896393 23 C 8.481374 7.987645 6.835193 2.305284 7.769187 24 C 8.882295 8.031635 7.017599 1.342297 6.858233 25 C 10.303778 9.337186 8.379370 2.436601 5.387306 26 C 11.302859 10.504697 9.466726 3.717019 4.829369 27 C 12.620541 11.724576 10.732512 4.857053 3.506603 28 C 13.025907 11.906319 11.031452 5.057774 2.591640 29 C 12.175811 10.895316 10.119527 4.211405 3.510483 30 C 10.806826 9.575258 8.769487 2.826846 4.831882 31 C 14.429430 13.256512 12.412800 6.455639 1.161792 32 H 2.150583 2.098157 3.120611 8.961473 16.437794 33 H 2.148826 3.232942 2.134315 6.598658 14.031375 34 H 4.248043 4.192455 3.664906 5.766898 13.117374 35 H 6.708393 5.605404 6.057646 7.738232 14.259483 36 H 6.276100 4.755603 4.183012 2.555967 9.718813 37 H 9.202060 8.887574 7.683286 3.342425 7.709904 38 H 11.150875 10.565639 9.441607 4.076594 5.628885 39 H 13.420815 12.631413 11.591407 5.821712 3.485851 40 H 12.672207 11.238953 10.569586 4.849336 3.492372 41 H 10.207563 8.825124 8.124712 2.459589 5.652562 42 H 4.202419 2.488938 2.049204 4.796022 12.000503 43 H 3.981712 3.227258 2.077634 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085784 0.000000 13 C 3.461592 2.518866 0.000000 14 C 4.318514 3.262604 1.546163 0.000000 15 C 4.170616 3.765599 2.559858 1.567874 0.000000 16 C 4.322910 3.950843 3.587052 2.568665 1.398116 17 C 4.816836 4.948906 4.732576 3.842228 2.402669 18 C 5.224437 5.716838 5.120519 4.372087 2.804225 19 C 5.046169 5.541407 4.430601 3.845116 2.401129 20 C 4.520615 4.645234 3.159439 2.586207 1.395308 21 C 5.670110 4.646856 2.501821 1.474710 2.422802 22 C 6.837063 5.532015 3.586191 2.569011 3.606990 23 C 8.837599 7.201412 5.657068 4.737060 5.834838 24 C 9.032478 7.622653 5.701281 4.792940 5.749090 25 C 10.393782 9.047217 7.018451 6.159527 7.020457 26 C 11.505091 10.018636 8.138320 7.296595 8.232906 27 C 12.768978 11.340393 9.372328 8.554134 9.425872 28 C 13.030895 11.778281 9.630710 8.835299 9.574729 29 C 12.066856 10.970585 8.710255 7.928056 8.560068 30 C 10.724688 9.600484 7.370378 6.555481 7.230843 31 C 14.403403 13.185920 11.002254 10.229111 10.927470 32 H 1.081476 3.129585 4.448503 5.275616 4.922660 33 H 3.146329 1.080344 2.850606 3.371386 4.159707 34 H 4.458323 3.708605 3.815214 2.793459 2.178475 35 H 6.030673 6.685770 6.197550 5.454193 3.886845 36 H 5.949395 5.255746 2.905597 2.193082 2.667391 37 H 9.666002 7.921918 6.570496 5.683203 6.795839 38 H 11.479884 9.854676 8.181436 7.345160 8.375070 39 H 13.639144 12.127628 10.254019 9.444008 10.360504 40 H 12.455057 11.509492 9.161630 8.420351 8.929414 41 H 10.015134 9.052803 6.731874 5.939046 6.489726 42 H 3.737296 3.333452 1.088248 2.173990 2.830000 43 H 4.104006 2.773210 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373148 1.375025 0.000000 20 C 2.401265 2.742555 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976980 4.248973 2.985235 22 C 4.478404 5.648287 6.065998 5.453517 4.276329 23 C 6.414824 7.599947 8.195513 7.749996 6.646288 24 C 6.522308 7.602224 7.965665 7.355239 6.286819 25 C 7.824278 8.813551 9.054551 8.386436 7.395039 26 C 8.948050 9.972118 10.306058 9.706565 8.708560 27 C 10.170824 11.131176 11.372688 10.731524 9.789334 28 C 10.405969 11.265316 11.335169 10.603476 9.740466 29 C 9.463361 10.259791 10.215261 9.413776 8.590330 30 C 8.139163 8.994081 9.019262 8.233894 7.342183 31 C 11.764645 12.575355 12.582890 11.833409 11.022360 32 H 4.978357 5.210635 5.469851 5.366276 5.076741 33 H 4.276888 5.418270 6.333601 6.208788 5.230945 34 H 1.083527 2.127498 3.397026 3.848777 3.400527 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863161 4.850811 3.889881 2.679488 37 H 7.269024 8.457558 9.132154 8.759007 7.673570 38 H 8.995101 10.087446 10.560438 10.047012 9.007830 39 H 11.054644 12.038442 12.340174 11.740854 10.788579 40 H 9.878071 10.576894 10.391076 9.527941 8.793543 41 H 7.470062 8.258125 8.169952 7.312038 6.456547 42 H 4.058596 5.018407 5.108671 4.175774 2.920102 43 H 4.451557 5.689588 6.162646 5.481710 4.175044 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416182 6.330051 5.216517 4.266618 2.795670 29 C 6.468177 5.543006 4.965629 3.756591 2.421154 30 C 5.103095 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596520 7.814842 9.873037 10.022682 11.363851 33 H 4.658947 5.297152 6.655080 7.248937 8.694850 34 H 3.871666 4.586694 6.227143 6.565213 7.933189 35 H 6.002436 7.045569 9.117705 8.853340 9.876883 36 H 1.085043 2.090852 4.465921 3.874062 4.926348 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849837 2.716134 2.745962 2.165688 39 H 8.162108 6.879148 5.061069 4.654552 3.405393 40 H 6.947159 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129686 5.934279 7.125802 43 H 2.781765 3.515347 5.260541 5.426778 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507013 13.754065 13.966702 12.958657 11.631225 33 H 9.553118 10.903740 11.457987 10.760068 9.390046 34 H 8.942495 10.221635 10.597868 9.768389 8.423473 35 H 11.123497 12.141547 12.048837 10.912885 9.774436 36 H 6.254807 7.323527 7.309469 6.214286 4.917223 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330189 9.478078 9.586083 8.564375 7.279378 43 H 7.750514 8.999312 9.356091 8.542904 7.218623 31 32 33 34 35 31 C 0.000000 32 H 15.324903 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984019 5.188020 3.807714 0.000000 35 H 13.251127 6.130474 7.322952 4.266347 0.000000 36 H 8.625417 6.780933 5.437752 4.511488 5.821567 37 H 6.602002 10.716986 7.270451 6.972088 10.037490 38 H 4.578455 12.512345 9.285229 8.859432 11.408399 39 H 2.670362 14.643644 11.625353 11.037492 13.109998 40 H 2.673951 13.296043 11.386273 10.283986 11.029125 41 H 4.597553 10.875811 8.953659 7.868369 8.912684 42 H 10.907861 4.578286 3.834520 4.521749 6.147325 43 H 10.729773 5.130878 2.770793 4.498157 7.246501 36 37 38 39 40 36 H 0.000000 37 H 5.544320 0.000000 38 H 6.612445 2.219629 0.000000 39 H 8.326379 4.667926 2.453911 0.000000 40 H 6.535480 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958024 2.482135 42 H 2.680803 7.106746 8.503045 10.412385 8.899890 43 H 3.325796 6.093720 7.711568 9.822806 9.072600 41 42 43 41 H 0.000000 42 H 6.535913 0.000000 43 H 6.700791 1.783491 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): 0.3176237 0.0584395 0.0553717 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 2805.3682260210 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000001 0.000001 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2326 1475. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 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 0.000000551 -0.000000091 0.000000126 2 9 -0.000000681 -0.000000436 0.000000499 3 9 -0.000000566 0.000000130 -0.000000044 4 8 -0.000000388 -0.000000115 0.000000011 5 1 0.000000364 -0.000000040 0.000000096 6 7 -0.000000502 0.000000235 -0.000000352 7 7 -0.000000818 0.000000264 -0.000000450 8 7 -0.000000371 0.000000319 -0.000000207 9 7 0.000000289 -0.000000014 0.000000021 10 7 0.000001017 -0.000000140 0.000000410 11 6 -0.000000678 0.000000579 -0.000000463 12 6 -0.000000501 0.000000342 -0.000000527 13 6 -0.000000313 0.000000240 -0.000000470 14 6 0.000000071 0.000000103 0.000000077 15 6 -0.000000514 0.000000171 -0.000000095 16 6 -0.000000550 -0.000000250 0.000000101 17 6 -0.000000912 -0.000000517 -0.000000019 18 6 -0.000001028 -0.000000340 0.000000218 19 6 -0.000000875 -0.000000177 0.000000102 20 6 -0.000000845 -0.000000201 -0.000000070 21 6 -0.000000093 -0.000000064 -0.000000255 22 6 0.000000070 0.000000089 0.000000065 23 6 0.000000580 0.000000126 0.000000105 24 6 0.000000567 -0.000000218 0.000000126 25 6 0.000000633 -0.000000120 0.000000173 26 6 0.000000989 -0.000000123 0.000000083 27 6 0.000001033 -0.000000134 0.000000327 28 6 0.000000822 -0.000000113 0.000000328 29 6 0.000000552 -0.000000026 0.000000146 30 6 0.000000471 -0.000000097 0.000000134 31 6 0.000001049 -0.000000240 0.000000075 32 1 -0.000001007 0.000000378 -0.000000451 33 1 -0.000000102 0.000000395 -0.000000300 34 1 -0.000000339 -0.000000185 0.000000220 35 1 -0.000001121 -0.000000548 0.000000349 36 1 -0.000000226 0.000000156 -0.000000137 37 1 0.000000925 0.000000049 0.000000070 38 1 0.000001092 0.000000032 0.000000218 39 1 0.000001289 -0.000000074 0.000000223 40 1 0.000000421 -0.000000166 0.000000165 41 1 0.000000225 -0.000000082 0.000000104 42 1 -0.000000490 0.000000367 -0.000000399 43 1 -0.000000091 0.000000539 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000060 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= -2.27D-11 DEPred=-2.98D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 8.83D-05 DXMaxT set to 9.99D-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 --- 0.00088 0.00328 0.00434 0.00571 0.01001 Eigenvalues --- 0.01241 0.01490 0.01547 0.01714 0.01796 Eigenvalues --- 0.01822 0.01865 0.01885 0.02030 0.02068 Eigenvalues --- 0.02074 0.02075 0.02137 0.02143 0.02173 Eigenvalues --- 0.02179 0.02184 0.02209 0.02216 0.02227 Eigenvalues --- 0.02296 0.02308 0.02366 0.02490 0.02509 Eigenvalues --- 0.02529 0.03271 0.03792 0.04742 0.04819 Eigenvalues --- 0.05552 0.06248 0.06454 0.07272 0.07354 Eigenvalues --- 0.07852 0.08265 0.09448 0.12591 0.12845 Eigenvalues --- 0.15495 0.15672 0.15823 0.15948 0.15986 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16120 Eigenvalues --- 0.16360 0.16534 0.19074 0.20840 0.22037 Eigenvalues --- 0.22555 0.22929 0.23232 0.23621 0.23854 Eigenvalues --- 0.23904 0.24215 0.24378 0.24853 0.24951 Eigenvalues --- 0.25035 0.25090 0.25299 0.25871 0.26367 Eigenvalues --- 0.27221 0.28197 0.32016 0.33316 0.34242 Eigenvalues --- 0.34313 0.34710 0.34954 0.35216 0.35325 Eigenvalues --- 0.35369 0.35404 0.35455 0.35537 0.35747 Eigenvalues --- 0.35820 0.35897 0.36345 0.36678 0.39934 Eigenvalues --- 0.40236 0.40715 0.41311 0.41810 0.42466 Eigenvalues --- 0.43592 0.43997 0.44588 0.45507 0.45876 Eigenvalues --- 0.46407 0.46693 0.46756 0.47657 0.48960 Eigenvalues --- 0.49289 0.50962 0.51653 0.52394 0.52444 Eigenvalues --- 0.53835 0.54361 0.55113 0.56939 0.58816 Eigenvalues --- 0.60221 0.66049 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.36510502D-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= 8.83553688D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 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 3.34923 0.00000 0.00000 -0.00000 -0.00000 3.34923 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25714 0.00000 0.00000 0.00000 0.00000 2.25714 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87682 -0.00000 0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 -0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84158 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 0.00001 0.00001 -2.88040 D6 -0.78543 0.00000 0.00000 0.00001 0.00001 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27684 D8 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78385 -0.00000 0.00000 -0.00000 -0.00000 1.78385 D21 -0.33047 0.00000 0.00000 0.00000 0.00000 -0.33047 D22 -2.40929 0.00000 0.00000 0.00000 0.00000 -2.40929 D23 -1.30666 0.00000 0.00000 0.00000 0.00000 -1.30665 D24 2.86221 0.00000 0.00000 0.00000 0.00000 2.86221 D25 0.78339 0.00000 0.00000 0.00000 0.00000 0.78339 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00914 0.00000 0.00000 0.00001 0.00001 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04950 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00001 0.00001 -0.91978 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00001 0.00001 1.16732 D39 -0.05357 0.00000 0.00000 0.00001 0.00001 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 0.00000 0.00000 0.00001 0.00001 1.98646 D42 -1.09038 0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00001 0.00001 -2.18383 D44 1.02252 0.00000 0.00000 0.00001 0.00001 1.02252 D45 0.09683 -0.00000 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0.00000 0.00000 0.00003 0.00003 -3.05485 D83 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.953853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191728 5.345741 7.723915 2 9 0 -0.335903 7.412556 1.483882 3 9 0 2.977768 10.159945 4.812897 4 8 0 2.744296 5.924445 5.047891 5 1 0 1.795662 5.745319 5.010045 6 7 0 5.130052 6.101392 1.596936 7 7 0 4.904433 8.157174 2.514122 8 7 0 4.749723 7.198055 3.451799 9 7 0 1.894015 7.714959 8.751448 10 7 0 -0.118818 9.171747 15.934252 11 6 0 5.130431 7.448871 1.423878 12 6 0 4.882321 5.982318 2.886124 13 6 0 4.434299 7.540900 4.813502 14 6 0 2.940669 7.315767 5.143662 15 6 0 2.029522 8.098634 4.136108 16 6 0 1.210864 7.396436 3.246477 17 6 0 0.444851 8.101608 2.330111 18 6 0 0.410454 9.499381 2.324975 19 6 0 1.256426 10.162281 3.182639 20 6 0 2.068657 9.490684 4.049220 21 6 0 2.590337 7.835844 6.478411 22 6 0 2.218658 7.113595 7.600824 23 6 0 1.744032 5.493610 9.349319 24 6 0 1.636490 6.833509 9.730471 25 6 0 1.262301 7.312781 11.070115 26 6 0 1.072025 6.430098 12.141093 27 6 0 0.716523 6.904115 13.393323 28 6 0 0.546400 8.280093 13.593518 29 6 0 0.737090 9.171740 12.529709 30 6 0 1.092036 8.687487 11.281682 31 6 0 0.179484 8.772723 14.884701 32 1 0 5.308341 7.923451 0.468518 33 1 0 4.790185 5.064127 3.447889 34 1 0 1.201951 6.313930 3.200314 35 1 0 -0.324873 10.004670 1.700661 36 1 0 2.608102 8.912801 6.609434 37 1 0 1.571462 4.612066 9.951372 38 1 0 1.206248 5.361715 12.008413 39 1 0 0.571509 6.216468 14.219338 40 1 0 0.605286 10.236661 12.687978 41 1 0 1.241790 9.368530 10.451417 42 1 0 4.693442 8.588142 4.956367 43 1 0 5.024730 6.919633 5.492244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042631 0.000000 3 F 5.680532 5.441590 0.000000 4 O 2.793087 4.940067 4.248434 0.000000 5 H 2.771574 4.444893 4.574403 0.966139 0.000000 6 N 6.837004 5.622152 5.607725 4.199075 4.784794 7 N 6.511902 5.392307 3.606591 4.008897 4.659521 8 N 5.312757 5.457317 3.710149 2.862050 3.642121 9 N 2.599548 7.607989 4.760741 4.200625 4.229332 10 N 9.348079 14.558676 11.586626 11.715598 11.607925 11 C 7.262892 5.466784 4.844516 4.599020 5.184917 12 C 5.572140 5.589430 4.979191 3.041010 3.754287 13 C 4.279995 5.818734 2.996812 2.350314 3.197678 14 C 3.331610 4.913174 2.863586 1.408372 1.948128 15 C 4.525162 3.619426 2.367745 2.463604 2.521219 16 C 5.021444 2.345099 3.634915 2.786264 2.485629 17 C 6.303928 1.341817 4.100811 4.172986 3.815604 18 C 7.040896 2.370511 3.635547 5.063719 4.818857 19 C 6.685584 3.603092 2.370815 4.863350 4.810379 20 C 5.540676 4.084296 1.362937 3.764557 3.876270 21 C 2.812611 5.804082 2.885392 2.392392 2.675425 22 C 1.772339 6.635671 4.198694 2.864932 2.960276 23 C 1.692405 8.359042 6.623889 4.437164 4.346874 24 C 2.558908 8.498933 6.086603 4.896957 4.846846 25 C 3.991258 9.719057 7.085333 6.355389 6.282186 26 C 4.684124 10.794610 8.440738 7.305182 7.200306 27 C 6.061926 11.966657 9.451844 8.643949 8.531512 28 C 6.765335 12.172688 9.302940 9.132774 9.036688 29 C 6.312678 11.236384 8.096072 8.399488 8.331043 30 C 5.003428 9.983052 6.897049 7.016018 6.963107 31 C 8.189639 13.479526 10.544952 10.557167 10.453996 32 H 8.306543 5.757558 5.413604 5.616138 6.140736 33 H 5.011555 5.970697 5.578123 2.736022 3.445507 34 H 4.730752 2.553060 4.532746 2.438046 1.987697 35 H 8.019881 2.601186 4.540657 6.105079 5.795754 36 H 3.760233 6.098294 2.218009 3.374498 3.640198 37 H 2.425814 9.120262 7.691592 5.209799 5.074568 38 H 4.396402 10.832817 8.828179 7.150603 7.033613 39 H 6.750836 12.823644 10.479610 9.429831 9.302236 40 H 7.147015 11.592807 8.225050 9.030033 8.974397 41 H 4.952220 9.312982 5.952551 6.581591 6.560713 42 H 4.942779 6.223702 2.331241 3.301944 4.059760 43 H 3.934894 6.711656 3.892452 2.527495 3.469641 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016394 6.939914 6.042230 0.000000 10 N 15.573578 14.365316 13.542887 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526553 12 C 1.318163 2.206552 1.347437 6.806911 14.333091 13 C 3.592011 2.426513 1.439190 4.689431 12.126897 14 C 4.341355 3.388040 2.479704 3.777693 11.368463 15 C 4.477683 3.301421 2.945983 4.633242 12.040063 16 C 4.445015 3.841551 3.550357 5.556335 12.880195 17 C 5.146796 4.463722 4.539440 6.594175 13.657802 18 C 5.860970 4.693947 5.039354 6.832618 13.623505 19 C 5.831830 4.216079 4.589358 6.116170 12.863750 20 C 5.183930 3.489470 3.577873 5.029379 12.088869 21 C 5.769513 4.601509 3.772282 2.380372 9.926584 22 C 6.748883 5.846108 4.860846 1.338271 8.896393 23 C 8.481389 7.987654 6.835207 2.305284 7.769186 24 C 8.882306 8.031640 7.017609 1.342297 6.858233 25 C 10.303789 9.337191 8.379380 2.436601 5.387306 26 C 11.302870 10.504699 9.466734 3.717019 4.829369 27 C 12.620552 11.724579 10.732521 4.857052 3.506603 28 C 13.025919 11.906325 11.031464 5.057774 2.591640 29 C 12.175823 10.895324 10.119541 4.211407 3.510483 30 C 10.806838 9.575265 8.769501 2.826847 4.831882 31 C 14.429443 13.256518 12.412813 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961474 16.437798 33 H 2.148826 3.232942 2.134315 6.598670 14.031397 34 H 4.248054 4.192467 3.664916 5.766882 13.117344 35 H 6.708393 5.605408 6.057648 7.738207 14.259430 36 H 6.276096 4.755595 4.183008 2.555967 9.718815 37 H 9.202079 8.887586 7.683302 3.342425 7.709902 38 H 11.150884 10.565639 9.441611 4.076592 5.628885 39 H 13.420826 12.631415 11.591414 5.821711 3.485850 40 H 12.672220 11.238963 10.569602 4.849338 3.492372 41 H 10.207575 8.825134 8.124728 2.459591 5.652562 42 H 4.202419 2.488938 2.049204 4.796028 12.000517 43 H 3.981713 3.227258 2.077635 4.588717 11.855953 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518866 0.000000 14 C 4.318514 3.262603 1.546163 0.000000 15 C 4.170614 3.765596 2.559859 1.567875 0.000000 16 C 4.322918 3.950846 3.587056 2.568666 1.398116 17 C 4.816843 4.948907 4.732580 3.842229 2.402669 18 C 5.224437 5.716836 5.120521 4.372087 2.804225 19 C 5.046162 5.541401 4.430601 3.845117 2.401129 20 C 4.520606 4.645226 3.159438 2.586208 1.395308 21 C 5.670109 4.646857 2.501822 1.474710 2.422799 22 C 6.837067 5.532023 3.586198 2.569011 3.606983 23 C 8.837610 7.201429 5.657081 4.737061 5.834828 24 C 9.032485 7.622666 5.701292 4.792941 5.749079 25 C 10.393788 9.047231 7.018463 6.159527 7.020444 26 C 11.505096 10.018648 8.138327 7.296594 8.232897 27 C 12.768984 11.340406 9.372336 8.554133 9.425861 28 C 13.030902 11.778296 9.630724 8.835299 9.574715 29 C 12.066864 10.970601 8.710273 7.928058 8.560051 30 C 10.724696 9.600500 7.370396 6.555483 7.230826 31 C 14.403410 13.185936 11.002268 10.229111 10.927456 32 H 1.081476 3.129585 4.448502 5.275615 4.922658 33 H 3.146330 1.080344 2.850606 3.371385 4.159703 34 H 4.458337 3.708612 3.815220 2.793460 2.178475 35 H 6.030676 6.685769 6.197553 5.454193 3.886844 36 H 5.949388 5.255743 2.905595 2.193081 2.667389 37 H 9.666016 7.921939 6.570511 5.683204 6.795827 38 H 11.479887 9.854686 8.181437 7.345158 8.375063 39 H 13.639149 12.127641 10.254025 9.444008 10.360495 40 H 12.455066 11.509510 9.161651 8.420353 8.929394 41 H 10.015142 9.052820 6.731897 5.939048 6.489706 42 H 3.737295 3.333452 1.088248 2.173990 2.830002 43 H 4.104007 2.773212 1.093285 2.149823 3.492909 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766957 2.373148 1.375025 0.000000 20 C 2.401266 2.742555 2.392223 1.364450 0.000000 21 C 3.541387 4.677834 4.976974 4.248969 2.985233 22 C 4.478391 5.648272 6.065983 5.453506 4.276324 23 C 6.414803 7.599921 8.195488 7.749980 6.646279 24 C 6.522287 7.602198 7.965639 7.355221 6.286809 25 C 7.824254 8.813520 9.054520 8.386415 7.395028 26 C 8.948032 9.972094 10.306034 9.706548 8.708552 27 C 10.170803 11.131148 11.372660 10.731505 9.789324 28 C 10.405941 11.265278 11.335131 10.603450 9.740453 29 C 9.463328 10.259746 10.215216 9.413745 8.590314 30 C 8.139131 8.994038 9.019219 8.233865 7.342167 31 C 11.764616 12.575315 12.582849 11.833382 11.022346 32 H 4.978365 5.210643 5.469852 5.366268 5.076731 33 H 4.276888 5.418269 6.333597 6.208782 5.230938 34 H 1.083527 2.127498 3.397026 3.848777 3.400527 35 H 3.398664 2.147168 1.088941 2.172926 3.392476 36 H 3.944758 4.863157 4.850806 3.889878 2.679487 37 H 7.269001 8.457528 9.132125 8.758989 7.673560 38 H 8.995090 10.087431 10.560423 10.047001 9.007824 39 H 11.054627 12.038418 12.340150 11.740838 10.788570 40 H 9.878034 10.576843 10.391023 9.527905 8.793525 41 H 7.470025 8.258076 8.169902 7.312003 6.456529 42 H 4.058601 5.018412 5.108675 4.175775 2.920102 43 H 4.451560 5.689591 6.162648 5.481711 4.175044 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534175 2.225481 1.397201 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330051 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596517 7.814844 9.873046 10.022686 11.363855 33 H 4.658950 5.297162 6.655101 7.248954 8.694868 34 H 3.871661 4.586681 6.227121 6.565192 7.933166 35 H 6.002429 7.045551 9.117675 8.853308 9.876845 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214333 4.849835 2.716136 2.745961 2.165688 39 H 8.162107 6.879147 5.061069 4.654551 3.405393 40 H 6.947163 6.183499 5.911000 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910498 6.129696 5.934288 7.125812 43 H 2.781769 3.515361 5.260564 5.426799 6.739664 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507017 13.754069 13.966706 12.958661 11.631229 33 H 9.553134 10.903758 11.458007 10.760089 9.390067 34 H 8.942477 10.221614 10.597841 9.768357 8.423441 35 H 11.123467 12.141511 12.048789 10.912829 9.774383 36 H 6.254806 7.323526 7.309470 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330193 9.478083 9.586096 8.564393 7.279396 43 H 7.750529 8.999329 9.356117 8.542936 7.218655 31 32 33 34 35 31 C 0.000000 32 H 15.324907 0.000000 33 H 12.876836 4.161835 0.000000 34 H 11.983990 5.188035 3.807718 0.000000 35 H 13.251075 6.130477 7.322949 4.266347 0.000000 36 H 8.625419 6.780925 5.437751 4.511484 5.821561 37 H 6.602000 10.716998 7.270476 6.972063 10.037455 38 H 4.578455 12.512347 9.285243 8.859421 11.408379 39 H 2.670362 14.643647 11.625370 11.037474 13.109968 40 H 2.673951 13.296047 11.386296 10.283949 11.029060 41 H 4.597553 10.875815 8.953680 7.868333 8.912623 42 H 10.907874 4.578285 3.834521 4.521756 6.147329 43 H 10.729799 5.130878 2.770795 4.498162 7.246503 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219634 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794025 4.298844 4.958024 2.482135 42 H 2.680798 7.106759 8.503042 10.412387 8.899913 43 H 3.325796 6.093746 7.711574 9.822819 9.072637 41 42 43 41 H 0.000000 42 H 6.535938 0.000000 43 H 6.700830 1.783491 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): 0.3176234 0.0584396 0.0553717 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 2805.3686812590 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000014 0.000008 -0.000003 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. 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 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2001 755. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000515 -0.000000042 -0.000000024 2 9 -0.000000765 -0.000000526 0.000000345 3 9 -0.000000695 0.000000108 -0.000000075 4 8 -0.000000227 -0.000000073 -0.000000073 5 1 0.000000256 -0.000000064 0.000000123 6 7 -0.000000670 0.000000313 -0.000000306 7 7 -0.000000583 0.000000455 -0.000000550 8 7 -0.000000546 0.000000253 -0.000000293 9 7 0.000000280 -0.000000077 -0.000000137 10 7 0.000001054 -0.000000169 0.000000356 11 6 -0.000000732 0.000000420 -0.000000374 12 6 -0.000000180 0.000000204 -0.000000590 13 6 -0.000000444 0.000000293 -0.000000235 14 6 -0.000000217 0.000000233 0.000000117 15 6 -0.000000595 0.000000088 -0.000000127 16 6 -0.000000384 -0.000000128 0.000000239 17 6 -0.000000762 -0.000000345 0.000000184 18 6 -0.000001042 -0.000000453 0.000000201 19 6 -0.000000838 -0.000000144 0.000000158 20 6 -0.000000801 -0.000000347 -0.000000092 21 6 -0.000000110 -0.000000061 -0.000000118 22 6 0.000000151 0.000000272 -0.000000030 23 6 0.000000674 -0.000000021 0.000000121 24 6 0.000000515 0.000000050 0.000000173 25 6 0.000000617 -0.000000072 0.000000193 26 6 0.000000967 -0.000000089 0.000000096 27 6 0.000001021 -0.000000104 0.000000299 28 6 0.000000857 -0.000000114 0.000000254 29 6 0.000000575 -0.000000062 0.000000158 30 6 0.000000470 -0.000000108 0.000000117 31 6 0.000000991 -0.000000182 0.000000207 32 1 -0.000000993 0.000000367 -0.000000441 33 1 -0.000000100 0.000000432 -0.000000315 34 1 -0.000000346 -0.000000187 0.000000188 35 1 -0.000001131 -0.000000512 0.000000297 36 1 -0.000000232 0.000000005 -0.000000108 37 1 0.000000932 -0.000000095 0.000000185 38 1 0.000001092 -0.000000046 0.000000194 39 1 0.000001277 -0.000000102 0.000000255 40 1 0.000000436 -0.000000157 0.000000177 41 1 0.000000245 -0.000000086 0.000000107 42 1 -0.000000449 0.000000371 -0.000000450 43 1 -0.000000085 0.000000505 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000052 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= 1.91D-11 DEPred=-6.95D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 7.24D-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 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00329 0.00432 0.00533 0.00987 Eigenvalues --- 0.01239 0.01498 0.01549 0.01726 0.01797 Eigenvalues --- 0.01823 0.01881 0.01903 0.02030 0.02071 Eigenvalues --- 0.02075 0.02080 0.02137 0.02143 0.02173 Eigenvalues --- 0.02181 0.02183 0.02209 0.02215 0.02217 Eigenvalues --- 0.02296 0.02299 0.02369 0.02489 0.02509 Eigenvalues --- 0.02528 0.03294 0.03779 0.04784 0.04833 Eigenvalues --- 0.05553 0.06248 0.06456 0.07259 0.07340 Eigenvalues --- 0.07857 0.08267 0.09446 0.12683 0.12855 Eigenvalues --- 0.15575 0.15650 0.15828 0.15953 0.15986 Eigenvalues --- 0.16001 0.16005 0.16006 0.16007 0.16135 Eigenvalues --- 0.16336 0.16518 0.19088 0.20939 0.22040 Eigenvalues --- 0.22545 0.22935 0.23270 0.23621 0.23841 Eigenvalues --- 0.23920 0.24225 0.24393 0.24856 0.24931 Eigenvalues --- 0.25036 0.25089 0.25280 0.25871 0.26428 Eigenvalues --- 0.27253 0.28216 0.32055 0.33333 0.34274 Eigenvalues --- 0.34361 0.34733 0.34954 0.35219 0.35321 Eigenvalues --- 0.35370 0.35397 0.35455 0.35540 0.35756 Eigenvalues --- 0.35800 0.35898 0.36404 0.36693 0.39893 Eigenvalues --- 0.40371 0.40749 0.41253 0.41816 0.42467 Eigenvalues --- 0.43599 0.43973 0.44590 0.45508 0.45869 Eigenvalues --- 0.46392 0.46700 0.46775 0.47556 0.48981 Eigenvalues --- 0.49292 0.51078 0.51676 0.52423 0.52468 Eigenvalues --- 0.53946 0.54360 0.55193 0.56940 0.58269 Eigenvalues --- 0.60182 0.66129 1.26975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.25612180D-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= 8.30212428D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004091 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 3.34923 0.00000 0.00000 0.00000 0.00000 3.34923 R2 3.19818 0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25714 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87682 -0.00000 0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84158 0.00000 0.00000 0.00001 0.00001 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 -0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00189 D4 3.13083 0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88040 -0.00000 0.00000 -0.00001 -0.00001 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00001 -0.00001 -0.78544 D7 1.27684 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00001 -0.00001 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00001 -0.00001 -3.00914 D33 -3.04950 0.00000 0.00000 -0.00001 -0.00001 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00001 -0.00001 1.12664 D35 -0.91978 -0.00000 0.00000 -0.00001 -0.00001 -0.91979 D36 -0.96241 -0.00000 0.00000 -0.00001 -0.00001 -0.96242 D37 -3.06944 -0.00000 0.00000 -0.00001 -0.00001 -3.06945 D38 1.16732 -0.00000 0.00000 -0.00001 -0.00001 1.16730 D39 -0.05357 -0.00000 0.00000 -0.00001 -0.00001 -0.05357 D40 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98646 -0.00000 0.00000 -0.00001 -0.00001 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00001 -0.00001 -1.09038 D43 -2.18383 -0.00000 0.00000 -0.00001 -0.00001 -2.18384 D44 1.02252 -0.00000 0.00000 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-3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00001 -0.00001 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02185 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 -0.00001 -0.00001 0.08385 D72 -3.11392 -0.00000 0.00000 -0.00001 -0.00001 -3.11393 D73 -3.07339 0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 -0.00001 -0.00001 -3.12380 D78 0.00610 0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00006 -0.00006 -3.06676 D80 0.07446 -0.00000 0.00000 -0.00006 -0.00006 0.07440 D81 0.08718 -0.00000 0.00000 -0.00007 -0.00007 0.08711 D82 -3.05485 -0.00000 0.00000 -0.00007 -0.00007 -3.05492 D83 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.427061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345745 7.723916 2 9 0 -0.335868 7.412527 1.483826 3 9 0 2.977712 10.159956 4.812899 4 8 0 2.744283 5.924453 5.047891 5 1 0 1.795651 5.745320 5.010043 6 7 0 5.130072 6.101395 1.596965 7 7 0 4.904440 8.157182 2.514136 8 7 0 4.749718 7.198068 3.451816 9 7 0 1.893991 7.714961 8.751447 10 7 0 -0.118771 9.171739 15.934273 11 6 0 5.130453 7.448872 1.423899 12 6 0 4.882327 5.982328 2.886151 13 6 0 4.434275 7.540921 4.813513 14 6 0 2.940644 7.315778 5.143660 15 6 0 2.029503 8.098633 4.136093 16 6 0 1.210869 7.396426 3.246448 17 6 0 0.444864 8.101588 2.330068 18 6 0 0.410453 9.499360 2.324929 19 6 0 1.256401 10.162271 3.182608 20 6 0 2.068623 9.490683 4.049204 21 6 0 2.590300 7.835853 6.478407 22 6 0 2.218636 7.113600 7.600822 23 6 0 1.744045 5.493611 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312779 11.070121 26 6 0 1.071978 6.430089 12.141084 27 6 0 0.716486 6.904105 13.393318 28 6 0 0.546424 8.280088 13.593531 29 6 0 0.737161 9.171740 12.529736 30 6 0 1.092095 8.687489 11.281705 31 6 0 0.179521 8.772716 14.884719 32 1 0 5.308375 7.923447 0.468539 33 1 0 4.790184 5.064141 3.447920 34 1 0 1.201969 6.313919 3.200287 35 1 0 -0.324866 10.004641 1.700597 36 1 0 2.608050 8.912810 6.609428 37 1 0 1.571499 4.612064 9.951380 38 1 0 1.206149 5.361702 12.008391 39 1 0 0.571434 6.216453 14.219322 40 1 0 0.605404 10.236666 12.688018 41 1 0 1.241886 9.368536 10.451451 42 1 0 4.693406 8.588168 4.956371 43 1 0 5.024705 6.919667 5.492268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836986 5.622132 5.607744 4.199070 4.784794 7 N 6.511895 5.392298 3.606618 4.008900 4.659529 8 N 5.312742 5.457304 3.710166 2.862048 3.642123 9 N 2.599548 7.608026 4.760737 4.200624 4.229334 10 N 9.348080 14.558756 11.586619 11.715598 11.607935 11 C 7.262881 5.466770 4.844542 4.599019 5.184923 12 C 5.572119 5.589413 4.979205 3.041004 3.754286 13 C 4.279982 5.818726 2.996818 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521222 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303952 1.341817 4.100811 4.172985 3.815612 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370815 4.863350 4.810381 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804094 2.885388 2.392391 2.675423 22 C 1.772339 6.635698 4.198690 2.864930 2.960277 23 C 1.692405 8.359085 6.623885 4.437162 4.346880 24 C 2.558908 8.498978 6.086599 4.896956 4.846850 25 C 3.991258 9.719112 7.085328 6.355388 6.282191 26 C 4.684125 10.794645 8.440737 7.305180 7.200303 27 C 6.061927 11.966702 9.451841 8.643948 8.531511 28 C 6.765337 12.172758 9.302933 9.132774 9.036696 29 C 6.312679 11.236474 8.096062 8.399489 8.331059 30 C 5.003430 9.983137 6.897040 7.016019 6.963123 31 C 8.189641 13.479602 10.544945 10.557167 10.454005 32 H 8.306534 5.757546 5.413633 5.616139 6.140744 33 H 5.011527 5.970678 5.578132 2.736011 3.445499 34 H 4.730773 2.553061 4.532745 2.438044 1.987708 35 H 8.019909 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098303 2.218004 3.374497 3.640195 37 H 2.425813 9.120312 7.691588 5.209797 5.074575 38 H 4.396403 10.832828 8.828181 7.150602 7.033601 39 H 6.750837 12.823675 10.479609 9.429829 9.302231 40 H 7.147017 11.592915 8.225037 9.030034 8.974418 41 H 4.952222 9.313086 5.952537 6.581592 6.560737 42 H 4.942771 6.223689 2.331246 3.301944 4.059761 43 H 3.934873 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016385 6.939915 6.042222 0.000000 10 N 15.573559 14.365307 13.542868 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014889 15.526544 12 C 1.318163 2.206552 1.347437 6.806899 14.333067 13 C 3.592012 2.426513 1.439191 4.689420 12.126875 14 C 4.341355 3.388046 2.479706 3.777692 11.368462 15 C 4.477684 3.301429 2.945984 4.633256 12.040086 16 C 4.445003 3.841549 3.550349 5.556360 12.880240 17 C 5.146785 4.463720 4.539432 6.594207 13.657866 18 C 5.860965 4.693950 5.039350 6.832650 13.623570 19 C 5.831835 4.216091 4.589361 6.116193 12.863795 20 C 5.183938 3.489486 3.577880 5.029391 12.088891 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748875 5.846108 4.860839 1.338271 8.896393 23 C 8.481369 7.987646 6.835190 2.305284 7.769188 24 C 8.882292 8.031636 7.017597 1.342297 6.858233 25 C 10.303774 9.337187 8.379366 2.436601 5.387307 26 C 11.302859 10.504702 9.466728 3.717021 4.829369 27 C 12.620540 11.724580 10.732513 4.857054 3.506603 28 C 13.025902 11.906318 11.031447 5.057774 2.591640 29 C 12.175802 10.895311 10.119517 4.211405 3.510483 30 C 10.806818 9.575253 8.769477 2.826845 4.831882 31 C 14.429425 13.256510 12.412795 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961476 16.437794 33 H 2.148826 3.232942 2.134315 6.598650 14.031365 34 H 4.248035 4.192459 3.664902 5.766905 13.117389 35 H 6.708384 5.605407 6.057642 7.738246 14.259514 36 H 6.276100 4.755607 4.183013 2.555967 9.718813 37 H 9.202054 8.887573 7.683281 3.342425 7.709906 38 H 11.150879 10.565650 9.441615 4.076596 5.628884 39 H 13.420817 12.631420 11.591411 5.821713 3.485850 40 H 12.672196 11.238944 10.569571 4.849334 3.492372 41 H 10.207552 8.825114 8.124697 2.459586 5.652562 42 H 4.202419 2.488935 2.049203 4.796021 12.000497 43 H 3.981715 3.227255 2.077635 4.588694 11.855912 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518866 0.000000 14 C 4.318518 3.262601 1.546164 0.000000 15 C 4.170620 3.765595 2.559857 1.567875 0.000000 16 C 4.322912 3.950834 3.587049 2.568665 1.398115 17 C 4.816837 4.948896 4.732573 3.842228 2.402669 18 C 5.224438 5.716830 5.120516 4.372087 2.804225 19 C 5.046173 5.541402 4.430599 3.845116 2.401129 20 C 4.520621 4.645231 3.159438 2.586207 1.395307 21 C 5.670113 4.646854 2.501820 1.474710 2.422805 22 C 6.837065 5.532011 3.586189 2.569010 3.606994 23 C 8.837598 7.201406 5.657065 4.737060 5.834843 24 C 9.032478 7.622648 5.701278 4.792940 5.749096 25 C 10.393781 9.047211 7.018447 6.159527 7.020463 26 C 11.505095 10.018635 8.138323 7.296596 8.232909 27 C 12.768981 11.340391 9.372329 8.554134 9.425876 28 C 13.030893 11.778274 9.630705 8.835299 9.574737 29 C 12.066851 10.970574 8.710242 7.928055 8.560079 30 C 10.724683 9.600473 7.370366 6.555480 7.230854 31 C 14.403401 13.185912 11.002247 10.229110 10.927478 32 H 1.081476 3.129585 4.448502 5.275620 4.922666 33 H 3.146329 1.080344 2.850606 3.371380 4.159698 34 H 4.458324 3.708593 3.815211 2.793458 2.178474 35 H 6.030673 6.685760 6.197547 5.454193 3.886845 36 H 5.949398 5.255745 2.905596 2.193082 2.667393 37 H 9.666000 7.921910 6.570492 5.683203 6.795843 38 H 11.479892 9.854681 8.181447 7.345163 8.375069 39 H 13.639148 12.127629 10.254024 9.444010 10.360506 40 H 12.455049 11.509477 9.161612 8.420349 8.929427 41 H 10.015126 9.052788 6.731855 5.939043 6.489741 42 H 3.737294 3.333452 1.088248 2.173990 2.829997 43 H 4.104006 2.773215 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742555 2.392223 1.364450 0.000000 21 C 3.541397 4.677845 4.976985 4.248977 2.985237 22 C 4.478410 5.648295 6.066006 5.453522 4.276332 23 C 6.414831 7.599957 8.195524 7.750003 6.646292 24 C 6.522317 7.602236 7.965677 7.355248 6.286823 25 C 7.824289 8.813566 9.054566 8.386447 7.395045 26 C 8.948053 9.972122 10.306064 9.706570 8.708563 27 C 10.170830 11.131184 11.372698 10.731531 9.789338 28 C 10.405983 11.265335 11.335189 10.603490 9.740473 29 C 9.463381 10.259819 10.215291 9.413797 8.590340 30 C 8.139183 8.994109 9.019291 8.233915 7.342193 31 C 11.764659 12.575376 12.582912 11.833425 11.022367 32 H 4.978362 5.210640 5.469857 5.366283 5.076749 33 H 4.276873 5.418255 6.333588 6.208779 5.230938 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944765 4.863166 4.850816 3.889885 2.679490 37 H 7.269032 8.457569 9.132165 8.759015 7.673574 38 H 8.995097 10.087441 10.560435 10.047011 9.007830 39 H 11.054645 12.038444 12.340178 11.740857 10.788580 40 H 9.878097 10.576931 10.391114 9.527967 8.793555 41 H 7.470090 8.258163 8.169991 7.312065 6.456561 42 H 4.058590 5.018401 5.108665 4.175768 2.920098 43 H 4.451556 5.689586 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795205 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814844 9.873037 10.022683 11.363853 33 H 4.658941 5.297144 6.655070 7.248928 8.694841 34 H 3.871669 4.586699 6.227150 6.565220 7.933199 35 H 6.002442 7.045578 9.117719 8.853355 9.876902 36 H 1.085043 2.090852 4.465921 3.874062 4.926348 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849840 2.716133 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947156 6.183497 5.911004 4.625114 3.405616 41 H 4.466812 3.763624 4.059791 2.664936 2.146930 42 H 2.702893 3.910493 6.129685 5.934278 7.125800 43 H 2.781762 3.515342 5.260536 5.426772 6.739633 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507018 13.754069 13.966703 12.958654 11.631222 33 H 9.553114 10.903735 11.457977 10.760053 9.390032 34 H 8.942497 10.221639 10.597881 9.768409 8.423492 35 H 11.123506 12.141560 12.048863 10.912923 9.774472 36 H 6.254809 7.323529 7.309468 6.214283 4.917220 37 H 2.889558 4.222729 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330195 9.478082 9.586079 8.564361 7.279365 43 H 7.750517 8.999311 9.356079 8.542882 7.218601 31 32 33 34 35 31 C 0.000000 32 H 15.324903 0.000000 33 H 12.876805 4.161834 0.000000 34 H 11.984032 5.188024 3.807697 0.000000 35 H 13.251155 6.130476 7.322938 4.266348 0.000000 36 H 8.625417 6.780938 5.437747 4.511490 5.821573 37 H 6.602004 10.716985 7.270440 6.972096 10.037505 38 H 4.578454 12.512353 9.285231 8.859427 11.408397 39 H 2.670362 14.643650 11.625351 11.037491 13.110004 40 H 2.673952 13.296037 11.386256 10.284011 11.029174 41 H 4.597553 10.875805 8.953641 7.868396 8.912731 42 H 10.907855 4.578283 3.834522 4.521744 6.147318 43 H 10.729760 5.130876 2.770800 4.498157 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544320 0.000000 38 H 6.612450 2.219625 0.000000 39 H 8.326382 4.667925 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103075 4.794032 4.298845 4.958024 2.482135 42 H 2.680802 7.106744 8.503060 10.412394 8.899869 43 H 3.325792 6.093713 7.711582 9.822811 9.072570 41 42 43 41 H 0.000000 42 H 6.535890 0.000000 43 H 6.700759 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3679266381 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000037 -0.000022 0.000010 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3163 3045. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000570 -0.000000061 -0.000000025 2 9 -0.000000707 -0.000000459 0.000000415 3 9 -0.000000666 0.000000097 -0.000000138 4 8 -0.000000157 0.000000037 -0.000000037 5 1 0.000000097 -0.000000096 0.000000081 6 7 -0.000000358 0.000000398 -0.000000342 7 7 -0.000000884 0.000000309 -0.000000510 8 7 -0.000000336 0.000000323 -0.000000185 9 7 0.000000284 -0.000000020 -0.000000164 10 7 0.000001046 -0.000000177 0.000000304 11 6 -0.000000743 0.000000406 -0.000000457 12 6 -0.000000586 0.000000370 -0.000000536 13 6 -0.000000300 0.000000252 -0.000000315 14 6 -0.000000002 0.000000120 0.000000059 15 6 -0.000000484 0.000000028 -0.000000040 16 6 -0.000000543 -0.000000238 0.000000071 17 6 -0.000000833 -0.000000532 0.000000164 18 6 -0.000000914 -0.000000289 0.000000255 19 6 -0.000000896 -0.000000269 0.000000107 20 6 -0.000000814 -0.000000064 -0.000000056 21 6 -0.000000106 -0.000000031 -0.000000226 22 6 0.000000140 0.000000174 0.000000182 23 6 0.000000629 -0.000000003 0.000000094 24 6 0.000000570 -0.000000032 0.000000183 25 6 0.000000655 -0.000000014 0.000000152 26 6 0.000000952 -0.000000100 0.000000167 27 6 0.000001062 -0.000000055 0.000000299 28 6 0.000000863 -0.000000129 0.000000217 29 6 0.000000544 -0.000000114 0.000000169 30 6 0.000000468 -0.000000090 0.000000131 31 6 0.000000984 -0.000000175 0.000000250 32 1 -0.000000994 0.000000370 -0.000000455 33 1 -0.000000132 0.000000345 -0.000000289 34 1 -0.000000351 -0.000000207 0.000000199 35 1 -0.000001166 -0.000000515 0.000000322 36 1 -0.000000257 0.000000075 -0.000000126 37 1 0.000000879 -0.000000080 0.000000157 38 1 0.000001098 -0.000000066 0.000000184 39 1 0.000001286 -0.000000101 0.000000248 40 1 0.000000407 -0.000000144 0.000000172 41 1 0.000000212 -0.000000083 0.000000087 42 1 -0.000000448 0.000000374 -0.000000398 43 1 -0.000000073 0.000000467 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 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= -1.82D-11 DEPred=-1.43D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 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 --- 0.00090 0.00324 0.00432 0.00528 0.00974 Eigenvalues --- 0.01244 0.01495 0.01549 0.01720 0.01797 Eigenvalues --- 0.01824 0.01870 0.01907 0.02030 0.02071 Eigenvalues --- 0.02075 0.02084 0.02137 0.02143 0.02177 Eigenvalues --- 0.02179 0.02186 0.02209 0.02216 0.02230 Eigenvalues --- 0.02295 0.02302 0.02367 0.02489 0.02509 Eigenvalues --- 0.02529 0.03308 0.03831 0.04744 0.04838 Eigenvalues --- 0.05548 0.06228 0.06455 0.07254 0.07329 Eigenvalues --- 0.07852 0.08265 0.09449 0.12585 0.12845 Eigenvalues --- 0.15548 0.15637 0.15823 0.15949 0.15986 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16141 Eigenvalues --- 0.16312 0.16514 0.19058 0.20871 0.22038 Eigenvalues --- 0.22567 0.22928 0.23266 0.23616 0.23830 Eigenvalues --- 0.23918 0.24237 0.24398 0.24836 0.24922 Eigenvalues --- 0.25039 0.25091 0.25265 0.25872 0.26400 Eigenvalues --- 0.27234 0.28238 0.32071 0.33338 0.34220 Eigenvalues --- 0.34331 0.34748 0.34952 0.35224 0.35316 Eigenvalues --- 0.35369 0.35391 0.35456 0.35540 0.35761 Eigenvalues --- 0.35798 0.35899 0.36345 0.36671 0.39873 Eigenvalues --- 0.40299 0.40730 0.41164 0.41828 0.42466 Eigenvalues --- 0.43579 0.43889 0.44590 0.45494 0.45817 Eigenvalues --- 0.46415 0.46695 0.46759 0.47467 0.48982 Eigenvalues --- 0.49324 0.51165 0.51686 0.52436 0.52440 Eigenvalues --- 0.53996 0.54353 0.55167 0.56773 0.57169 Eigenvalues --- 0.60170 0.66031 1.26908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.62316398D-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= 9.03757440D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003692 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 3.34923 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87682 0.00000 0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 -0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 -0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78386 -0.00000 0.00000 -0.00000 -0.00000 1.78386 D21 -0.33046 0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40928 0.00000 0.00000 -0.00000 -0.00000 -2.40928 D23 -1.30665 0.00000 0.00000 0.00000 0.00000 -1.30665 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78340 0.00000 0.00000 0.00000 0.00000 0.78340 D26 0.00990 -0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 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-3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 -0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06676 0.00000 0.00000 0.00006 0.00006 -3.06670 D80 0.07440 0.00000 0.00000 0.00006 0.00006 0.07446 D81 0.08711 0.00000 0.00000 0.00006 0.00006 0.08717 D82 -3.05492 0.00000 0.00000 0.00006 0.00006 -3.05485 D83 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.024166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191723 5.345743 7.723916 2 9 0 -0.335874 7.412556 1.483837 3 9 0 2.977744 10.159950 4.812902 4 8 0 2.744274 5.924449 5.047891 5 1 0 1.795640 5.745324 5.010043 6 7 0 5.130056 6.101389 1.596953 7 7 0 4.904443 8.157172 2.514136 8 7 0 4.749716 7.198054 3.451812 9 7 0 1.894000 7.714960 8.751449 10 7 0 -0.118790 9.171739 15.934267 11 6 0 5.130448 7.448867 1.423895 12 6 0 4.882309 5.982316 2.886138 13 6 0 4.434281 7.540902 4.813511 14 6 0 2.940648 7.315772 5.143661 15 6 0 2.029512 8.098637 4.136097 16 6 0 1.210868 7.396438 3.246454 17 6 0 0.444867 8.101609 2.330077 18 6 0 0.410470 9.499382 2.324940 19 6 0 1.256428 10.162283 3.182616 20 6 0 2.068646 9.490687 4.049210 21 6 0 2.590310 7.835848 6.478409 22 6 0 2.218641 7.113597 7.600823 23 6 0 1.744036 5.493610 9.349322 24 6 0 1.636487 6.833509 9.730474 25 6 0 1.262304 7.312780 11.070120 26 6 0 1.072039 6.430096 12.141100 27 6 0 0.716544 6.904112 13.393332 28 6 0 0.546415 8.280089 13.593528 29 6 0 0.737093 9.171736 12.529718 30 6 0 1.092032 8.687485 11.281688 31 6 0 0.179506 8.772717 14.884714 32 1 0 5.308373 7.923446 0.468538 33 1 0 4.790159 5.064126 3.447902 34 1 0 1.201957 6.313932 3.200292 35 1 0 -0.324846 10.004671 1.700611 36 1 0 2.608070 8.912805 6.609431 37 1 0 1.571475 4.612066 9.951377 38 1 0 1.206267 5.361714 12.008420 39 1 0 0.571539 6.216464 14.219348 40 1 0 0.605284 10.236657 12.687987 41 1 0 1.241777 9.368528 10.451422 42 1 0 4.693423 8.588145 4.956375 43 1 0 5.024707 6.919638 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042659 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771580 4.444901 4.574402 0.966138 0.000000 6 N 6.836993 5.622130 5.607735 4.199075 4.784798 7 N 6.511896 5.392300 3.606607 4.008902 4.659530 8 N 5.312744 5.457303 3.710158 2.862051 3.642124 9 N 2.599549 7.608019 4.760738 4.200623 4.229333 10 N 9.348079 14.558735 11.586623 11.715597 11.607930 11 C 7.262885 5.466771 4.844530 4.599024 5.184926 12 C 5.572125 5.589407 4.979198 3.041007 3.754286 13 C 4.279982 5.818727 2.996817 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521222 16 C 5.021463 2.345099 3.634915 2.786263 2.485635 17 C 6.303951 1.341817 4.100811 4.172985 3.815610 18 C 7.040918 2.370511 3.635547 5.063719 4.818861 19 C 6.685599 3.603092 2.370815 4.863350 4.810381 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885389 2.392391 2.675423 22 C 1.772339 6.635694 4.198691 2.864930 2.960278 23 C 1.692405 8.359081 6.623886 4.437162 4.346880 24 C 2.558908 8.498972 6.086600 4.896955 4.846849 25 C 3.991258 9.719102 7.085329 6.355387 6.282190 26 C 4.684125 10.794660 8.440735 7.305180 7.200311 27 C 6.061926 11.966711 9.451841 8.643947 8.531517 28 C 6.765336 12.172742 9.302936 9.132773 9.036693 29 C 6.312678 11.236434 8.096069 8.399487 8.331046 30 C 5.003429 9.983097 6.897047 7.016017 6.963110 31 C 8.189640 13.479583 10.544949 10.557166 10.454001 32 H 8.306538 5.757549 5.413620 5.616144 6.140747 33 H 5.011534 5.970669 5.578126 2.736013 3.445498 34 H 4.730771 2.553061 4.532745 2.438044 1.987705 35 H 8.019908 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425814 9.120305 7.691589 5.209797 5.074575 38 H 4.396402 10.832866 8.828175 7.150601 7.033619 39 H 6.750837 12.823700 10.479606 9.429830 9.302242 40 H 7.147015 11.592855 8.225048 9.030032 8.974400 41 H 4.952220 9.313022 5.952549 6.581590 6.560715 42 H 4.942768 6.223693 2.331245 3.301944 4.059761 43 H 3.934873 6.711651 3.892455 2.527497 3.469642 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939913 6.042223 0.000000 10 N 15.573567 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014889 15.526547 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689422 12.126883 14 C 4.341356 3.388045 2.479705 3.777692 11.368463 15 C 4.477681 3.301426 2.945981 4.633254 12.040081 16 C 4.445002 3.841550 3.550348 5.556356 12.880228 17 C 5.146780 4.463719 4.539430 6.594201 13.657850 18 C 5.860957 4.693945 5.039346 6.832645 13.623555 19 C 5.831825 4.216082 4.589355 6.116190 12.863786 20 C 5.183930 3.489478 3.577874 5.029389 12.088887 21 C 5.769512 4.601513 3.772281 2.380372 9.926584 22 C 6.748878 5.846107 4.860840 1.338271 8.896394 23 C 8.481377 7.987647 6.835193 2.305284 7.769186 24 C 8.882297 8.031635 7.017599 1.342297 6.858233 25 C 10.303780 9.337186 8.379369 2.436601 5.387306 26 C 11.302857 10.504691 9.466720 3.717019 4.829369 27 C 12.620539 11.724571 10.732507 4.857053 3.506603 28 C 13.025909 11.906319 11.031452 5.057775 2.591640 29 C 12.175816 10.895321 10.119533 4.211407 3.510483 30 C 10.806832 9.575263 8.769493 2.826847 4.831882 31 C 14.429433 13.256512 12.412801 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961475 16.437795 33 H 2.148827 3.232942 2.134315 6.598656 14.031378 34 H 4.248038 4.192463 3.664904 5.766900 13.117376 35 H 6.708376 5.605402 6.057638 7.738240 14.259494 36 H 6.276098 4.755602 4.183010 2.555967 9.718816 37 H 9.202064 8.887576 7.683287 3.342425 7.709902 38 H 11.150869 10.565629 9.441595 4.076592 5.628885 39 H 13.420812 12.631405 11.591399 5.821711 3.485850 40 H 12.672215 11.238962 10.569596 4.849338 3.492372 41 H 10.207572 8.825135 8.124723 2.459591 5.652562 42 H 4.202419 2.488935 2.049203 4.796020 12.000503 43 H 3.981715 3.227256 2.077635 4.588700 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518866 0.000000 14 C 4.318518 3.262600 1.546163 0.000000 15 C 4.170616 3.765589 2.559857 1.567875 0.000000 16 C 4.322913 3.950829 3.587050 2.568665 1.398115 17 C 4.816836 4.948889 4.732574 3.842228 2.402669 18 C 5.224431 5.716821 5.120516 4.372087 2.804225 19 C 5.046162 5.541393 4.430599 3.845116 2.401129 20 C 4.520612 4.645223 3.159438 2.586207 1.395307 21 C 5.670112 4.646854 2.501820 1.474710 2.422804 22 C 6.837065 5.532014 3.586189 2.569010 3.606993 23 C 8.837602 7.201413 5.657066 4.737060 5.834841 24 C 9.032480 7.622653 5.701279 4.792940 5.749093 25 C 10.393783 9.047218 7.018450 6.159527 7.020460 26 C 11.505088 10.018632 8.138311 7.296593 8.232912 27 C 12.768976 11.340390 9.372321 8.554132 9.425878 28 C 13.030896 11.778282 9.630711 8.835299 9.574732 29 C 12.066861 10.970590 8.710262 7.928057 8.560068 30 C 10.724694 9.600489 7.370386 6.555483 7.230842 31 C 14.403404 13.185922 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275620 4.922663 33 H 3.146330 1.080344 2.850606 3.371379 4.159692 34 H 4.458329 3.708592 3.815212 2.793459 2.178474 35 H 6.030666 6.685751 6.197547 5.454193 3.886844 36 H 5.949394 5.255744 2.905597 2.193081 2.667391 37 H 9.666006 7.921920 6.570495 5.683203 6.795841 38 H 11.479876 9.854667 8.181420 7.345157 8.375079 39 H 13.639138 12.127623 10.254008 9.444006 10.360512 40 H 12.455065 11.509501 9.161642 8.420353 8.929411 41 H 10.015143 9.052813 6.731889 5.939048 6.489721 42 H 3.737293 3.333452 1.088248 2.173989 2.829999 43 H 4.104006 2.773216 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248975 2.985236 22 C 4.478407 5.648292 6.066003 5.453520 4.276331 23 C 6.414828 7.599953 8.195520 7.750001 6.646291 24 C 6.522312 7.602231 7.965673 7.355245 6.286821 25 C 7.824283 8.813558 9.054559 8.386443 7.395042 26 C 8.948062 9.972134 10.306075 9.706577 8.708566 27 C 10.170835 11.131191 11.372705 10.731536 9.789340 28 C 10.405973 11.265322 11.335177 10.603483 9.740469 29 C 9.463357 10.259787 10.215260 9.413777 8.590331 30 C 8.139159 8.994076 9.019260 8.233894 7.342183 31 C 11.764648 12.575361 12.582898 11.833416 11.022363 32 H 4.978364 5.210640 5.469850 5.366272 5.076740 33 H 4.276866 5.418247 6.333578 6.208770 5.230931 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850812 3.889882 2.679488 37 H 7.269028 8.457563 9.132160 8.759012 7.673572 38 H 8.995119 10.087471 10.560463 10.047029 9.007838 39 H 11.054659 12.038463 12.340197 11.740869 10.788586 40 H 9.878062 10.576883 10.391067 9.527937 8.793542 41 H 7.470050 8.258110 8.169939 7.312031 6.456544 42 H 4.058594 5.018404 5.108668 4.175770 2.920100 43 H 4.451556 5.689586 6.162644 5.481708 4.175043 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596522 7.814844 9.873041 10.022683 11.363853 33 H 4.658943 5.297149 6.655079 7.248936 8.694850 34 H 3.871667 4.586696 6.227146 6.565215 7.933192 35 H 6.002440 7.045575 9.117714 8.853349 9.876893 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716136 2.745962 2.165688 39 H 8.162106 6.879148 5.061069 4.654552 3.405393 40 H 6.947163 6.183499 5.911001 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702891 3.910491 6.129683 5.934276 7.125799 43 H 2.781765 3.515346 5.260540 5.426777 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507011 13.754063 13.966703 12.958661 11.631230 33 H 9.553113 10.903737 11.457989 10.760074 9.390052 34 H 8.942506 10.221644 10.597870 9.768384 8.423467 35 H 11.123519 12.141569 12.048848 10.912884 9.774434 36 H 6.254806 7.323526 7.309471 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330178 9.478069 9.586083 8.564382 7.279386 43 H 7.750503 8.999302 9.356092 8.542914 7.218634 31 32 33 34 35 31 C 0.000000 32 H 15.324904 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984020 5.188031 3.807692 0.000000 35 H 13.251138 6.130470 7.322928 4.266348 0.000000 36 H 8.625419 6.780932 5.437748 4.511487 5.821570 37 H 6.602000 10.716991 7.270452 6.972090 10.037498 38 H 4.578455 12.512339 9.285220 8.859450 11.408430 39 H 2.670362 14.643640 11.625347 11.037506 13.110027 40 H 2.673951 13.296050 11.386282 10.283975 11.029116 41 H 4.597553 10.875819 8.953668 7.868356 8.912669 42 H 10.907861 4.578283 3.834522 4.521748 6.147321 43 H 10.729774 5.130876 2.770801 4.498157 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219634 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794025 4.298844 4.958024 2.482135 42 H 2.680801 7.106744 8.503026 10.412371 8.899904 43 H 3.325796 6.093719 7.711546 9.822791 9.072618 41 42 43 41 H 0.000000 42 H 6.535931 0.000000 43 H 6.700813 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3682443838 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000042 0.000025 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3318 225. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000453 -0.000000026 0.000000038 2 9 -0.000000759 -0.000000509 0.000000374 3 9 -0.000000696 0.000000077 -0.000000134 4 8 -0.000000063 -0.000000041 -0.000000095 5 1 0.000000108 -0.000000082 0.000000128 6 7 -0.000000737 0.000000301 -0.000000415 7 7 -0.000000536 0.000000384 -0.000000377 8 7 -0.000000647 0.000000270 -0.000000429 9 7 0.000000302 -0.000000079 -0.000000057 10 7 0.000001060 -0.000000173 0.000000332 11 6 -0.000000753 0.000000398 -0.000000404 12 6 -0.000000038 0.000000342 -0.000000384 13 6 -0.000000417 0.000000334 -0.000000366 14 6 -0.000000133 0.000000196 -0.000000034 15 6 -0.000000480 -0.000000035 0.000000043 16 6 -0.000000475 -0.000000210 0.000000148 17 6 -0.000000775 -0.000000367 0.000000161 18 6 -0.000000996 -0.000000366 0.000000239 19 6 -0.000000930 -0.000000182 0.000000080 20 6 -0.000000752 -0.000000132 -0.000000051 21 6 -0.000000144 0.000000031 -0.000000106 22 6 0.000000105 0.000000139 0.000000098 23 6 0.000000714 0.000000017 0.000000120 24 6 0.000000495 -0.000000057 0.000000125 25 6 0.000000623 -0.000000077 0.000000133 26 6 0.000000966 -0.000000099 0.000000149 27 6 0.000001011 -0.000000106 0.000000256 28 6 0.000000853 -0.000000113 0.000000232 29 6 0.000000583 -0.000000084 0.000000185 30 6 0.000000463 -0.000000081 0.000000127 31 6 0.000000986 -0.000000174 0.000000224 32 1 -0.000001000 0.000000374 -0.000000465 33 1 -0.000000101 0.000000381 -0.000000322 34 1 -0.000000348 -0.000000227 0.000000182 35 1 -0.000001138 -0.000000522 0.000000319 36 1 -0.000000241 0.000000061 -0.000000099 37 1 0.000000932 -0.000000017 0.000000138 38 1 0.000001090 -0.000000032 0.000000188 39 1 0.000001279 -0.000000105 0.000000250 40 1 0.000000433 -0.000000144 0.000000174 41 1 0.000000249 -0.000000080 0.000000107 42 1 -0.000000450 0.000000350 -0.000000415 43 1 -0.000000099 0.000000461 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 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= -1.68D-11 DEPred=-1.02D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 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 --- 0.00082 0.00329 0.00432 0.00534 0.00964 Eigenvalues --- 0.01240 0.01490 0.01546 0.01724 0.01797 Eigenvalues --- 0.01823 0.01872 0.01924 0.02029 0.02070 Eigenvalues --- 0.02074 0.02075 0.02137 0.02143 0.02173 Eigenvalues --- 0.02180 0.02183 0.02209 0.02216 0.02218 Eigenvalues --- 0.02298 0.02301 0.02369 0.02490 0.02510 Eigenvalues --- 0.02530 0.03348 0.03805 0.04781 0.04843 Eigenvalues --- 0.05546 0.06223 0.06462 0.07308 0.07337 Eigenvalues --- 0.07859 0.08268 0.09457 0.12615 0.12853 Eigenvalues --- 0.15611 0.15637 0.15833 0.15952 0.15986 Eigenvalues --- 0.15996 0.16002 0.16006 0.16009 0.16148 Eigenvalues --- 0.16293 0.16543 0.19076 0.20909 0.22040 Eigenvalues --- 0.22550 0.22935 0.23292 0.23615 0.23821 Eigenvalues --- 0.23924 0.24247 0.24409 0.24831 0.24912 Eigenvalues --- 0.25040 0.25090 0.25258 0.25872 0.26391 Eigenvalues --- 0.27244 0.28221 0.32085 0.33357 0.34233 Eigenvalues --- 0.34339 0.34761 0.34952 0.35227 0.35318 Eigenvalues --- 0.35370 0.35392 0.35456 0.35541 0.35762 Eigenvalues --- 0.35810 0.35902 0.36340 0.36696 0.39827 Eigenvalues --- 0.40305 0.40766 0.41114 0.41828 0.42469 Eigenvalues --- 0.43556 0.43863 0.44632 0.45492 0.45780 Eigenvalues --- 0.46406 0.46687 0.46756 0.47419 0.48996 Eigenvalues --- 0.49339 0.51161 0.51697 0.52379 0.52444 Eigenvalues --- 0.54061 0.54336 0.55186 0.56422 0.57012 Eigenvalues --- 0.60187 0.66108 1.26889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.75026131D-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= 8.22359323D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004530 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92183 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87682 -0.00000 0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 -0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00189 D4 3.13083 0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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-0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 -0.00001 -0.00001 -3.12380 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00007 -0.00007 -3.06677 D80 0.07446 -0.00000 0.00000 -0.00007 -0.00007 0.07439 D81 0.08717 -0.00000 0.00000 -0.00008 -0.00008 0.08710 D82 -3.05485 -0.00000 0.00000 -0.00008 -0.00008 -3.05493 D83 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.132831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191738 5.345744 7.723917 2 9 0 -0.335877 7.412519 1.483841 3 9 0 2.977715 10.159954 4.812898 4 8 0 2.744292 5.924451 5.047893 5 1 0 1.795661 5.745316 5.010046 6 7 0 5.130068 6.101402 1.596957 7 7 0 4.904440 8.157187 2.514131 8 7 0 4.749719 7.198072 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118781 9.171742 15.934267 11 6 0 5.130449 7.448879 1.423893 12 6 0 4.882326 5.982333 2.886143 13 6 0 4.434281 7.540923 4.813509 14 6 0 2.940651 7.315776 5.143661 15 6 0 2.029506 8.098630 4.136097 16 6 0 1.210868 7.396421 3.246456 17 6 0 0.444858 8.101582 2.330079 18 6 0 0.410445 9.499354 2.324939 19 6 0 1.256397 10.162266 3.182614 20 6 0 2.068624 9.490680 4.049207 21 6 0 2.590309 7.835851 6.478409 22 6 0 2.218645 7.113599 7.600823 23 6 0 1.744048 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312779 11.070120 26 6 0 1.071960 6.430089 12.141080 27 6 0 0.716466 6.904106 13.393313 28 6 0 0.546418 8.280090 13.593528 29 6 0 0.737174 9.171743 12.529737 30 6 0 1.092110 8.687491 11.281706 31 6 0 0.179512 8.772719 14.884715 32 1 0 5.308369 7.923455 0.468533 33 1 0 4.790185 5.064144 3.447911 34 1 0 1.201969 6.313915 3.200296 35 1 0 -0.324877 10.004634 1.700611 36 1 0 2.608060 8.912808 6.609429 37 1 0 1.571501 4.612064 9.951380 38 1 0 1.206119 5.361700 12.008385 39 1 0 0.571399 6.216453 14.219314 40 1 0 0.605428 10.236669 12.688021 41 1 0 1.241914 9.368539 10.451455 42 1 0 4.693410 8.588170 4.956367 43 1 0 5.024715 6.919670 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042652 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836991 5.622133 5.607740 4.199071 4.784794 7 N 6.511899 5.392305 3.606615 4.008902 4.659530 8 N 5.312747 5.457306 3.710162 2.862049 3.642123 9 N 2.599548 7.608017 4.760737 4.200624 4.229333 10 N 9.348081 14.558737 11.586618 11.715598 11.607932 11 C 7.262885 5.466776 4.844537 4.599022 5.184924 12 C 5.572125 5.589412 4.979202 3.041004 3.754284 13 C 4.279987 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485635 17 C 6.303945 1.341817 4.100811 4.172986 3.815611 18 C 7.040912 2.370511 3.635548 5.063719 4.818862 19 C 6.685595 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885389 2.392391 2.675424 22 C 1.772339 6.635691 4.198690 2.864931 2.960276 23 C 1.692405 8.359073 6.623885 4.437163 4.346877 24 C 2.558909 8.498966 6.086599 4.896956 4.846848 25 C 3.991259 9.719098 7.085328 6.355388 6.282189 26 C 4.684125 10.794624 8.440738 7.305181 7.200298 27 C 6.061927 11.966680 9.451842 8.643948 8.531507 28 C 6.765337 12.172741 9.302933 9.132774 9.036694 29 C 6.312680 11.236464 8.096060 8.399489 8.331059 30 C 5.003430 9.983129 6.897039 7.016019 6.963124 31 C 8.189641 13.479584 10.544945 10.557167 10.454003 32 H 8.306538 5.757554 5.413629 5.616141 6.140745 33 H 5.011532 5.970674 5.578128 2.736009 3.445495 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098302 2.218005 3.374497 3.640196 37 H 2.425813 9.120299 7.691588 5.209797 5.074572 38 H 4.396403 10.832803 8.828184 7.150602 7.033595 39 H 6.750837 12.823649 10.479610 9.429830 9.302225 40 H 7.147017 11.592908 8.225035 9.030034 8.974419 41 H 4.952222 9.313084 5.952535 6.581592 6.560740 42 H 4.942775 6.223690 2.331244 3.301944 4.059760 43 H 3.934881 6.711652 3.892452 2.527499 3.469644 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939916 6.042224 0.000000 10 N 15.573564 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526546 12 C 1.318163 2.206552 1.347437 6.806902 14.333073 13 C 3.592012 2.426513 1.439191 4.689423 12.126880 14 C 4.341355 3.388047 2.479705 3.777692 11.368462 15 C 4.477683 3.301431 2.945983 4.633253 12.040080 16 C 4.445003 3.841554 3.550350 5.556354 12.880229 17 C 5.146784 4.463725 4.539432 6.594199 13.657850 18 C 5.860963 4.693953 5.039349 6.832643 13.623554 19 C 5.831831 4.216091 4.589359 6.116188 12.863783 20 C 5.183935 3.489486 3.577878 5.029388 12.088884 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748877 5.846110 4.860841 1.338271 8.896393 23 C 8.481375 7.987650 6.835195 2.305284 7.769188 24 C 8.882296 8.031639 7.017601 1.342297 6.858233 25 C 10.303779 9.337190 8.379371 2.436601 5.387307 26 C 11.302867 10.504709 9.466737 3.717021 4.829369 27 C 12.620548 11.724586 10.732521 4.857054 3.506603 28 C 13.025907 11.906321 11.031452 5.057774 2.591640 29 C 12.175804 10.895310 10.119518 4.211404 3.510483 30 C 10.806819 9.575252 8.769478 2.826844 4.831882 31 C 14.429430 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961477 16.437795 33 H 2.148826 3.232942 2.134314 6.598653 14.031372 34 H 4.248037 4.192465 3.664904 5.766899 13.117378 35 H 6.708382 5.605411 6.057642 7.738237 14.259494 36 H 6.276099 4.755606 4.183011 2.555967 9.718812 37 H 9.202060 8.887578 7.683288 3.342425 7.709907 38 H 11.150891 10.565660 9.441627 4.076597 5.628884 39 H 13.420827 12.631428 11.591422 5.821714 3.485850 40 H 12.672195 11.238940 10.569570 4.849334 3.492373 41 H 10.207549 8.825110 8.124693 2.459585 5.652562 42 H 4.202419 2.488934 2.049203 4.796024 12.000502 43 H 3.981716 3.227255 2.077635 4.588700 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085784 0.000000 13 C 3.461592 2.518866 0.000000 14 C 4.318519 3.262601 1.546163 0.000000 15 C 4.170621 3.765592 2.559857 1.567875 0.000000 16 C 4.322916 3.950833 3.587050 2.568665 1.398115 17 C 4.816841 4.948894 4.732574 3.842228 2.402669 18 C 5.224440 5.716827 5.120516 4.372087 2.804225 19 C 5.046171 5.541398 4.430598 3.845116 2.401129 20 C 4.520619 4.645228 3.159437 2.586207 1.395307 21 C 5.670114 4.646854 2.501821 1.474710 2.422804 22 C 6.837067 5.532014 3.586192 2.569010 3.606991 23 C 8.837603 7.201412 5.657071 4.737060 5.834839 24 C 9.032482 7.622653 5.701283 4.792940 5.749091 25 C 10.393785 9.047217 7.018452 6.159527 7.020458 26 C 11.505102 10.018645 8.138332 7.296597 8.232902 27 C 12.768987 11.340401 9.372338 8.554135 9.425869 28 C 13.030896 11.778280 9.630710 8.835299 9.574731 29 C 12.066851 10.970576 8.710244 7.928054 8.560075 30 C 10.724683 9.600474 7.370367 6.555479 7.230851 31 C 14.403404 13.185918 11.002253 10.229110 10.927472 32 H 1.081476 3.129585 4.448502 5.275621 4.922668 33 H 3.146329 1.080344 2.850607 3.371378 4.159694 34 H 4.458330 3.708594 3.815212 2.793459 2.178474 35 H 6.030675 6.685758 6.197547 5.454193 3.886844 36 H 5.949397 5.255743 2.905595 2.193081 2.667393 37 H 9.666006 7.921918 6.570498 5.683203 6.795839 38 H 11.479902 9.854694 8.181460 7.345165 8.375062 39 H 13.639157 12.127641 10.254035 9.444011 10.360498 40 H 12.455046 11.509477 9.161610 8.420347 8.929424 41 H 10.015122 9.052786 6.731851 5.939042 6.489739 42 H 3.737293 3.333453 1.088248 2.173989 2.829996 43 H 4.104006 2.773216 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248975 2.985236 22 C 4.478405 5.648289 6.066001 5.453518 4.276330 23 C 6.414823 7.599947 8.195514 7.749997 6.646288 24 C 6.522309 7.602226 7.965667 7.355241 6.286819 25 C 7.824280 8.813554 9.054554 8.386439 7.395040 26 C 8.948041 9.972105 10.306047 9.706558 8.708557 27 C 10.170817 11.131166 11.372680 10.731519 9.789331 28 C 10.405972 11.265321 11.335174 10.603480 9.740467 29 C 9.463374 10.259811 10.215281 9.413789 8.590335 30 C 8.139178 8.994101 9.019283 8.233908 7.342189 31 C 11.764648 12.575361 12.582896 11.833414 11.022360 32 H 4.978367 5.210645 5.469859 5.366282 5.076748 33 H 4.276869 5.418251 6.333583 6.208774 5.230934 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944764 4.863165 4.850814 3.889884 2.679490 37 H 7.269024 8.457558 9.132155 8.759008 7.673570 38 H 8.995082 10.087421 10.560416 10.046999 9.007824 39 H 11.054630 12.038423 12.340158 11.740843 10.788573 40 H 9.878093 10.576925 10.391107 9.527962 8.793551 41 H 7.470089 8.258161 8.169988 7.312063 6.456558 42 H 4.058591 5.018401 5.108665 4.175767 2.920097 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732442 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468175 5.543005 4.965631 3.756592 2.421155 30 C 5.103093 4.158740 3.789459 2.477886 1.401273 31 C 8.795205 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814846 9.873042 10.022686 11.363855 33 H 4.658941 5.297146 6.655077 7.248934 8.694847 34 H 3.871667 4.586694 6.227141 6.565212 7.933190 35 H 6.002440 7.045572 9.117707 8.853343 9.876888 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939566 38 H 6.214341 4.849841 2.716133 2.745963 2.165689 39 H 8.162111 6.879150 5.061069 4.654552 3.405393 40 H 6.947155 6.183496 5.911004 4.625114 3.405616 41 H 4.466810 3.763623 4.059791 2.664936 2.146930 42 H 2.702893 3.910496 6.129690 5.934283 7.125805 43 H 2.781763 3.515348 5.260546 5.426781 6.739643 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507024 13.754075 13.966705 12.958653 11.631221 33 H 9.553124 10.903745 11.457984 10.760057 9.390034 34 H 8.942484 10.221626 10.597871 9.768403 8.423487 35 H 11.123485 12.141538 12.048845 10.912911 9.774462 36 H 6.254811 7.323530 7.309468 6.214282 4.917219 37 H 2.889557 4.222729 5.269768 5.304215 4.313779 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330206 9.478092 9.586084 8.564362 7.279365 43 H 7.750532 8.999326 9.356089 8.542886 7.218604 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161834 0.000000 34 H 11.984022 5.188031 3.807694 0.000000 35 H 13.251136 6.130480 7.322933 4.266348 0.000000 36 H 8.625417 6.780936 5.437746 4.511489 5.821572 37 H 6.602005 10.716990 7.270448 6.972086 10.037492 38 H 4.578454 12.512363 9.285245 8.859411 11.408373 39 H 2.670362 14.643657 11.625364 11.037476 13.109979 40 H 2.673952 13.296033 11.386257 10.284007 11.029165 41 H 4.597553 10.875801 8.953639 7.868395 8.912728 42 H 10.907861 4.578282 3.834523 4.521746 6.147318 43 H 10.729770 5.130876 2.770802 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612452 2.219623 0.000000 39 H 8.326383 4.667925 2.453911 0.000000 40 H 6.535474 6.329193 4.958635 4.302111 0.000000 41 H 4.103072 4.794033 4.298845 4.958023 2.482135 42 H 2.680801 7.106750 8.503074 10.412406 8.899867 43 H 3.325791 6.093724 7.711602 9.822830 9.072571 41 42 43 41 H 0.000000 42 H 6.535885 0.000000 43 H 6.700757 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3680590613 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000057 -0.000034 0.000019 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3294 2508. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000553 -0.000000027 0.000000059 2 9 -0.000000721 -0.000000474 0.000000389 3 9 -0.000000684 0.000000113 -0.000000141 4 8 -0.000000067 0.000000037 -0.000000047 5 1 0.000000047 -0.000000086 0.000000082 6 7 -0.000000315 0.000000364 -0.000000353 7 7 -0.000000908 0.000000311 -0.000000490 8 7 -0.000000277 0.000000325 -0.000000266 9 7 0.000000243 -0.000000029 -0.000000034 10 7 0.000001055 -0.000000180 0.000000303 11 6 -0.000000776 0.000000447 -0.000000447 12 6 -0.000000648 0.000000358 -0.000000431 13 6 -0.000000237 0.000000245 -0.000000276 14 6 -0.000000125 0.000000122 -0.000000068 15 6 -0.000000492 -0.000000084 0.000000014 16 6 -0.000000548 -0.000000196 0.000000085 17 6 -0.000000782 -0.000000437 0.000000226 18 6 -0.000000942 -0.000000379 0.000000232 19 6 -0.000000909 -0.000000214 0.000000109 20 6 -0.000000787 -0.000000077 -0.000000088 21 6 -0.000000103 -0.000000032 -0.000000147 22 6 0.000000165 0.000000143 0.000000062 23 6 0.000000618 -0.000000006 0.000000067 24 6 0.000000557 -0.000000019 0.000000131 25 6 0.000000680 -0.000000042 0.000000149 26 6 0.000000944 -0.000000073 0.000000153 27 6 0.000001081 -0.000000054 0.000000268 28 6 0.000000874 -0.000000140 0.000000207 29 6 0.000000529 -0.000000120 0.000000181 30 6 0.000000469 -0.000000115 0.000000125 31 6 0.000000968 -0.000000162 0.000000262 32 1 -0.000000979 0.000000369 -0.000000469 33 1 -0.000000125 0.000000348 -0.000000315 34 1 -0.000000339 -0.000000216 0.000000191 35 1 -0.000001160 -0.000000503 0.000000311 36 1 -0.000000250 0.000000084 -0.000000105 37 1 0.000000908 -0.000000054 0.000000147 38 1 0.000001105 -0.000000053 0.000000187 39 1 0.000001288 -0.000000101 0.000000257 40 1 0.000000407 -0.000000140 0.000000173 41 1 0.000000211 -0.000000077 0.000000083 42 1 -0.000000445 0.000000378 -0.000000393 43 1 -0.000000084 0.000000447 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 30 DE= 2.09D-11 DEPred=-1.13D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 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 --- 0.00092 0.00325 0.00433 0.00510 0.00951 Eigenvalues --- 0.01242 0.01498 0.01546 0.01719 0.01797 Eigenvalues --- 0.01824 0.01877 0.01916 0.02031 0.02072 Eigenvalues --- 0.02075 0.02088 0.02137 0.02143 0.02175 Eigenvalues --- 0.02180 0.02186 0.02209 0.02216 0.02232 Eigenvalues --- 0.02295 0.02305 0.02369 0.02489 0.02511 Eigenvalues --- 0.02531 0.03339 0.03876 0.04738 0.04852 Eigenvalues --- 0.05541 0.06228 0.06456 0.07270 0.07304 Eigenvalues --- 0.07864 0.08264 0.09460 0.12531 0.12835 Eigenvalues --- 0.15576 0.15618 0.15819 0.15950 0.15984 Eigenvalues --- 0.15988 0.16002 0.16006 0.16009 0.16148 Eigenvalues --- 0.16275 0.16507 0.19049 0.20870 0.22039 Eigenvalues --- 0.22570 0.22928 0.23282 0.23609 0.23798 Eigenvalues --- 0.23914 0.24256 0.24403 0.24822 0.24913 Eigenvalues --- 0.25043 0.25090 0.25254 0.25871 0.26310 Eigenvalues --- 0.27256 0.28245 0.32097 0.33363 0.34217 Eigenvalues --- 0.34339 0.34768 0.34951 0.35229 0.35317 Eigenvalues --- 0.35369 0.35387 0.35456 0.35541 0.35767 Eigenvalues --- 0.35810 0.35904 0.36321 0.36698 0.39773 Eigenvalues --- 0.40369 0.40674 0.41062 0.41833 0.42470 Eigenvalues --- 0.43522 0.43815 0.44620 0.45478 0.45747 Eigenvalues --- 0.46398 0.46682 0.46758 0.47350 0.48993 Eigenvalues --- 0.49335 0.51227 0.51700 0.52431 0.52457 Eigenvalues --- 0.54106 0.54290 0.54944 0.55787 0.56992 Eigenvalues --- 0.60188 0.66066 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.59208285D-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= 9.22478807D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005248 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92183 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87682 0.00000 0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 -0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10198 D19 -0.03906 -0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78386 -0.00000 0.00000 0.00000 0.00000 1.78386 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78340 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00914 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12664 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96242 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 0.09682 0.00000 0.00000 0.00001 0.00001 0.09683 D46 -3.02885 0.00000 0.00000 0.00001 0.00001 -3.02885 D47 -1.96294 0.00000 0.00000 0.00001 0.00001 -1.96293 D48 1.19456 0.00000 0.00000 0.00001 0.00001 1.19457 D49 2.22134 0.00000 0.00000 0.00001 0.00001 2.22134 D50 -0.90434 0.00000 0.00000 0.00001 0.00001 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00001 0.00001 0.00610 D79 -3.06677 0.00000 0.00000 0.00008 0.00008 -3.06669 D80 0.07439 0.00000 0.00000 0.00008 0.00008 0.07447 D81 0.08710 0.00000 0.00000 0.00009 0.00009 0.08718 D82 -3.05493 0.00000 0.00000 0.00008 0.00008 -3.05485 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00001 -0.00001 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.635785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191717 5.345743 7.723916 2 9 0 -0.335866 7.412560 1.483824 3 9 0 2.977741 10.159950 4.812904 4 8 0 2.744266 5.924449 5.047890 5 1 0 1.795632 5.745326 5.010041 6 7 0 5.130056 6.101387 1.596957 7 7 0 4.904450 8.157171 2.514142 8 7 0 4.749713 7.198052 3.451816 9 7 0 1.893995 7.714960 8.751449 10 7 0 -0.118781 9.171737 15.934271 11 6 0 5.130455 7.448866 1.423901 12 6 0 4.882303 5.982315 2.886141 13 6 0 4.434276 7.540900 4.813515 14 6 0 2.940642 7.315772 5.143661 15 6 0 2.029510 8.098638 4.136094 16 6 0 1.210869 7.396440 3.246447 17 6 0 0.444872 8.101612 2.330067 18 6 0 0.410477 9.499385 2.324929 19 6 0 1.256432 10.162285 3.182610 20 6 0 2.068646 9.490688 4.049207 21 6 0 2.590303 7.835848 6.478409 22 6 0 2.218634 7.113598 7.600823 23 6 0 1.744033 5.493610 9.349323 24 6 0 1.636484 6.833509 9.730475 25 6 0 1.262304 7.312780 11.070122 26 6 0 1.072053 6.430096 12.141104 27 6 0 0.716559 6.904112 13.393337 28 6 0 0.546420 8.280088 13.593531 29 6 0 0.737084 9.171734 12.529718 30 6 0 1.092021 8.687483 11.281687 31 6 0 0.179513 8.772715 14.884718 32 1 0 5.308387 7.923445 0.468545 33 1 0 4.790146 5.064124 3.447903 34 1 0 1.201958 6.313934 3.200285 35 1 0 -0.324834 10.004674 1.700596 36 1 0 2.608062 8.912805 6.609430 37 1 0 1.571474 4.612066 9.951378 38 1 0 1.206290 5.361715 12.008426 39 1 0 0.571566 6.216464 14.219356 40 1 0 0.605267 10.236654 12.687986 41 1 0 1.241756 9.368526 10.451419 42 1 0 4.693418 8.588144 4.956378 43 1 0 5.024700 6.919636 5.492266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042667 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248435 0.000000 5 H 2.771581 4.444903 4.574402 0.966139 0.000000 6 N 6.836991 5.622123 5.607736 4.199076 4.784799 7 N 6.511895 5.392301 3.606610 4.008905 4.659534 8 N 5.312742 5.457300 3.710160 2.862051 3.642125 9 N 2.599549 7.608028 4.760737 4.200623 4.229334 10 N 9.348079 14.558752 11.586623 11.715597 11.607932 11 C 7.262884 5.466770 4.844533 4.599026 5.184929 12 C 5.572122 5.589399 4.979198 3.041005 3.754285 13 C 4.279978 5.818725 2.996818 2.350315 3.197679 14 C 3.331608 4.913174 2.863586 1.408373 1.948128 15 C 4.525175 3.619426 2.367745 2.463604 2.521222 16 C 5.021468 2.345099 3.634915 2.786263 2.485637 17 C 6.303957 1.341817 4.100811 4.172986 3.815612 18 C 7.040924 2.370511 3.635548 5.063719 4.818863 19 C 6.685603 3.603092 2.370815 4.863349 4.810381 20 C 5.540686 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804095 2.885388 2.392391 2.675423 22 C 1.772339 6.635701 4.198690 2.864930 2.960278 23 C 1.692405 8.359092 6.623885 4.437162 4.346882 24 C 2.558908 8.498983 6.086599 4.896955 4.846851 25 C 3.991258 9.719116 7.085329 6.355387 6.282191 26 C 4.684125 10.794679 8.440733 7.305180 7.200315 27 C 6.061926 11.966730 9.451839 8.643947 8.531520 28 C 6.765336 12.172758 9.302936 9.132772 9.036694 29 C 6.312678 11.236445 8.096069 8.399487 8.331046 30 C 5.003429 9.983107 6.897047 7.016017 6.963110 31 C 8.189639 13.479599 10.544949 10.557166 10.454002 32 H 8.306538 5.757550 5.413624 5.616147 6.140752 33 H 5.011529 5.970658 5.578125 2.736008 3.445493 34 H 4.730777 2.553061 4.532745 2.438044 1.987708 35 H 8.019916 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098302 2.218004 3.374497 3.640194 37 H 2.425814 9.120317 7.691588 5.209797 5.074578 38 H 4.396402 10.832887 8.828173 7.150601 7.033624 39 H 6.750837 12.823722 10.479604 9.429829 9.302246 40 H 7.147015 11.592863 8.225049 9.030032 8.974399 41 H 4.952220 9.313026 5.952550 6.581590 6.560713 42 H 4.942765 6.223691 2.331247 3.301944 4.059761 43 H 3.934868 6.711650 3.892456 2.527497 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939913 6.042221 0.000000 10 N 15.573564 14.365308 13.542871 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014889 15.526546 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689419 12.126879 14 C 4.341356 3.388047 2.479705 3.777692 11.368463 15 C 4.477679 3.301428 2.945980 4.633258 12.040087 16 C 4.444997 3.841552 3.550345 5.556362 12.880238 17 C 5.146775 4.463720 4.539427 6.594209 13.657864 18 C 5.860951 4.693946 5.039343 6.832653 13.623570 19 C 5.831821 4.216084 4.589353 6.116196 12.863797 20 C 5.183929 3.489481 3.577873 5.029393 12.088893 21 C 5.769512 4.601514 3.772281 2.380372 9.926584 22 C 6.748877 5.846107 4.860838 1.338271 8.896394 23 C 8.481374 7.987645 6.835190 2.305284 7.769186 24 C 8.882294 8.031634 7.017596 1.342297 6.858233 25 C 10.303777 9.337184 8.379366 2.436601 5.387306 26 C 11.302852 10.504687 9.466714 3.717019 4.829369 27 C 12.620535 11.724567 10.732501 4.857052 3.506603 28 C 13.025906 11.906317 11.031449 5.057775 2.591640 29 C 12.175816 10.895322 10.119532 4.211407 3.510483 30 C 10.806832 9.575264 8.769493 2.826848 4.831882 31 C 14.429430 13.256510 12.412798 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961475 16.437794 33 H 2.148827 3.232942 2.134315 6.598653 14.031373 34 H 4.248034 4.192464 3.664901 5.766906 13.117385 35 H 6.708369 5.605402 6.057634 7.738250 14.259514 36 H 6.276098 4.755604 4.183011 2.555967 9.718816 37 H 9.202061 8.887574 7.683283 3.342425 7.709901 38 H 11.150862 10.565622 9.441586 4.076592 5.628885 39 H 13.420806 12.631400 11.591391 5.821711 3.485850 40 H 12.672216 11.238964 10.569597 4.849338 3.492372 41 H 10.207574 8.825138 8.124725 2.459592 5.652562 42 H 4.202418 2.488934 2.049203 4.796017 12.000499 43 H 3.981715 3.227255 2.077635 4.588696 11.855920 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518866 0.000000 14 C 4.318519 3.262599 1.546163 0.000000 15 C 4.170618 3.765586 2.559857 1.567875 0.000000 16 C 4.322913 3.950823 3.587049 2.568665 1.398115 17 C 4.816835 4.948882 4.732573 3.842228 2.402669 18 C 5.224430 5.716815 5.120515 4.372087 2.804225 19 C 5.046162 5.541388 4.430598 3.845116 2.401128 20 C 4.520613 4.645221 3.159437 2.586207 1.395307 21 C 5.670113 4.646853 2.501820 1.474710 2.422805 22 C 6.837066 5.532012 3.586187 2.569010 3.606996 23 C 8.837601 7.201409 5.657062 4.737060 5.834845 24 C 9.032479 7.622650 5.701275 4.792939 5.749097 25 C 10.393781 9.047214 7.018446 6.159527 7.020465 26 C 11.505084 10.018626 8.138304 7.296592 8.232918 27 C 12.768972 11.340384 9.372314 8.554132 9.425884 28 C 13.030894 11.778279 9.630706 8.835299 9.574737 29 C 12.066862 10.970589 8.710261 7.928058 8.560072 30 C 10.724695 9.600488 7.370385 6.555483 7.230846 31 C 14.403402 13.185918 11.002250 10.229111 10.927479 32 H 1.081476 3.129585 4.448502 5.275623 4.922666 33 H 3.146330 1.080344 2.850607 3.371376 4.159686 34 H 4.458329 3.708585 3.815211 2.793458 2.178474 35 H 6.030663 6.685744 6.197545 5.454193 3.886844 36 H 5.949395 5.255743 2.905597 2.193081 2.667392 37 H 9.666005 7.921916 6.570491 5.683203 6.795846 38 H 11.479871 9.854659 8.181411 7.345156 8.375085 39 H 13.639133 12.127615 10.254000 9.444006 10.360519 40 H 12.455067 11.509501 9.161642 8.420354 8.929414 41 H 10.015146 9.052814 6.731891 5.939049 6.489723 42 H 3.737292 3.333453 1.088248 2.173989 2.829998 43 H 4.104005 2.773217 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541397 4.677846 4.976986 4.248977 2.985238 22 C 4.478412 5.648298 6.066009 5.453525 4.276334 23 C 6.414835 7.599963 8.195529 7.750008 6.646294 24 C 6.522320 7.602240 7.965682 7.355252 6.286825 25 C 7.824291 8.813569 9.054570 8.386451 7.395047 26 C 8.948073 9.972149 10.306091 9.706588 8.708572 27 C 10.170846 11.131207 11.372721 10.731548 9.789346 28 C 10.405982 11.265335 11.335191 10.603493 9.740475 29 C 9.463364 10.259797 10.215270 9.413785 8.590335 30 C 8.139165 8.994084 9.019269 8.233901 7.342187 31 C 11.764658 12.575375 12.582913 11.833427 11.022369 32 H 4.978366 5.210641 5.469851 5.366273 5.076742 33 H 4.276857 5.418237 6.333570 6.208764 5.230927 34 H 1.083527 2.127498 3.397026 3.848776 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944764 4.863164 4.850815 3.889884 2.679489 37 H 7.269036 8.457573 9.132170 8.759019 7.673576 38 H 8.995132 10.087488 10.560480 10.047040 9.007843 39 H 11.054672 12.038481 12.340215 11.740882 10.788593 40 H 9.878067 10.576890 10.391076 9.527944 8.793546 41 H 7.470053 8.258114 8.169944 7.312035 6.456547 42 H 4.058592 5.018402 5.108666 4.175769 2.920099 43 H 4.451555 5.689585 6.162643 5.481708 4.175043 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534174 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028875 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965627 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596523 7.814845 9.873040 10.022683 11.363852 33 H 4.658941 5.297145 6.655074 7.248932 8.694845 34 H 3.871669 4.586700 6.227153 6.565223 7.933200 35 H 6.002443 7.045582 9.117726 8.853361 9.876908 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214331 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879147 5.061069 4.654551 3.405393 40 H 6.947164 6.183499 5.911000 4.625114 3.405616 41 H 4.466821 3.763628 4.059787 2.664936 2.146930 42 H 2.702891 3.910489 6.129679 5.934272 7.125795 43 H 2.781764 3.515343 5.260533 5.426771 6.739634 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507008 13.754061 13.966703 12.958663 11.631231 33 H 9.553106 10.903730 11.457984 10.760071 9.390049 34 H 8.942517 10.221655 10.597879 9.768390 8.423472 35 H 11.123538 12.141589 12.048866 10.912898 9.774445 36 H 6.254805 7.323526 7.309471 6.214291 4.917228 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330170 9.478061 9.586078 8.564381 7.279386 43 H 7.750492 8.999292 9.356085 8.542911 7.218632 31 32 33 34 35 31 C 0.000000 32 H 15.324903 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984030 5.188033 3.807681 0.000000 35 H 13.251157 6.130469 7.322919 4.266348 0.000000 36 H 8.625419 6.780934 5.437747 4.511488 5.821572 37 H 6.602000 10.716990 7.270446 6.972098 10.037510 38 H 4.578455 12.512334 9.285210 8.859463 11.408451 39 H 2.670362 14.643636 11.625339 11.037518 13.110050 40 H 2.673951 13.296052 11.386281 10.283979 11.029126 41 H 4.597553 10.875823 8.953668 7.868358 8.912676 42 H 10.907856 4.578282 3.834523 4.521746 6.147319 43 H 10.729767 5.130875 2.770804 4.498155 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612440 2.219635 0.000000 39 H 8.326376 4.667927 2.453912 0.000000 40 H 6.535488 6.329184 4.958635 4.302111 0.000000 41 H 4.103090 4.794025 4.298844 4.958024 2.482135 42 H 2.680802 7.106740 8.503016 10.412362 8.899906 43 H 3.325796 6.093713 7.711531 9.822778 9.072617 41 42 43 41 H 0.000000 42 H 6.535934 0.000000 43 H 6.700815 1.783491 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): 0.3176245 0.0584395 0.0553716 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 2805.3680873062 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2149 1849. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3208 1001. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000460 -0.000000036 0.000000006 2 9 -0.000000765 -0.000000517 0.000000369 3 9 -0.000000693 0.000000060 -0.000000158 4 8 -0.000000109 -0.000000055 -0.000000103 5 1 0.000000125 -0.000000092 0.000000129 6 7 -0.000000752 0.000000308 -0.000000439 7 7 -0.000000546 0.000000371 -0.000000382 8 7 -0.000000660 0.000000302 -0.000000430 9 7 0.000000296 -0.000000070 -0.000000091 10 7 0.000001052 -0.000000171 0.000000334 11 6 -0.000000745 0.000000383 -0.000000389 12 6 -0.000000007 0.000000351 -0.000000382 13 6 -0.000000422 0.000000338 -0.000000356 14 6 -0.000000101 0.000000249 -0.000000078 15 6 -0.000000453 -0.000000083 0.000000100 16 6 -0.000000482 -0.000000213 0.000000137 17 6 -0.000000763 -0.000000418 0.000000168 18 6 -0.000000975 -0.000000319 0.000000232 19 6 -0.000000920 -0.000000178 0.000000092 20 6 -0.000000776 -0.000000093 -0.000000034 21 6 -0.000000156 0.000000067 -0.000000123 22 6 0.000000110 0.000000129 0.000000133 23 6 0.000000719 0.000000014 0.000000111 24 6 0.000000527 -0.000000039 0.000000146 25 6 0.000000607 -0.000000062 0.000000137 26 6 0.000000968 -0.000000097 0.000000151 27 6 0.000001005 -0.000000123 0.000000260 28 6 0.000000848 -0.000000111 0.000000247 29 6 0.000000598 -0.000000075 0.000000171 30 6 0.000000463 -0.000000079 0.000000126 31 6 0.000000994 -0.000000176 0.000000218 32 1 -0.000001009 0.000000367 -0.000000455 33 1 -0.000000098 0.000000374 -0.000000320 34 1 -0.000000349 -0.000000222 0.000000186 35 1 -0.000001152 -0.000000523 0.000000329 36 1 -0.000000246 0.000000051 -0.000000102 37 1 0.000000915 -0.000000034 0.000000146 38 1 0.000001083 -0.000000039 0.000000188 39 1 0.000001275 -0.000000106 0.000000248 40 1 0.000000432 -0.000000142 0.000000173 41 1 0.000000249 -0.000000083 0.000000117 42 1 -0.000000436 0.000000343 -0.000000412 43 1 -0.000000113 0.000000451 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 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= -1.23D-11 DEPred=-1.64D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 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 --- 0.00081 0.00328 0.00432 0.00532 0.00946 Eigenvalues --- 0.01240 0.01489 0.01545 0.01721 0.01798 Eigenvalues --- 0.01824 0.01870 0.01937 0.02030 0.02070 Eigenvalues --- 0.02074 0.02075 0.02137 0.02143 0.02172 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02220 Eigenvalues --- 0.02300 0.02304 0.02370 0.02490 0.02511 Eigenvalues --- 0.02533 0.03384 0.03843 0.04782 0.04852 Eigenvalues --- 0.05540 0.06218 0.06468 0.07295 0.07362 Eigenvalues --- 0.07874 0.08268 0.09464 0.12577 0.12853 Eigenvalues --- 0.15616 0.15644 0.15830 0.15952 0.15984 Eigenvalues --- 0.15987 0.16002 0.16006 0.16010 0.16151 Eigenvalues --- 0.16260 0.16530 0.19077 0.20923 0.22040 Eigenvalues --- 0.22552 0.22936 0.23298 0.23606 0.23792 Eigenvalues --- 0.23916 0.24266 0.24416 0.24816 0.24908 Eigenvalues --- 0.25045 0.25089 0.25257 0.25871 0.26289 Eigenvalues --- 0.27252 0.28231 0.32124 0.33371 0.34242 Eigenvalues --- 0.34345 0.34772 0.34952 0.35230 0.35317 Eigenvalues --- 0.35369 0.35388 0.35457 0.35543 0.35771 Eigenvalues --- 0.35813 0.35905 0.36325 0.36716 0.39745 Eigenvalues --- 0.40285 0.40743 0.41035 0.41830 0.42471 Eigenvalues --- 0.43527 0.43828 0.44642 0.45481 0.45744 Eigenvalues --- 0.46389 0.46678 0.46765 0.47323 0.48995 Eigenvalues --- 0.49316 0.51200 0.51703 0.52373 0.52455 Eigenvalues --- 0.54136 0.54272 0.54972 0.55660 0.56985 Eigenvalues --- 0.60212 0.66130 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.46844716D-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: 0.50391 0.49609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002674 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 3.34924 0.00000 -0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 -0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 -0.00000 0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 -0.00000 0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 -0.00000 0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 0.00000 2.64802 R38 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 -0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 -0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 -0.00000 -0.00000 1.78670 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0.00000 -0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.280117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191731 5.345743 7.723917 2 9 0 -0.335876 7.412540 1.483840 3 9 0 2.977732 10.159951 4.812900 4 8 0 2.744282 5.924450 5.047892 5 1 0 1.795649 5.745320 5.010045 6 7 0 5.130061 6.101395 1.596954 7 7 0 4.904444 8.157179 2.514135 8 7 0 4.749717 7.198061 3.451811 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118787 9.171741 15.934267 11 6 0 5.130450 7.448873 1.423894 12 6 0 4.882315 5.982323 2.886139 13 6 0 4.434281 7.540911 4.813510 14 6 0 2.940650 7.315773 5.143661 15 6 0 2.029509 8.098634 4.136097 16 6 0 1.210867 7.396431 3.246455 17 6 0 0.444863 8.101597 2.330078 18 6 0 0.410459 9.499370 2.324940 19 6 0 1.256415 10.162276 3.182615 20 6 0 2.068637 9.490684 4.049208 21 6 0 2.590310 7.835849 6.478409 22 6 0 2.218643 7.113598 7.600823 23 6 0 1.744042 5.493610 9.349323 24 6 0 1.636487 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072006 6.430093 12.141091 27 6 0 0.716510 6.904110 13.393324 28 6 0 0.546416 8.280090 13.593528 29 6 0 0.737127 9.171739 12.529726 30 6 0 1.092065 8.687487 11.281696 31 6 0 0.179508 8.772718 14.884714 32 1 0 5.308375 7.923451 0.468536 33 1 0 4.790166 5.064134 3.447904 34 1 0 1.201961 6.313925 3.200295 35 1 0 -0.324859 10.004655 1.700611 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571488 4.612065 9.951379 38 1 0 1.206204 5.361708 12.008405 39 1 0 0.571479 6.216459 14.219334 40 1 0 0.605345 10.236662 12.688001 41 1 0 1.241835 9.368532 10.451436 42 1 0 4.693417 8.588156 4.956371 43 1 0 5.024710 6.919651 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042657 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771577 4.444902 4.574402 0.966138 0.000000 6 N 6.836993 5.622132 5.607736 4.199074 4.784797 7 N 6.511898 5.392305 3.606610 4.008903 4.659532 8 N 5.312745 5.457304 3.710160 2.862050 3.642124 9 N 2.599548 7.608018 4.760738 4.200624 4.229332 10 N 9.348080 14.558735 11.586621 11.715598 11.607930 11 C 7.262886 5.466776 4.844533 4.599024 5.184927 12 C 5.572125 5.589408 4.979198 3.041005 3.754285 13 C 4.279983 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525171 3.619426 2.367745 2.463604 2.521222 16 C 5.021461 2.345099 3.634915 2.786263 2.485636 17 C 6.303949 1.341817 4.100811 4.172986 3.815611 18 C 7.040916 2.370511 3.635548 5.063719 4.818862 19 C 6.685598 3.603092 2.370816 4.863350 4.810381 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675423 22 C 1.772339 6.635693 4.198690 2.864931 2.960276 23 C 1.692405 8.359078 6.623886 4.437162 4.346878 24 C 2.558909 8.498969 6.086599 4.896956 4.846848 25 C 3.991258 9.719100 7.085329 6.355388 6.282188 26 C 4.684125 10.794644 8.440736 7.305181 7.200305 27 C 6.061927 11.966697 9.451841 8.643948 8.531512 28 C 6.765337 12.172741 9.302935 9.132773 9.036692 29 C 6.312679 11.236446 8.096065 8.399488 8.331051 30 C 5.003429 9.983110 6.897043 7.016018 6.963115 31 C 8.189640 13.479582 10.544947 10.557167 10.454001 32 H 8.306539 5.757556 5.413624 5.616144 6.140749 33 H 5.011532 5.970668 5.578125 2.736009 3.445494 34 H 4.730769 2.553061 4.532745 2.438044 1.987706 35 H 8.019906 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425814 9.120303 7.691588 5.209797 5.074573 38 H 4.396403 10.832839 8.828179 7.150602 7.033608 39 H 6.750837 12.823678 10.479608 9.429830 9.302234 40 H 7.147016 11.592877 8.225043 9.030033 8.974407 41 H 4.952221 9.313048 5.952543 6.581591 6.560724 42 H 4.942771 6.223692 2.331244 3.301944 4.059760 43 H 3.934876 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689423 12.126882 14 C 4.341356 3.388047 2.479705 3.777692 11.368463 15 C 4.477682 3.301430 2.945982 4.633253 12.040081 16 C 4.445003 3.841554 3.550349 5.556354 12.880228 17 C 5.146782 4.463724 4.539431 6.594200 13.657849 18 C 5.860959 4.693950 5.039347 6.832644 13.623554 19 C 5.831827 4.216087 4.589356 6.116189 12.863785 20 C 5.183932 3.489483 3.577875 5.029389 12.088886 21 C 5.769512 4.601515 3.772281 2.380372 9.926583 22 C 6.748878 5.846109 4.860841 1.338271 8.896393 23 C 8.481376 7.987649 6.835194 2.305284 7.769187 24 C 8.882297 8.031637 7.017600 1.342297 6.858233 25 C 10.303780 9.337188 8.379370 2.436602 5.387306 26 C 11.302862 10.504699 9.466727 3.717020 4.829369 27 C 12.620544 11.724578 10.732513 4.857053 3.506603 28 C 13.025908 11.906320 11.031452 5.057775 2.591640 29 C 12.175811 10.895317 10.119526 4.211406 3.510483 30 C 10.806827 9.575259 8.769487 2.826846 4.831882 31 C 14.429432 13.256513 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031376 34 H 4.248039 4.192467 3.664905 5.766899 13.117375 35 H 6.708378 5.605408 6.057639 7.738238 14.259494 36 H 6.276098 4.755604 4.183011 2.555967 9.718814 37 H 9.202063 8.887577 7.683287 3.342425 7.709904 38 H 11.150879 10.565643 9.441609 4.076595 5.628884 39 H 13.420819 12.631416 11.591409 5.821712 3.485850 40 H 12.672207 11.238953 10.569585 4.849336 3.492372 41 H 10.207563 8.825125 8.124711 2.459589 5.652562 42 H 4.202418 2.488934 2.049203 4.796022 12.000503 43 H 3.981715 3.227255 2.077635 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318519 3.262600 1.546163 0.000000 15 C 4.170620 3.765590 2.559857 1.567875 0.000000 16 C 4.322917 3.950830 3.587050 2.568665 1.398115 17 C 4.816840 4.948889 4.732574 3.842228 2.402669 18 C 5.224436 5.716822 5.120516 4.372087 2.804225 19 C 5.046167 5.541394 4.430598 3.845116 2.401129 20 C 4.520616 4.645224 3.159437 2.586207 1.395307 21 C 5.670113 4.646854 2.501821 1.474710 2.422804 22 C 6.837067 5.532014 3.586191 2.569010 3.606992 23 C 8.837603 7.201413 5.657068 4.737060 5.834840 24 C 9.032481 7.622653 5.701281 4.792940 5.749092 25 C 10.393784 9.047218 7.018451 6.159527 7.020459 26 C 11.505094 10.018638 8.138320 7.296594 8.232908 27 C 12.768981 11.340395 9.372328 8.554134 9.425874 28 C 13.030897 11.778282 9.630711 8.835299 9.574731 29 C 12.066857 10.970584 8.710254 7.928056 8.560070 30 C 10.724690 9.600483 7.370378 6.555481 7.230845 31 C 14.403404 13.185921 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275622 4.922667 33 H 3.146330 1.080344 2.850606 3.371377 4.159691 34 H 4.458333 3.708592 3.815213 2.793459 2.178474 35 H 6.030671 6.685752 6.197547 5.454193 3.886844 36 H 5.949395 5.255743 2.905596 2.193081 2.667391 37 H 9.666007 7.921919 6.570496 5.683203 6.795841 38 H 11.479888 9.854679 8.181437 7.345160 8.375072 39 H 13.639147 12.127631 10.254020 9.444008 10.360506 40 H 12.455057 11.509491 9.161629 8.420351 8.929416 41 H 10.015135 9.052802 6.731873 5.939046 6.489728 42 H 3.737292 3.333453 1.088248 2.173989 2.829998 43 H 4.104005 2.773217 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985236 22 C 4.478406 5.648291 6.066002 5.453520 4.276331 23 C 6.414826 7.599951 8.195518 7.750000 6.646290 24 C 6.522311 7.602228 7.965670 7.355243 6.286820 25 C 7.824281 8.813556 9.054557 8.386441 7.395041 26 C 8.948052 9.972122 10.306063 9.706569 8.708562 27 C 10.170827 11.131180 11.372694 10.731529 9.789336 28 C 10.405972 11.265321 11.335175 10.603481 9.740468 29 C 9.463364 10.259797 10.215269 9.413782 8.590333 30 C 8.139166 8.994086 9.019269 8.233900 7.342185 31 C 11.764648 12.575361 12.582897 11.833415 11.022362 32 H 4.978369 5.210646 5.469857 5.366278 5.076745 33 H 4.276864 5.418245 6.333577 6.208769 5.230930 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269026 8.457561 9.132158 8.759011 7.673571 38 H 8.995103 10.087450 10.560443 10.047016 9.007832 39 H 11.054647 12.038445 12.340180 11.740858 10.788581 40 H 9.878075 10.576900 10.391084 9.527948 8.793546 41 H 7.470066 8.258131 8.169960 7.312044 6.456550 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421194 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596523 7.814846 9.873042 10.022686 11.363855 33 H 4.658941 5.297147 6.655078 7.248935 8.694849 34 H 3.871666 4.586695 6.227143 6.565213 7.933190 35 H 6.002439 7.045574 9.117711 8.853347 9.876891 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129686 5.934279 7.125802 43 H 2.781764 3.515347 5.260542 5.426779 6.739642 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507017 13.754069 13.966705 12.958658 11.631227 33 H 9.553118 10.903741 11.457987 10.760066 9.390044 34 H 8.942496 10.221635 10.597869 9.768391 8.423474 35 H 11.123504 12.141555 12.048846 10.912895 9.774445 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304212 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330190 9.478079 9.586084 8.564374 7.279378 43 H 7.750516 8.999313 9.356091 8.542903 7.218622 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876816 4.161834 0.000000 34 H 11.984020 5.188036 3.807689 0.000000 35 H 13.251136 6.130477 7.322927 4.266347 0.000000 36 H 8.625418 6.780934 5.437747 4.511487 5.821570 37 H 6.602003 10.716991 7.270450 6.972088 10.037496 38 H 4.578454 12.512350 9.285231 8.859432 11.408406 39 H 2.670362 14.643648 11.625354 11.037492 13.110006 40 H 2.673952 13.296043 11.386271 10.283987 11.029136 41 H 4.597553 10.875812 8.953656 7.868371 8.912694 42 H 10.907861 4.578282 3.834523 4.521747 6.147319 43 H 10.729773 5.130876 2.770803 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612446 2.219629 0.000000 39 H 8.326380 4.667926 2.453911 0.000000 40 H 6.535481 6.329189 4.958635 4.302111 0.000000 41 H 4.103082 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106747 8.503047 10.412387 8.899889 43 H 3.325794 6.093721 7.711570 9.822808 9.072598 41 42 43 41 H 0.000000 42 H 6.535912 0.000000 43 H 6.700789 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681334143 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000034 -0.000020 0.000011 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1727 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2490 1705. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.94D-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 0.000000467 0.000000020 0.000000072 2 9 -0.000000763 -0.000000507 0.000000361 3 9 -0.000000722 0.000000083 -0.000000171 4 8 -0.000000013 0.000000048 -0.000000059 5 1 0.000000031 -0.000000092 0.000000099 6 7 -0.000000543 0.000000327 -0.000000440 7 7 -0.000000701 0.000000306 -0.000000381 8 7 -0.000000465 0.000000340 -0.000000410 9 7 0.000000257 -0.000000006 0.000000036 10 7 0.000001063 -0.000000184 0.000000299 11 6 -0.000000779 0.000000423 -0.000000415 12 6 -0.000000323 0.000000379 -0.000000307 13 6 -0.000000300 0.000000306 -0.000000334 14 6 -0.000000196 0.000000099 -0.000000090 15 6 -0.000000507 -0.000000062 -0.000000006 16 6 -0.000000489 -0.000000195 0.000000148 17 6 -0.000000745 -0.000000393 0.000000248 18 6 -0.000000986 -0.000000408 0.000000201 19 6 -0.000000926 -0.000000155 0.000000100 20 6 -0.000000709 -0.000000124 -0.000000013 21 6 -0.000000107 0.000000046 -0.000000088 22 6 0.000000171 0.000000041 -0.000000016 23 6 0.000000692 -0.000000004 0.000000086 24 6 0.000000513 -0.000000072 0.000000127 25 6 0.000000651 -0.000000067 0.000000134 26 6 0.000000954 -0.000000067 0.000000177 27 6 0.000001057 -0.000000088 0.000000226 28 6 0.000000866 -0.000000134 0.000000211 29 6 0.000000555 -0.000000115 0.000000186 30 6 0.000000455 -0.000000091 0.000000134 31 6 0.000000969 -0.000000155 0.000000269 32 1 -0.000000988 0.000000369 -0.000000478 33 1 -0.000000106 0.000000350 -0.000000334 34 1 -0.000000342 -0.000000222 0.000000169 35 1 -0.000001153 -0.000000494 0.000000305 36 1 -0.000000250 0.000000065 -0.000000090 37 1 0.000000922 -0.000000019 0.000000137 38 1 0.000001102 -0.000000042 0.000000186 39 1 0.000001288 -0.000000103 0.000000258 40 1 0.000000415 -0.000000134 0.000000172 41 1 0.000000229 -0.000000071 0.000000091 42 1 -0.000000452 0.000000358 -0.000000398 43 1 -0.000000096 0.000000444 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000012 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= 3.46D-11 DEPred=-1.28D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 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 --- 0.00090 0.00327 0.00433 0.00507 0.00932 Eigenvalues --- 0.01239 0.01498 0.01545 0.01719 0.01797 Eigenvalues --- 0.01824 0.01880 0.01921 0.02031 0.02072 Eigenvalues --- 0.02075 0.02088 0.02138 0.02143 0.02174 Eigenvalues --- 0.02180 0.02185 0.02209 0.02216 0.02231 Eigenvalues --- 0.02297 0.02306 0.02370 0.02489 0.02512 Eigenvalues --- 0.02533 0.03376 0.03892 0.04753 0.04860 Eigenvalues --- 0.05536 0.06222 0.06457 0.07279 0.07317 Eigenvalues --- 0.07880 0.08264 0.09466 0.12527 0.12834 Eigenvalues --- 0.15589 0.15619 0.15816 0.15951 0.15976 Eigenvalues --- 0.15987 0.16002 0.16006 0.16010 0.16144 Eigenvalues --- 0.16250 0.16523 0.19052 0.20881 0.22039 Eigenvalues --- 0.22568 0.22929 0.23284 0.23598 0.23766 Eigenvalues --- 0.23907 0.24275 0.24402 0.24815 0.24910 Eigenvalues --- 0.25049 0.25089 0.25259 0.25871 0.26218 Eigenvalues --- 0.27261 0.28255 0.32143 0.33378 0.34227 Eigenvalues --- 0.34344 0.34770 0.34951 0.35230 0.35317 Eigenvalues --- 0.35368 0.35385 0.35456 0.35543 0.35776 Eigenvalues --- 0.35818 0.35907 0.36310 0.36705 0.39680 Eigenvalues --- 0.40364 0.40650 0.41014 0.41837 0.42473 Eigenvalues --- 0.43508 0.43818 0.44625 0.45470 0.45721 Eigenvalues --- 0.46389 0.46669 0.46765 0.47289 0.48995 Eigenvalues --- 0.49317 0.51255 0.51701 0.52441 0.52463 Eigenvalues --- 0.53991 0.54248 0.54708 0.55558 0.56981 Eigenvalues --- 0.60213 0.66093 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.61026162D-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= 8.97894100D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87682 -0.00000 0.00000 -0.00000 -0.00000 1.87682 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 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0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 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0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 0.09683 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19457 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06673 0.00000 0.00000 0.00003 0.00003 -3.06669 D80 0.07443 0.00000 0.00000 0.00003 0.00003 0.07446 D81 0.08714 0.00000 0.00000 0.00004 0.00004 0.08718 D82 -3.05489 0.00000 0.00000 0.00004 0.00004 -3.05485 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.681122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191719 5.345744 7.723915 2 9 0 -0.335869 7.412558 1.483827 3 9 0 2.977739 10.159951 4.812903 4 8 0 2.744269 5.924450 5.047890 5 1 0 1.795635 5.745326 5.010042 6 7 0 5.130057 6.101385 1.596958 7 7 0 4.904451 8.157170 2.514140 8 7 0 4.749714 7.198053 3.451815 9 7 0 1.893995 7.714961 8.751448 10 7 0 -0.118781 9.171737 15.934271 11 6 0 5.130456 7.448863 1.423900 12 6 0 4.882306 5.982315 2.886142 13 6 0 4.434276 7.540903 4.813513 14 6 0 2.940643 7.315773 5.143661 15 6 0 2.029510 8.098639 4.136094 16 6 0 1.210868 7.396440 3.246449 17 6 0 0.444870 8.101611 2.330069 18 6 0 0.410473 9.499383 2.324931 19 6 0 1.256429 10.162284 3.182611 20 6 0 2.068644 9.490688 4.049207 21 6 0 2.590304 7.835849 6.478408 22 6 0 2.218635 7.113598 7.600822 23 6 0 1.744035 5.493611 9.349322 24 6 0 1.636484 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072046 6.430095 12.141102 27 6 0 0.716553 6.904111 13.393335 28 6 0 0.546419 8.280087 13.593530 29 6 0 0.737090 9.171734 12.529719 30 6 0 1.092027 8.687484 11.281688 31 6 0 0.179513 8.772715 14.884718 32 1 0 5.308387 7.923441 0.468543 33 1 0 4.790149 5.064125 3.447907 34 1 0 1.201958 6.313934 3.200287 35 1 0 -0.324839 10.004672 1.700599 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571476 4.612066 9.951378 38 1 0 1.206279 5.361714 12.008422 39 1 0 0.571554 6.216463 14.219353 40 1 0 0.605277 10.236655 12.687988 41 1 0 1.241767 9.368527 10.451421 42 1 0 4.693417 8.588147 4.956375 43 1 0 5.024701 6.919641 5.492265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042664 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771580 4.444903 4.574402 0.966138 0.000000 6 N 6.836989 5.622127 5.607739 4.199074 4.784797 7 N 6.511896 5.392304 3.606614 4.008904 4.659534 8 N 5.312742 5.457302 3.710162 2.862050 3.642124 9 N 2.599549 7.608026 4.760737 4.200623 4.229333 10 N 9.348079 14.558749 11.586623 11.715597 11.607931 11 C 7.262884 5.466774 4.844536 4.599025 5.184929 12 C 5.572120 5.589404 4.979200 3.041004 3.754284 13 C 4.279980 5.818725 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021467 2.345099 3.634915 2.786263 2.485638 17 C 6.303955 1.341817 4.100811 4.172986 3.815613 18 C 7.040922 2.370511 3.635548 5.063719 4.818863 19 C 6.685602 3.603092 2.370816 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804094 2.885388 2.392391 2.675423 22 C 1.772339 6.635699 4.198690 2.864930 2.960277 23 C 1.692405 8.359089 6.623885 4.437162 4.346881 24 C 2.558908 8.498980 6.086599 4.896955 4.846850 25 C 3.991258 9.719112 7.085329 6.355387 6.282190 26 C 4.684125 10.794673 8.440734 7.305180 7.200313 27 C 6.061926 11.966724 9.451840 8.643947 8.531518 28 C 6.765336 12.172754 9.302936 9.132773 9.036693 29 C 6.312678 11.236444 8.096069 8.399487 8.331047 30 C 5.003429 9.983106 6.897047 7.016017 6.963110 31 C 8.189640 13.479596 10.544949 10.557166 10.454002 32 H 8.306538 5.757554 5.413628 5.616145 6.140751 33 H 5.011526 5.970662 5.578126 2.736007 3.445492 34 H 4.730775 2.553061 4.532745 2.438044 1.987708 35 H 8.019913 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120314 7.691588 5.209797 5.074576 38 H 4.396402 10.832880 8.828174 7.150601 7.033621 39 H 6.750837 12.823715 10.479605 9.429830 9.302244 40 H 7.147015 11.592864 8.225048 9.030033 8.974399 41 H 4.952220 9.313028 5.952549 6.581590 6.560714 42 H 4.942768 6.223690 2.331245 3.301944 4.059761 43 H 3.934870 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016386 6.939914 6.042222 0.000000 10 N 15.573564 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333072 13 C 3.592012 2.426513 1.439191 4.689420 12.126879 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301431 2.945981 4.633257 12.040086 16 C 4.445000 3.841554 3.550347 5.556360 12.880236 17 C 5.146779 4.463724 4.539429 6.594207 13.657861 18 C 5.860956 4.693950 5.039345 6.832651 13.623568 19 C 5.831826 4.216088 4.589355 6.116194 12.863795 20 C 5.183932 3.489485 3.577876 5.029392 12.088892 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748876 5.846108 4.860839 1.338271 8.896394 23 C 8.481372 7.987646 6.835190 2.305284 7.769186 24 C 8.882294 8.031635 7.017596 1.342297 6.858233 25 C 10.303776 9.337186 8.379367 2.436602 5.387306 26 C 11.302852 10.504690 9.466716 3.717019 4.829369 27 C 12.620535 11.724570 10.732503 4.857053 3.506603 28 C 13.025906 11.906319 11.031449 5.057775 2.591640 29 C 12.175815 10.895323 10.119531 4.211407 3.510483 30 C 10.806831 9.575266 8.769492 2.826848 4.831882 31 C 14.429429 13.256513 12.412798 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598651 14.031371 34 H 4.248035 4.192466 3.664902 5.766904 13.117383 35 H 6.708374 5.605407 6.057637 7.738248 14.259511 36 H 6.276099 4.755606 4.183012 2.555967 9.718816 37 H 9.202059 8.887575 7.683283 3.342425 7.709901 38 H 11.150862 10.565626 9.441589 4.076592 5.628885 39 H 13.420806 12.631403 11.591393 5.821711 3.485850 40 H 12.672215 11.238965 10.569596 4.849338 3.492372 41 H 10.207572 8.825139 8.124724 2.459592 5.652562 42 H 4.202418 2.488933 2.049203 4.796020 12.000501 43 H 3.981716 3.227254 2.077635 4.588696 11.855919 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262600 1.546163 0.000000 15 C 4.170620 3.765588 2.559857 1.567875 0.000000 16 C 4.322916 3.950826 3.587049 2.568665 1.398115 17 C 4.816839 4.948886 4.732573 3.842228 2.402669 18 C 5.224435 5.716819 5.120515 4.372087 2.804225 19 C 5.046167 5.541392 4.430598 3.845116 2.401129 20 C 4.520617 4.645224 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837066 5.532011 3.586188 2.569010 3.606995 23 C 8.837600 7.201407 5.657063 4.737060 5.834844 24 C 9.032479 7.622649 5.701276 4.792940 5.749096 25 C 10.393782 9.047213 7.018447 6.159527 7.020464 26 C 11.505086 10.018626 8.138307 7.296593 8.232917 27 C 12.768973 11.340384 9.372317 8.554132 9.425883 28 C 13.030895 11.778278 9.630707 8.835299 9.574736 29 C 12.066863 10.970588 8.710260 7.928058 8.560071 30 C 10.724695 9.600487 7.370384 6.555483 7.230845 31 C 14.403404 13.185917 11.002251 10.229111 10.927478 32 H 1.081476 3.129585 4.448502 5.275623 4.922669 33 H 3.146330 1.080344 2.850607 3.371376 4.159688 34 H 4.458331 3.708588 3.815211 2.793458 2.178474 35 H 6.030669 6.685749 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666004 7.921914 6.570492 5.683203 6.795845 38 H 11.479873 9.854659 8.181415 7.345156 8.375083 39 H 13.639135 12.127616 10.254003 9.444006 10.360517 40 H 12.455068 11.509499 9.161641 8.420354 8.929414 41 H 10.015146 9.052812 6.731889 5.939049 6.489723 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773217 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677845 4.976985 4.248977 2.985237 22 C 4.478411 5.648296 6.066007 5.453523 4.276333 23 C 6.414833 7.599960 8.195527 7.750006 6.646294 24 C 6.522318 7.602238 7.965680 7.355250 6.286824 25 C 7.824289 8.813567 9.054568 8.386449 7.395046 26 C 8.948069 9.972145 10.306086 9.706585 8.708570 27 C 10.170843 11.131203 11.372717 10.731545 9.789344 28 C 10.405980 11.265333 11.335188 10.603491 9.740474 29 C 9.463363 10.259796 10.215269 9.413784 8.590335 30 C 8.139164 8.994084 9.019268 8.233901 7.342187 31 C 11.764656 12.575372 12.582910 11.833425 11.022368 32 H 4.978369 5.210645 5.469857 5.366279 5.076747 33 H 4.276860 5.418241 6.333573 6.208767 5.230929 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944764 4.863164 4.850814 3.889884 2.679489 37 H 7.269034 8.457571 9.132168 8.759017 7.673575 38 H 8.995127 10.087482 10.560474 10.047036 9.007842 39 H 11.054668 12.038475 12.340210 11.740879 10.788591 40 H 9.878068 10.576891 10.391076 9.527945 8.793546 41 H 7.470054 8.258116 8.169946 7.312036 6.456547 42 H 4.058591 5.018401 5.108665 4.175768 2.920098 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814846 9.873040 10.022684 11.363853 33 H 4.658940 5.297144 6.655071 7.248930 8.694843 34 H 3.871668 4.586699 6.227151 6.565220 7.933198 35 H 6.002442 7.045580 9.117723 8.853359 9.876905 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214332 4.849835 2.716136 2.745962 2.165688 39 H 8.162106 6.879148 5.061069 4.654551 3.405393 40 H 6.947163 6.183499 5.911001 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129682 5.934275 7.125798 43 H 2.781763 3.515343 5.260534 5.426771 6.739634 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507010 13.754063 13.966704 12.958664 11.631233 33 H 9.553104 10.903728 11.457981 10.760068 9.390046 34 H 8.942513 10.221651 10.597877 9.768389 8.423471 35 H 11.123533 12.141584 12.048863 10.912897 9.774444 36 H 6.254806 7.323526 7.309471 6.214290 4.917228 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330175 9.478066 9.586081 8.564382 7.279387 43 H 7.750494 8.999294 9.356084 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876810 4.161834 0.000000 34 H 11.984027 5.188035 3.807684 0.000000 35 H 13.251153 6.130475 7.322923 4.266348 0.000000 36 H 8.625420 6.780936 5.437746 4.511488 5.821572 37 H 6.602000 10.716989 7.270443 6.972096 10.037508 38 H 4.578455 12.512336 9.285209 8.859457 11.408444 39 H 2.670361 14.643638 11.625338 11.037514 13.110043 40 H 2.673952 13.296054 11.386278 10.283980 11.029127 41 H 4.597553 10.875824 8.953665 7.868359 8.912677 42 H 10.907859 4.578281 3.834523 4.521745 6.147318 43 H 10.729766 5.130875 2.770804 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219634 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535487 6.329185 4.958635 4.302111 0.000000 41 H 4.103089 4.794025 4.298844 4.958024 2.482135 42 H 2.680802 7.106743 8.503022 10.412367 8.899905 43 H 3.325794 6.093714 7.711536 9.822781 9.072613 41 42 43 41 H 0.000000 42 H 6.535933 0.000000 43 H 6.700811 1.783491 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): 0.3176243 0.0584395 0.0553716 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 2805.3679954121 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2306 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000484 0.000000007 0.000000034 2 9 -0.000000759 -0.000000507 0.000000363 3 9 -0.000000720 0.000000072 -0.000000169 4 8 -0.000000037 0.000000033 -0.000000071 5 1 0.000000035 -0.000000102 0.000000106 6 7 -0.000000526 0.000000337 -0.000000406 7 7 -0.000000738 0.000000336 -0.000000413 8 7 -0.000000439 0.000000339 -0.000000402 9 7 0.000000260 0.000000027 -0.000000049 10 7 0.000001059 -0.000000179 0.000000307 11 6 -0.000000773 0.000000409 -0.000000407 12 6 -0.000000341 0.000000358 -0.000000363 13 6 -0.000000336 0.000000296 -0.000000318 14 6 -0.000000141 0.000000177 -0.000000122 15 6 -0.000000491 -0.000000107 0.000000046 16 6 -0.000000485 -0.000000209 0.000000153 17 6 -0.000000743 -0.000000379 0.000000220 18 6 -0.000000949 -0.000000310 0.000000251 19 6 -0.000000959 -0.000000279 0.000000069 20 6 -0.000000731 -0.000000056 -0.000000049 21 6 -0.000000115 0.000000068 -0.000000146 22 6 0.000000151 0.000000031 0.000000079 23 6 0.000000691 -0.000000010 0.000000072 24 6 0.000000536 -0.000000073 0.000000166 25 6 0.000000638 -0.000000041 0.000000134 26 6 0.000000950 -0.000000083 0.000000164 27 6 0.000001030 -0.000000090 0.000000247 28 6 0.000000862 -0.000000126 0.000000230 29 6 0.000000577 -0.000000102 0.000000191 30 6 0.000000470 -0.000000092 0.000000120 31 6 0.000000974 -0.000000162 0.000000260 32 1 -0.000000992 0.000000366 -0.000000466 33 1 -0.000000105 0.000000354 -0.000000328 34 1 -0.000000346 -0.000000225 0.000000178 35 1 -0.000001145 -0.000000517 0.000000330 36 1 -0.000000255 0.000000068 -0.000000087 37 1 0.000000910 -0.000000049 0.000000156 38 1 0.000001089 -0.000000057 0.000000181 39 1 0.000001275 -0.000000109 0.000000257 40 1 0.000000426 -0.000000132 0.000000174 41 1 0.000000242 -0.000000074 0.000000096 42 1 -0.000000443 0.000000355 -0.000000399 43 1 -0.000000089 0.000000435 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000439 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 0.000000016 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= -4.64D-11 DEPred=-2.68D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00326 0.00433 0.00523 0.00930 Eigenvalues --- 0.01238 0.01494 0.01545 0.01719 0.01797 Eigenvalues --- 0.01824 0.01872 0.01943 0.02031 0.02072 Eigenvalues --- 0.02075 0.02078 0.02137 0.02143 0.02170 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02223 Eigenvalues --- 0.02299 0.02307 0.02371 0.02490 0.02513 Eigenvalues --- 0.02535 0.03383 0.03901 0.04765 0.04859 Eigenvalues --- 0.05534 0.06209 0.06470 0.07274 0.07368 Eigenvalues --- 0.07889 0.08269 0.09472 0.12535 0.12839 Eigenvalues --- 0.15604 0.15636 0.15829 0.15950 0.15974 Eigenvalues --- 0.15986 0.16002 0.16006 0.16011 0.16141 Eigenvalues --- 0.16241 0.16512 0.19071 0.20907 0.22041 Eigenvalues --- 0.22557 0.22935 0.23295 0.23589 0.23752 Eigenvalues --- 0.23907 0.24284 0.24410 0.24824 0.24906 Eigenvalues --- 0.25048 0.25088 0.25269 0.25871 0.26176 Eigenvalues --- 0.27270 0.28261 0.32171 0.33387 0.34257 Eigenvalues --- 0.34351 0.34769 0.34951 0.35230 0.35316 Eigenvalues --- 0.35368 0.35384 0.35456 0.35544 0.35781 Eigenvalues --- 0.35817 0.35908 0.36317 0.36717 0.39677 Eigenvalues --- 0.40249 0.40670 0.41004 0.41833 0.42473 Eigenvalues --- 0.43506 0.43813 0.44635 0.45478 0.45732 Eigenvalues --- 0.46365 0.46663 0.46774 0.47264 0.48994 Eigenvalues --- 0.49273 0.51209 0.51700 0.52421 0.52458 Eigenvalues --- 0.53909 0.54263 0.54730 0.55570 0.56980 Eigenvalues --- 0.60237 0.66145 1.26809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.81113429D-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= 8.36656624D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52896 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87682 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78386 D21 -0.33046 0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00914 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 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-3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06669 -0.00000 0.00000 -0.00006 -0.00006 -3.06675 D80 0.07446 -0.00000 0.00000 -0.00006 -0.00006 0.07441 D81 0.08718 -0.00000 0.00000 -0.00006 -0.00006 0.08712 D82 -3.05485 -0.00000 0.00000 -0.00006 -0.00006 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.473953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191737 5.345743 7.723918 2 9 0 -0.335880 7.412528 1.483847 3 9 0 2.977728 10.159951 4.812898 4 8 0 2.744290 5.924449 5.047893 5 1 0 1.795658 5.745316 5.010048 6 7 0 5.130062 6.101402 1.596950 7 7 0 4.904442 8.157185 2.514132 8 7 0 4.749718 7.198067 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171744 15.934264 11 6 0 5.130448 7.448880 1.423891 12 6 0 4.882318 5.982330 2.886135 13 6 0 4.434283 7.540915 4.813508 14 6 0 2.940654 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396425 3.246459 17 6 0 0.444858 8.101588 2.330084 18 6 0 0.410451 9.499361 2.324944 19 6 0 1.256407 10.162269 3.182617 20 6 0 2.068632 9.490680 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218647 7.113597 7.600824 23 6 0 1.744047 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071980 6.430091 12.141085 27 6 0 0.716484 6.904109 13.393317 28 6 0 0.546414 8.280091 13.593526 29 6 0 0.737150 9.171742 12.529730 30 6 0 1.092089 8.687489 11.281700 31 6 0 0.179506 8.772720 14.884712 32 1 0 5.308371 7.923459 0.468533 33 1 0 4.790172 5.064140 3.447900 34 1 0 1.201964 6.313918 3.200299 35 1 0 -0.324871 10.004643 1.700618 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206157 5.361705 12.008395 39 1 0 0.571433 6.216457 14.219322 40 1 0 0.605387 10.236667 12.688009 41 1 0 1.241879 9.368536 10.451445 42 1 0 4.693417 8.588161 4.956368 43 1 0 5.024716 6.919658 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042652 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622132 5.607734 4.199074 4.784797 7 N 6.511900 5.392308 3.606608 4.008904 4.659533 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608013 4.760738 4.200624 4.229331 10 N 9.348080 14.558727 11.586620 11.715598 11.607929 11 C 7.262888 5.466778 4.844531 4.599025 5.184928 12 C 5.572128 5.589407 4.979197 3.041005 3.754284 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485636 17 C 6.303945 1.341817 4.100811 4.172985 3.815611 18 C 7.040912 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370815 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359071 6.623886 4.437163 4.346876 24 C 2.558909 8.498963 6.086600 4.896956 4.846846 25 C 3.991258 9.719093 7.085329 6.355388 6.282187 26 C 4.684125 10.794627 8.440737 7.305181 7.200300 27 C 6.061927 11.966681 9.451842 8.643948 8.531507 28 C 6.765337 12.172734 9.302934 9.132774 9.036691 29 C 6.312679 11.236448 8.096063 8.399488 8.331053 30 C 5.003430 9.983113 6.897041 7.016018 6.963118 31 C 8.189641 13.479575 10.544946 10.557167 10.454000 32 H 8.306542 5.757559 5.413622 5.616145 6.140750 33 H 5.011536 5.970665 5.578124 2.736008 3.445493 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019901 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425814 9.120296 7.691588 5.209797 5.074571 38 H 4.396403 10.832814 8.828182 7.150603 7.033599 39 H 6.750837 12.823655 10.479609 9.429830 9.302227 40 H 7.147017 11.592886 8.225038 9.030034 8.974412 41 H 4.952221 9.313061 5.952539 6.581591 6.560731 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934881 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689424 12.126884 14 C 4.341355 3.388047 2.479705 3.777692 11.368462 15 C 4.477681 3.301431 2.945981 4.633251 12.040077 16 C 4.445003 3.841557 3.550349 5.556351 12.880223 17 C 5.146781 4.463726 4.539431 6.594196 13.657843 18 C 5.860958 4.693952 5.039347 6.832640 13.623547 19 C 5.831825 4.216088 4.589355 6.116186 12.863779 20 C 5.183930 3.489482 3.577874 5.029387 12.088882 21 C 5.769512 4.601515 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481380 7.987651 6.835197 2.305284 7.769188 24 C 8.882299 8.031639 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379373 2.436601 5.387307 26 C 11.302869 10.504706 9.466735 3.717021 4.829369 27 C 12.620550 11.724584 10.732520 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175809 10.895313 10.119523 4.211405 3.510483 30 C 10.806824 9.575255 8.769483 2.826845 4.831882 31 C 14.429434 13.256513 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031379 34 H 4.248040 4.192470 3.664906 5.766896 13.117371 35 H 6.708377 5.605410 6.057639 7.738233 14.259484 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202066 8.887580 7.683290 3.342425 7.709906 38 H 11.150890 10.565654 9.441622 4.076596 5.628884 39 H 13.420828 12.631424 11.591419 5.821713 3.485850 40 H 12.672201 11.238945 10.569578 4.849335 3.492372 41 H 10.207556 8.825116 8.124702 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588704 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318519 3.262600 1.546163 0.000000 15 C 4.170620 3.765589 2.559857 1.567875 0.000000 16 C 4.322918 3.950829 3.587050 2.568665 1.398115 17 C 4.816842 4.948888 4.732574 3.842228 2.402669 18 C 5.224437 5.716820 5.120516 4.372087 2.804225 19 C 5.046166 5.541392 4.430598 3.845116 2.401128 20 C 4.520615 4.645222 3.159437 2.586207 1.395307 21 C 5.670113 4.646854 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606990 23 C 8.837606 7.201416 5.657071 4.737060 5.834838 24 C 9.032483 7.622656 5.701284 4.792940 5.749090 25 C 10.393786 9.047220 7.018454 6.159527 7.020456 26 C 11.505101 10.018646 8.138329 7.296596 8.232903 27 C 12.768986 11.340402 9.372336 8.554135 9.425869 28 C 13.030898 11.778284 9.630713 8.835299 9.574728 29 C 12.066854 10.970582 8.710251 7.928055 8.560070 30 C 10.724686 9.600481 7.370374 6.555480 7.230846 31 C 14.403405 13.185923 11.002256 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275622 4.922668 33 H 3.146330 1.080344 2.850607 3.371376 4.159689 34 H 4.458335 3.708592 3.815213 2.793459 2.178474 35 H 6.030672 6.685751 6.197547 5.454193 3.886844 36 H 5.949395 5.255743 2.905596 2.193081 2.667391 37 H 9.666010 7.921923 6.570499 5.683203 6.795838 38 H 11.479899 9.854692 8.181452 7.345163 8.375065 39 H 13.639155 12.127641 10.254031 9.444010 10.360500 40 H 12.455051 11.509485 9.161621 8.420349 8.929417 41 H 10.015127 9.052795 6.731863 5.939043 6.489731 42 H 3.737292 3.333452 1.088248 2.173989 2.829998 43 H 4.104005 2.773217 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248974 2.985236 22 C 4.478404 5.648288 6.065999 5.453517 4.276329 23 C 6.414821 7.599945 8.195512 7.749996 6.646288 24 C 6.522306 7.602223 7.965665 7.355239 6.286818 25 C 7.824276 8.813550 9.054550 8.386436 7.395039 26 C 8.948042 9.972108 10.306050 9.706560 8.708558 27 C 10.170817 11.131167 11.372681 10.731520 9.789332 28 C 10.405967 11.265315 11.335168 10.603476 9.740465 29 C 9.463365 10.259798 10.215269 9.413782 8.590332 30 C 8.139168 8.994089 9.019271 8.233901 7.342185 31 C 11.764643 12.575354 12.582890 11.833410 11.022359 32 H 4.978371 5.210648 5.469858 5.366278 5.076744 33 H 4.276862 5.418243 6.333575 6.208767 5.230928 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863163 4.850812 3.889883 2.679488 37 H 7.269022 8.457555 9.132153 8.759007 7.673569 38 H 8.995088 10.087430 10.560424 10.047004 9.007826 39 H 11.054633 12.038428 12.340162 11.740847 10.788575 40 H 9.878079 10.576907 10.391090 9.527950 8.793546 41 H 7.470074 8.258142 8.169969 7.312050 6.456552 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814847 9.873045 10.022687 11.363856 33 H 4.658941 5.297149 6.655082 7.248939 8.694852 34 H 3.871665 4.586692 6.227139 6.565209 7.933186 35 H 6.002438 7.045570 9.117705 8.853340 9.876883 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664935 2.146930 42 H 2.702892 3.910495 6.129689 5.934282 7.125805 43 H 2.781765 3.515350 5.260548 5.426784 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507023 13.754074 13.966705 12.958655 11.631223 33 H 9.553127 10.903749 11.457990 10.760065 9.390042 34 H 8.942485 10.221625 10.597865 9.768392 8.423476 35 H 11.123488 12.141538 12.048838 10.912895 9.774447 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330200 9.478087 9.586085 8.564369 7.279372 43 H 7.750529 8.999325 9.356095 8.542899 7.218617 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188039 3.807688 0.000000 35 H 13.251127 6.130479 7.322925 4.266347 0.000000 36 H 8.625418 6.780934 5.437746 4.511487 5.821569 37 H 6.602004 10.716994 7.270454 6.972083 10.037489 38 H 4.578454 12.512360 9.285244 8.859417 11.408382 39 H 2.670362 14.643655 11.625366 11.037479 13.109984 40 H 2.673952 13.296036 11.386267 10.283992 11.029143 41 H 4.597553 10.875805 8.953650 7.868379 8.912705 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729776 5.130875 2.770804 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535477 6.329191 4.958635 4.302111 0.000000 41 H 4.103077 4.794031 4.298845 4.958024 2.482135 42 H 2.680801 7.106750 8.503063 10.412399 8.899878 43 H 3.325794 6.093726 7.711592 9.822825 9.072588 41 42 43 41 H 0.000000 42 H 6.535898 0.000000 43 H 6.700776 1.783491 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): 0.3176240 0.0584395 0.0553717 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 2805.3682178112 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000051 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1908 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2498 1720. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000491 0.000000031 0.000000050 2 9 -0.000000762 -0.000000505 0.000000364 3 9 -0.000000711 0.000000090 -0.000000178 4 8 -0.000000019 0.000000030 -0.000000043 5 1 0.000000043 -0.000000084 0.000000085 6 7 -0.000000536 0.000000346 -0.000000408 7 7 -0.000000714 0.000000316 -0.000000407 8 7 -0.000000456 0.000000326 -0.000000354 9 7 0.000000263 -0.000000020 0.000000034 10 7 0.000001063 -0.000000183 0.000000302 11 6 -0.000000773 0.000000402 -0.000000446 12 6 -0.000000329 0.000000368 -0.000000352 13 6 -0.000000285 0.000000315 -0.000000308 14 6 -0.000000227 0.000000096 -0.000000066 15 6 -0.000000488 -0.000000038 -0.000000010 16 6 -0.000000517 -0.000000213 0.000000129 17 6 -0.000000757 -0.000000383 0.000000245 18 6 -0.000000978 -0.000000413 0.000000189 19 6 -0.000000912 -0.000000169 0.000000113 20 6 -0.000000740 -0.000000104 -0.000000007 21 6 -0.000000104 0.000000012 -0.000000038 22 6 0.000000185 0.000000067 -0.000000059 23 6 0.000000675 -0.000000024 0.000000106 24 6 0.000000499 -0.000000017 0.000000088 25 6 0.000000667 -0.000000060 0.000000147 26 6 0.000000941 -0.000000070 0.000000186 27 6 0.000001074 -0.000000080 0.000000234 28 6 0.000000867 -0.000000128 0.000000209 29 6 0.000000541 -0.000000125 0.000000177 30 6 0.000000460 -0.000000080 0.000000141 31 6 0.000000969 -0.000000158 0.000000258 32 1 -0.000000988 0.000000370 -0.000000472 33 1 -0.000000106 0.000000355 -0.000000334 34 1 -0.000000338 -0.000000219 0.000000163 35 1 -0.000001153 -0.000000495 0.000000302 36 1 -0.000000248 0.000000052 -0.000000097 37 1 0.000000922 -0.000000039 0.000000152 38 1 0.000001108 -0.000000048 0.000000185 39 1 0.000001290 -0.000000104 0.000000259 40 1 0.000000413 -0.000000141 0.000000171 41 1 0.000000220 -0.000000079 0.000000092 42 1 -0.000000447 0.000000363 -0.000000391 43 1 -0.000000104 0.000000439 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000439 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 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= 1.77D-11 DEPred=-6.47D-12 R=-2.74D+00 Trust test=-2.74D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 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 --- 0.00092 0.00325 0.00432 0.00501 0.00919 Eigenvalues --- 0.01239 0.01497 0.01544 0.01720 0.01797 Eigenvalues --- 0.01825 0.01880 0.01933 0.02031 0.02072 Eigenvalues --- 0.02075 0.02087 0.02137 0.02143 0.02172 Eigenvalues --- 0.02180 0.02185 0.02209 0.02216 0.02231 Eigenvalues --- 0.02297 0.02307 0.02371 0.02490 0.02513 Eigenvalues --- 0.02536 0.03397 0.03911 0.04754 0.04864 Eigenvalues --- 0.05531 0.06214 0.06462 0.07257 0.07332 Eigenvalues --- 0.07892 0.08265 0.09474 0.12504 0.12820 Eigenvalues --- 0.15566 0.15625 0.15822 0.15948 0.15970 Eigenvalues --- 0.15987 0.16002 0.16006 0.16012 0.16133 Eigenvalues --- 0.16239 0.16507 0.19053 0.20881 0.22040 Eigenvalues --- 0.22558 0.22929 0.23289 0.23581 0.23733 Eigenvalues --- 0.23903 0.24292 0.24402 0.24832 0.24910 Eigenvalues --- 0.25050 0.25086 0.25276 0.25870 0.26133 Eigenvalues --- 0.27285 0.28270 0.32192 0.33397 0.34241 Eigenvalues --- 0.34356 0.34772 0.34951 0.35231 0.35315 Eigenvalues --- 0.35367 0.35382 0.35457 0.35544 0.35786 Eigenvalues --- 0.35818 0.35910 0.36324 0.36715 0.39619 Eigenvalues --- 0.40351 0.40625 0.40996 0.41839 0.42474 Eigenvalues --- 0.43496 0.43809 0.44632 0.45481 0.45735 Eigenvalues --- 0.46354 0.46659 0.46776 0.47260 0.48983 Eigenvalues --- 0.49289 0.51225 0.51692 0.52443 0.52484 Eigenvalues --- 0.53696 0.54292 0.54650 0.55555 0.56977 Eigenvalues --- 0.60248 0.66132 1.26791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.84214146D-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= 9.15685432D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004099 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 3.34924 -0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 -0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87682 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78386 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 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-0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.446427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191718 5.345744 7.723915 2 9 0 -0.335867 7.412560 1.483824 3 9 0 2.977739 10.159951 4.812904 4 8 0 2.744266 5.924450 5.047890 5 1 0 1.795633 5.745326 5.010042 6 7 0 5.130055 6.101385 1.596958 7 7 0 4.904453 8.157169 2.514142 8 7 0 4.749714 7.198052 3.451816 9 7 0 1.893994 7.714961 8.751449 10 7 0 -0.118780 9.171736 15.934272 11 6 0 5.130458 7.448863 1.423901 12 6 0 4.882303 5.982314 2.886142 13 6 0 4.434275 7.540902 4.813514 14 6 0 2.940642 7.315773 5.143661 15 6 0 2.029510 8.098639 4.136094 16 6 0 1.210868 7.396441 3.246447 17 6 0 0.444871 8.101612 2.330067 18 6 0 0.410476 9.499385 2.324929 19 6 0 1.256431 10.162285 3.182610 20 6 0 2.068645 9.490689 4.049207 21 6 0 2.590302 7.835849 6.478409 22 6 0 2.218634 7.113598 7.600822 23 6 0 1.744034 5.493611 9.349322 24 6 0 1.636484 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070122 26 6 0 1.072052 6.430096 12.141104 27 6 0 0.716559 6.904111 13.393337 28 6 0 0.546420 8.280087 13.593531 29 6 0 0.737085 9.171734 12.529718 30 6 0 1.092022 8.687483 11.281687 31 6 0 0.179514 8.772715 14.884718 32 1 0 5.308391 7.923441 0.468545 33 1 0 4.790144 5.064124 3.447906 34 1 0 1.201957 6.313935 3.200286 35 1 0 -0.324836 10.004675 1.700597 36 1 0 2.608061 8.912806 6.609430 37 1 0 1.571475 4.612066 9.951378 38 1 0 1.206290 5.361715 12.008425 39 1 0 0.571565 6.216464 14.219356 40 1 0 0.605268 10.236654 12.687986 41 1 0 1.241757 9.368526 10.451419 42 1 0 4.693417 8.588146 4.956376 43 1 0 5.024700 6.919639 5.492266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042666 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771580 4.444904 4.574402 0.966138 0.000000 6 N 6.836989 5.622125 5.607738 4.199074 4.784798 7 N 6.511896 5.392305 3.606614 4.008905 4.659535 8 N 5.312741 5.457301 3.710162 2.862050 3.642125 9 N 2.599549 7.608028 4.760737 4.200623 4.229333 10 N 9.348079 14.558752 11.586623 11.715597 11.607931 11 C 7.262884 5.466774 4.844536 4.599026 5.184930 12 C 5.572120 5.589401 4.979199 3.041004 3.754284 13 C 4.279979 5.818725 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525175 3.619426 2.367745 2.463604 2.521223 16 C 5.021468 2.345099 3.634915 2.786263 2.485638 17 C 6.303957 1.341817 4.100811 4.172986 3.815613 18 C 7.040924 2.370511 3.635548 5.063719 4.818864 19 C 6.685603 3.603092 2.370815 4.863350 4.810382 20 C 5.540686 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804094 2.885388 2.392391 2.675423 22 C 1.772339 6.635700 4.198690 2.864930 2.960277 23 C 1.692405 8.359091 6.623885 4.437162 4.346881 24 C 2.558908 8.498983 6.086599 4.896955 4.846850 25 C 3.991258 9.719115 7.085329 6.355387 6.282191 26 C 4.684125 10.794678 8.440733 7.305180 7.200314 27 C 6.061926 11.966729 9.451839 8.643947 8.531520 28 C 6.765336 12.172757 9.302936 9.132773 9.036694 29 C 6.312678 11.236445 8.096069 8.399487 8.331046 30 C 5.003429 9.983106 6.897047 7.016017 6.963110 31 C 8.189640 13.479599 10.544949 10.557166 10.454002 32 H 8.306538 5.757555 5.413628 5.616147 6.140753 33 H 5.011525 5.970658 5.578125 2.736005 3.445490 34 H 4.730776 2.553061 4.532745 2.438044 1.987708 35 H 8.019915 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098302 2.218004 3.374497 3.640194 37 H 2.425814 9.120317 7.691588 5.209797 5.074577 38 H 4.396402 10.832887 8.828173 7.150601 7.033623 39 H 6.750837 12.823722 10.479604 9.429830 9.302246 40 H 7.147015 11.592863 8.225049 9.030032 8.974398 41 H 4.952220 9.313026 5.952550 6.581590 6.560712 42 H 4.942767 6.223690 2.331245 3.301944 4.059760 43 H 3.934869 6.711650 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016386 6.939914 6.042221 0.000000 10 N 15.573564 14.365309 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806899 14.333071 13 C 3.592012 2.426513 1.439191 4.689419 12.126879 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301432 2.945981 4.633257 12.040087 16 C 4.444998 3.841555 3.550346 5.556361 12.880238 17 C 5.146776 4.463725 4.539428 6.594209 13.657864 18 C 5.860953 4.693951 5.039344 6.832653 13.623570 19 C 5.831824 4.216089 4.589354 6.116196 12.863797 20 C 5.183931 3.489486 3.577875 5.029393 12.088893 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748876 5.846109 4.860838 1.338271 8.896394 23 C 8.481372 7.987646 6.835189 2.305285 7.769186 24 C 8.882293 8.031635 7.017596 1.342297 6.858233 25 C 10.303776 9.337186 8.379366 2.436602 5.387306 26 C 11.302851 10.504688 9.466714 3.717019 4.829369 27 C 12.620534 11.724569 10.732501 4.857053 3.506603 28 C 13.025905 11.906319 11.031449 5.057775 2.591640 29 C 12.175815 10.895324 10.119532 4.211407 3.510483 30 C 10.806831 9.575266 8.769493 2.826848 4.831882 31 C 14.429429 13.256512 12.412798 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598650 14.031370 34 H 4.248034 4.192467 3.664902 5.766905 13.117385 35 H 6.708371 5.605407 6.057636 7.738250 14.259514 36 H 6.276099 4.755606 4.183012 2.555967 9.718816 37 H 9.202059 8.887575 7.683283 3.342425 7.709901 38 H 11.150861 10.565624 9.441586 4.076592 5.628885 39 H 13.420804 12.631401 11.591391 5.821711 3.485850 40 H 12.672216 11.238966 10.569597 4.849338 3.492372 41 H 10.207573 8.825141 8.124726 2.459592 5.652562 42 H 4.202418 2.488933 2.049203 4.796019 12.000500 43 H 3.981716 3.227254 2.077635 4.588695 11.855919 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322916 3.950824 3.587049 2.568665 1.398115 17 C 4.816839 4.948883 4.732573 3.842228 2.402669 18 C 5.224435 5.716816 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430597 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837066 5.532011 3.586188 2.569010 3.606996 23 C 8.837600 7.201407 5.657063 4.737060 5.834845 24 C 9.032479 7.622648 5.701276 4.792940 5.749097 25 C 10.393782 9.047213 7.018446 6.159527 7.020465 26 C 11.505085 10.018624 8.138305 7.296592 8.232918 27 C 12.768973 11.340383 9.372315 8.554132 9.425884 28 C 13.030895 11.778278 9.630707 8.835299 9.574737 29 C 12.066863 10.970588 8.710261 7.928058 8.560072 30 C 10.724696 9.600487 7.370385 6.555483 7.230846 31 C 14.403403 13.185917 11.002250 10.229111 10.927479 32 H 1.081476 3.129585 4.448502 5.275624 4.922669 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458332 3.708585 3.815211 2.793458 2.178474 35 H 6.030668 6.685746 6.197545 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666004 7.921914 6.570491 5.683203 6.795846 38 H 11.479871 9.854657 8.181412 7.345156 8.375085 39 H 13.639134 12.127614 10.254000 9.444006 10.360519 40 H 12.455069 11.509500 9.161642 8.420354 8.929414 41 H 10.015148 9.052813 6.731891 5.939049 6.489723 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541397 4.677845 4.976986 4.248977 2.985237 22 C 4.478412 5.648297 6.066009 5.453524 4.276334 23 C 6.414835 7.599963 8.195529 7.750008 6.646294 24 C 6.522319 7.602240 7.965682 7.355252 6.286825 25 C 7.824291 8.813569 9.054570 8.386451 7.395047 26 C 8.948073 9.972149 10.306091 9.706588 8.708572 27 C 10.170846 11.131207 11.372721 10.731548 9.789346 28 C 10.405982 11.265335 11.335191 10.603493 9.740475 29 C 9.463364 10.259797 10.215270 9.413785 8.590335 30 C 8.139164 8.994084 9.019269 8.233901 7.342187 31 C 11.764658 12.575375 12.582913 11.833427 11.022369 32 H 4.978370 5.210646 5.469857 5.366279 5.076747 33 H 4.276856 5.418237 6.333570 6.208764 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944764 4.863164 4.850815 3.889884 2.679489 37 H 7.269036 8.457573 9.132170 8.759019 7.673576 38 H 8.995131 10.087487 10.560480 10.047040 9.007843 39 H 11.054672 12.038480 12.340215 11.740882 10.788592 40 H 9.878067 10.576890 10.391076 9.527944 8.793546 41 H 7.470053 8.258114 8.169945 7.312035 6.456546 42 H 4.058591 5.018401 5.108664 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534174 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103099 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873041 10.022684 11.363854 33 H 4.658939 5.297143 6.655071 7.248929 8.694843 34 H 3.871668 4.586700 6.227153 6.565222 7.933199 35 H 6.002443 7.045582 9.117726 8.853361 9.876908 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214331 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879148 5.061070 4.654551 3.405393 40 H 6.947164 6.183500 5.911000 4.625114 3.405616 41 H 4.466821 3.763628 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129681 5.934274 7.125797 43 H 2.781763 3.515342 5.260533 5.426770 6.739633 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507009 13.754062 13.966704 12.958665 11.631233 33 H 9.553103 10.903727 11.457981 10.760068 9.390047 34 H 8.942516 10.221654 10.597879 9.768390 8.423471 35 H 11.123538 12.141589 12.048866 10.912898 9.774445 36 H 6.254805 7.323526 7.309471 6.214291 4.917228 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330172 9.478063 9.586080 8.564383 7.279387 43 H 7.750491 8.999291 9.356084 8.542910 7.218631 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876810 4.161834 0.000000 34 H 11.984029 5.188036 3.807680 0.000000 35 H 13.251157 6.130475 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437746 4.511488 5.821573 37 H 6.602000 10.716990 7.270443 6.972098 10.037511 38 H 4.578455 12.512335 9.285207 8.859462 11.408451 39 H 2.670361 14.643637 11.625336 11.037518 13.110050 40 H 2.673951 13.296055 11.386279 10.283979 11.029127 41 H 4.597553 10.875825 8.953666 7.868358 8.912676 42 H 10.907858 4.578281 3.834523 4.521745 6.147317 43 H 10.729766 5.130875 2.770806 4.498156 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612440 2.219635 0.000000 39 H 8.326376 4.667927 2.453912 0.000000 40 H 6.535488 6.329184 4.958635 4.302111 0.000000 41 H 4.103090 4.794025 4.298844 4.958024 2.482135 42 H 2.680802 7.106742 8.503018 10.412364 8.899907 43 H 3.325795 6.093713 7.711531 9.822777 9.072615 41 42 43 41 H 0.000000 42 H 6.535935 0.000000 43 H 6.700814 1.783491 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): 0.3176243 0.0584395 0.0553716 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 2805.3679708353 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000055 0.000032 -0.000018 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2253 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2474 1730. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 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 0.000000475 -0.000000025 0.000000081 2 9 -0.000000742 -0.000000497 0.000000381 3 9 -0.000000707 0.000000079 -0.000000148 4 8 -0.000000058 -0.000000005 -0.000000085 5 1 0.000000061 -0.000000089 0.000000114 6 7 -0.000000546 0.000000341 -0.000000382 7 7 -0.000000732 0.000000394 -0.000000440 8 7 -0.000000457 0.000000325 -0.000000383 9 7 0.000000233 -0.000000021 0.000000037 10 7 0.000001052 -0.000000173 0.000000327 11 6 -0.000000769 0.000000379 -0.000000395 12 6 -0.000000311 0.000000325 -0.000000411 13 6 -0.000000339 0.000000295 -0.000000332 14 6 -0.000000121 0.000000150 -0.000000168 15 6 -0.000000448 -0.000000148 0.000000116 16 6 -0.000000527 -0.000000219 0.000000094 17 6 -0.000000761 -0.000000427 0.000000197 18 6 -0.000000980 -0.000000351 0.000000234 19 6 -0.000000947 -0.000000165 0.000000081 20 6 -0.000000712 -0.000000039 -0.000000058 21 6 -0.000000127 0.000000091 -0.000000146 22 6 0.000000127 0.000000014 0.000000116 23 6 0.000000680 0.000000062 0.000000077 24 6 0.000000572 -0.000000114 0.000000138 25 6 0.000000632 -0.000000075 0.000000114 26 6 0.000000969 -0.000000071 0.000000131 27 6 0.000001032 -0.000000124 0.000000233 28 6 0.000000859 -0.000000129 0.000000234 29 6 0.000000584 -0.000000082 0.000000172 30 6 0.000000461 -0.000000116 0.000000123 31 6 0.000000983 -0.000000165 0.000000244 32 1 -0.000000996 0.000000370 -0.000000455 33 1 -0.000000105 0.000000358 -0.000000321 34 1 -0.000000341 -0.000000235 0.000000190 35 1 -0.000001151 -0.000000508 0.000000323 36 1 -0.000000255 0.000000104 -0.000000091 37 1 0.000000920 0.000000011 0.000000108 38 1 0.000001084 -0.000000024 0.000000192 39 1 0.000001279 -0.000000102 0.000000253 40 1 0.000000423 -0.000000132 0.000000175 41 1 0.000000240 -0.000000072 0.000000107 42 1 -0.000000433 0.000000377 -0.000000395 43 1 -0.000000104 0.000000431 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 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= 4.55D-13 DEPred=-8.45D-12 R=-5.38D-02 Trust test=-5.38D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00085 0.00324 0.00432 0.00516 0.00916 Eigenvalues --- 0.01238 0.01494 0.01544 0.01718 0.01798 Eigenvalues --- 0.01825 0.01873 0.01948 0.02031 0.02071 Eigenvalues --- 0.02075 0.02077 0.02137 0.02143 0.02168 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02224 Eigenvalues --- 0.02298 0.02308 0.02373 0.02490 0.02514 Eigenvalues --- 0.02539 0.03401 0.03922 0.04765 0.04864 Eigenvalues --- 0.05530 0.06206 0.06472 0.07262 0.07375 Eigenvalues --- 0.07899 0.08268 0.09479 0.12535 0.12840 Eigenvalues --- 0.15585 0.15645 0.15831 0.15949 0.15967 Eigenvalues --- 0.15987 0.16002 0.16006 0.16013 0.16129 Eigenvalues --- 0.16234 0.16510 0.19067 0.20906 0.22041 Eigenvalues --- 0.22554 0.22935 0.23301 0.23572 0.23733 Eigenvalues --- 0.23900 0.24301 0.24410 0.24833 0.24908 Eigenvalues --- 0.25052 0.25086 0.25283 0.25869 0.26110 Eigenvalues --- 0.27294 0.28280 0.32209 0.33406 0.34256 Eigenvalues --- 0.34359 0.34764 0.34952 0.35232 0.35319 Eigenvalues --- 0.35367 0.35384 0.35458 0.35545 0.35787 Eigenvalues --- 0.35829 0.35911 0.36322 0.36725 0.39625 Eigenvalues --- 0.40287 0.40682 0.40996 0.41834 0.42475 Eigenvalues --- 0.43480 0.43821 0.44640 0.45487 0.45736 Eigenvalues --- 0.46339 0.46660 0.46779 0.47261 0.48978 Eigenvalues --- 0.49278 0.51184 0.51690 0.52423 0.52471 Eigenvalues --- 0.53686 0.54322 0.54642 0.55569 0.56980 Eigenvalues --- 0.60263 0.66170 1.26796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.98096378D-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= 8.48347407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002952 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87682 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00914 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96293 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06669 -0.00000 0.00000 -0.00004 -0.00004 -3.06673 D80 0.07447 -0.00000 0.00000 -0.00004 -0.00004 0.07442 D81 0.08718 -0.00000 0.00000 -0.00005 -0.00005 0.08714 D82 -3.05485 -0.00000 0.00000 -0.00004 -0.00004 -3.05489 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.239719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345743 7.723917 2 9 0 -0.335878 7.412538 1.483843 3 9 0 2.977732 10.159951 4.812900 4 8 0 2.744284 5.924449 5.047892 5 1 0 1.795652 5.745319 5.010047 6 7 0 5.130060 6.101397 1.596952 7 7 0 4.904445 8.157180 2.514134 8 7 0 4.749717 7.198062 3.451810 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118788 9.171741 15.934266 11 6 0 5.130451 7.448875 1.423893 12 6 0 4.882314 5.982325 2.886137 13 6 0 4.434282 7.540912 4.813509 14 6 0 2.940651 7.315773 5.143661 15 6 0 2.029510 8.098633 4.136098 16 6 0 1.210867 7.396429 3.246457 17 6 0 0.444861 8.101595 2.330081 18 6 0 0.410457 9.499368 2.324942 19 6 0 1.256414 10.162274 3.182616 20 6 0 2.068636 9.490683 4.049209 21 6 0 2.590311 7.835849 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744043 5.493610 9.349323 24 6 0 1.636488 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072000 6.430092 12.141090 27 6 0 0.716505 6.904110 13.393322 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737131 9.171740 12.529726 30 6 0 1.092070 8.687488 11.281696 31 6 0 0.179507 8.772719 14.884713 32 1 0 5.308376 7.923453 0.468536 33 1 0 4.790164 5.064135 3.447902 34 1 0 1.201961 6.313923 3.200297 35 1 0 -0.324862 10.004652 1.700614 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571489 4.612065 9.951379 38 1 0 1.206195 5.361708 12.008403 39 1 0 0.571470 6.216459 14.219331 40 1 0 0.605353 10.236663 12.688002 41 1 0 1.241844 9.368533 10.451437 42 1 0 4.693418 8.588157 4.956369 43 1 0 5.024712 6.919653 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042655 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622132 5.607735 4.199074 4.784797 7 N 6.511899 5.392308 3.606610 4.008904 4.659534 8 N 5.312746 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608016 4.760738 4.200624 4.229331 10 N 9.348080 14.558731 11.586621 11.715598 11.607929 11 C 7.262887 5.466779 4.844532 4.599025 5.184929 12 C 5.572126 5.589407 4.979197 3.041004 3.754284 13 C 4.279985 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815612 18 C 7.040914 2.370511 3.635548 5.063719 4.818863 19 C 6.685597 3.603093 2.370816 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675422 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359075 6.623886 4.437163 4.346876 24 C 2.558908 8.498967 6.086600 4.896956 4.846847 25 C 3.991258 9.719097 7.085329 6.355388 6.282187 26 C 4.684125 10.794639 8.440736 7.305181 7.200303 27 C 6.061927 11.966692 9.451842 8.643948 8.531510 28 C 6.765337 12.172737 9.302935 9.132773 9.036691 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963115 31 C 8.189640 13.479579 10.544947 10.557167 10.453999 32 H 8.306541 5.757560 5.413624 5.616145 6.140751 33 H 5.011533 5.970665 5.578124 2.736007 3.445492 34 H 4.730767 2.553061 4.532745 2.438044 1.987706 35 H 8.019904 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218004 3.374497 3.640195 37 H 2.425814 9.120300 7.691588 5.209797 5.074571 38 H 4.396403 10.832832 8.828179 7.150602 7.033605 39 H 6.750837 12.823671 10.479608 9.429830 9.302231 40 H 7.147016 11.592877 8.225042 9.030033 8.974407 41 H 4.952221 9.313049 5.952542 6.581591 6.560725 42 H 4.942772 6.223692 2.331243 3.301944 4.059760 43 H 3.934878 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689423 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301432 2.945982 4.633252 12.040079 16 C 4.445003 3.841557 3.550349 5.556353 12.880225 17 C 5.146782 4.463727 4.539431 6.594198 13.657846 18 C 5.860958 4.693952 5.039347 6.832642 13.623551 19 C 5.831826 4.216089 4.589355 6.116188 12.863783 20 C 5.183931 3.489484 3.577875 5.029388 12.088885 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337189 8.379371 2.436601 5.387306 26 C 11.302864 10.504701 9.466729 3.717020 4.829369 27 C 12.620546 11.724580 10.732515 4.857053 3.506603 28 C 13.025909 11.906321 11.031453 5.057774 2.591640 29 C 12.175811 10.895317 10.119526 4.211405 3.510483 30 C 10.806827 9.575259 8.769487 2.826846 4.831882 31 C 14.429433 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248040 4.192470 3.664906 5.766897 13.117373 35 H 6.708378 5.605410 6.057639 7.738236 14.259490 36 H 6.276098 4.755604 4.183011 2.555968 9.718814 37 H 9.202064 8.887579 7.683288 3.342425 7.709904 38 H 11.150882 10.565645 9.441612 4.076595 5.628884 39 H 13.420821 12.631418 11.591411 5.821712 3.485850 40 H 12.672206 11.238952 10.569584 4.849336 3.492372 41 H 10.207562 8.825124 8.124709 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588702 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765589 2.559857 1.567875 0.000000 16 C 4.322919 3.950829 3.587050 2.568665 1.398115 17 C 4.816842 4.948888 4.732574 3.842228 2.402669 18 C 5.224438 5.716820 5.120516 4.372087 2.804225 19 C 5.046167 5.541392 4.430598 3.845116 2.401129 20 C 4.520616 4.645223 3.159437 2.586207 1.395307 21 C 5.670114 4.646854 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837604 7.201414 5.657069 4.737060 5.834839 24 C 9.032482 7.622654 5.701282 4.792940 5.749091 25 C 10.393785 9.047219 7.018452 6.159527 7.020458 26 C 11.505096 10.018640 8.138323 7.296595 8.232906 27 C 12.768983 11.340397 9.372331 8.554134 9.425872 28 C 13.030897 11.778283 9.630712 8.835299 9.574730 29 C 12.066857 10.970584 8.710254 7.928056 8.560070 30 C 10.724689 9.600483 7.370378 6.555481 7.230845 31 C 14.403405 13.185921 11.002255 10.229111 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922669 33 H 3.146330 1.080344 2.850607 3.371376 4.159688 34 H 4.458336 3.708592 3.815213 2.793459 2.178474 35 H 6.030673 6.685751 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921920 6.570497 5.683203 6.795839 38 H 11.479891 9.854682 8.181441 7.345161 8.375070 39 H 13.639149 12.127633 10.254023 9.444009 10.360504 40 H 12.455056 11.509490 9.161628 8.420351 8.929416 41 H 10.015134 9.052801 6.731872 5.939045 6.489728 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066000 5.453519 4.276330 23 C 6.414824 7.599949 8.195515 7.749998 6.646289 24 C 6.522309 7.602226 7.965668 7.355242 6.286820 25 C 7.824279 8.813553 9.054554 8.386439 7.395041 26 C 8.948049 9.972117 10.306059 9.706567 8.708561 27 C 10.170823 11.131176 11.372690 10.731526 9.789335 28 C 10.405970 11.265318 11.335172 10.603479 9.740467 29 C 9.463363 10.259795 10.215267 9.413781 8.590332 30 C 8.139165 8.994085 9.019268 8.233899 7.342185 31 C 11.764645 12.575358 12.582894 11.833413 11.022361 32 H 4.978372 5.210649 5.469859 5.366279 5.076745 33 H 4.276862 5.418242 6.333574 6.208767 5.230928 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269024 8.457559 9.132156 8.759009 7.673570 38 H 8.995099 10.087444 10.560438 10.047013 9.007831 39 H 11.054643 12.038440 12.340175 11.740855 10.788579 40 H 9.878074 10.576900 10.391083 9.527947 8.793545 41 H 7.470066 8.258132 8.169960 7.312044 6.456550 42 H 4.058593 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330051 5.216517 4.266619 2.795670 29 C 6.468177 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814847 9.873043 10.022687 11.363856 33 H 4.658940 5.297147 6.655079 7.248936 8.694850 34 H 3.871665 4.586693 6.227141 6.565211 7.933188 35 H 6.002438 7.045572 9.117709 8.853344 9.876887 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716134 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911002 4.625114 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129687 5.934281 7.125803 43 H 2.781765 3.515349 5.260544 5.426781 6.739644 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507019 13.754071 13.966705 12.958658 11.631227 33 H 9.553120 10.903742 11.457988 10.760066 9.390044 34 H 8.942492 10.221632 10.597867 9.768389 8.423473 35 H 11.123499 12.141550 12.048843 10.912893 9.774444 36 H 6.254808 7.323528 7.309470 6.214286 4.917224 37 H 2.889558 4.222729 5.269766 5.304212 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330193 9.478081 9.586085 8.564374 7.279377 43 H 7.750519 8.999316 9.356093 8.542903 7.218621 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876817 4.161834 0.000000 34 H 11.984017 5.188039 3.807687 0.000000 35 H 13.251133 6.130480 7.322924 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511487 5.821569 37 H 6.602003 10.716993 7.270451 6.972086 10.037493 38 H 4.578454 12.512353 9.285234 8.859428 11.408399 39 H 2.670362 14.643650 11.625357 11.037488 13.110000 40 H 2.673952 13.296042 11.386270 10.283987 11.029135 41 H 4.597553 10.875811 8.953655 7.868371 8.912694 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729774 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535480 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503051 10.412390 8.899887 43 H 3.325794 6.093723 7.711575 9.822812 9.072597 41 42 43 41 H 0.000000 42 H 6.535910 0.000000 43 H 6.700787 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681643517 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000039 -0.000023 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3318 225. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000471 0.000000022 0.000000092 2 9 -0.000000751 -0.000000496 0.000000378 3 9 -0.000000680 0.000000120 -0.000000156 4 8 0.000000037 0.000000075 -0.000000035 5 1 -0.000000015 -0.000000097 0.000000081 6 7 -0.000000534 0.000000387 -0.000000409 7 7 -0.000000714 0.000000331 -0.000000414 8 7 -0.000000452 0.000000336 -0.000000318 9 7 0.000000253 -0.000000004 0.000000075 10 7 0.000001065 -0.000000186 0.000000294 11 6 -0.000000776 0.000000353 -0.000000457 12 6 -0.000000332 0.000000363 -0.000000374 13 6 -0.000000298 0.000000308 -0.000000324 14 6 -0.000000217 0.000000070 -0.000000123 15 6 -0.000000470 -0.000000098 0.000000010 16 6 -0.000000525 -0.000000224 0.000000122 17 6 -0.000000765 -0.000000328 0.000000237 18 6 -0.000000963 -0.000000415 0.000000210 19 6 -0.000000981 -0.000000197 0.000000046 20 6 -0.000000756 -0.000000091 -0.000000015 21 6 -0.000000092 0.000000024 -0.000000054 22 6 0.000000183 0.000000023 -0.000000020 23 6 0.000000690 -0.000000016 0.000000093 24 6 0.000000497 -0.000000044 0.000000052 25 6 0.000000671 -0.000000066 0.000000146 26 6 0.000000940 -0.000000059 0.000000170 27 6 0.000001073 -0.000000108 0.000000221 28 6 0.000000865 -0.000000134 0.000000222 29 6 0.000000550 -0.000000109 0.000000163 30 6 0.000000471 -0.000000098 0.000000127 31 6 0.000000960 -0.000000146 0.000000288 32 1 -0.000000988 0.000000373 -0.000000469 33 1 -0.000000105 0.000000344 -0.000000326 34 1 -0.000000334 -0.000000223 0.000000164 35 1 -0.000001133 -0.000000502 0.000000319 36 1 -0.000000254 0.000000081 -0.000000094 37 1 0.000000925 -0.000000022 0.000000138 38 1 0.000001101 -0.000000044 0.000000189 39 1 0.000001284 -0.000000104 0.000000266 40 1 0.000000414 -0.000000128 0.000000177 41 1 0.000000222 -0.000000074 0.000000096 42 1 -0.000000448 0.000000375 -0.000000386 43 1 -0.000000091 0.000000427 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000014 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= -2.00D-11 DEPred=-4.24D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00324 0.00432 0.00501 0.00908 Eigenvalues --- 0.01237 0.01497 0.01544 0.01719 0.01797 Eigenvalues --- 0.01825 0.01877 0.01942 0.02031 0.02072 Eigenvalues --- 0.02075 0.02085 0.02137 0.02143 0.02169 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02229 Eigenvalues --- 0.02297 0.02309 0.02373 0.02490 0.02515 Eigenvalues --- 0.02539 0.03411 0.03938 0.04761 0.04867 Eigenvalues --- 0.05528 0.06212 0.06466 0.07251 0.07365 Eigenvalues --- 0.07902 0.08266 0.09479 0.12520 0.12826 Eigenvalues --- 0.15565 0.15639 0.15824 0.15948 0.15966 Eigenvalues --- 0.15987 0.16002 0.16006 0.16013 0.16122 Eigenvalues --- 0.16236 0.16508 0.19061 0.20906 0.22040 Eigenvalues --- 0.22556 0.22933 0.23300 0.23560 0.23714 Eigenvalues --- 0.23901 0.24309 0.24401 0.24844 0.24912 Eigenvalues --- 0.25054 0.25085 0.25291 0.25867 0.26088 Eigenvalues --- 0.27306 0.28290 0.32222 0.33417 0.34258 Eigenvalues --- 0.34365 0.34760 0.34953 0.35232 0.35318 Eigenvalues --- 0.35366 0.35382 0.35458 0.35546 0.35796 Eigenvalues --- 0.35828 0.35913 0.36340 0.36732 0.39588 Eigenvalues --- 0.40354 0.40654 0.40995 0.41836 0.42476 Eigenvalues --- 0.43469 0.43806 0.44622 0.45488 0.45754 Eigenvalues --- 0.46332 0.46655 0.46776 0.47245 0.48980 Eigenvalues --- 0.49254 0.51202 0.51669 0.52440 0.52512 Eigenvalues --- 0.53507 0.54340 0.54606 0.55572 0.56972 Eigenvalues --- 0.60272 0.66152 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.21617515D-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= 8.98186542D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 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D82 -3.05489 0.00000 0.00000 0.00004 0.00004 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.837548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191721 5.345743 7.723916 2 9 0 -0.335870 7.412556 1.483829 3 9 0 2.977738 10.159951 4.812903 4 8 0 2.744270 5.924450 5.047890 5 1 0 1.795637 5.745325 5.010043 6 7 0 5.130057 6.101387 1.596957 7 7 0 4.904452 8.157171 2.514140 8 7 0 4.749715 7.198054 3.451814 9 7 0 1.893995 7.714960 8.751448 10 7 0 -0.118782 9.171738 15.934270 11 6 0 5.130457 7.448865 1.423899 12 6 0 4.882305 5.982316 2.886141 13 6 0 4.434277 7.540904 4.813513 14 6 0 2.940644 7.315773 5.143661 15 6 0 2.029510 8.098638 4.136095 16 6 0 1.210868 7.396439 3.246450 17 6 0 0.444869 8.101609 2.330071 18 6 0 0.410472 9.499382 2.324932 19 6 0 1.256428 10.162283 3.182612 20 6 0 2.068643 9.490687 4.049207 21 6 0 2.590304 7.835849 6.478409 22 6 0 2.218636 7.113598 7.600822 23 6 0 1.744036 5.493611 9.349322 24 6 0 1.636484 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072042 6.430095 12.141101 27 6 0 0.716548 6.904111 13.393334 28 6 0 0.546419 8.280088 13.593530 29 6 0 0.737093 9.171735 12.529720 30 6 0 1.092031 8.687484 11.281689 31 6 0 0.179513 8.772715 14.884717 32 1 0 5.308389 7.923443 0.468543 33 1 0 4.790148 5.064126 3.447905 34 1 0 1.201958 6.313933 3.200288 35 1 0 -0.324842 10.004670 1.700601 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571478 4.612066 9.951378 38 1 0 1.206271 5.361713 12.008421 39 1 0 0.571547 6.216463 14.219351 40 1 0 0.605284 10.236656 12.687989 41 1 0 1.241773 9.368527 10.451422 42 1 0 4.693417 8.588148 4.956374 43 1 0 5.024702 6.919642 5.492265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042664 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444904 4.574402 0.966138 0.000000 6 N 6.836990 5.622127 5.607738 4.199074 4.784798 7 N 6.511897 5.392306 3.606614 4.008905 4.659535 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608025 4.760737 4.200624 4.229333 10 N 9.348079 14.558747 11.586622 11.715597 11.607931 11 C 7.262885 5.466776 4.844536 4.599026 5.184930 12 C 5.572121 5.589402 4.979199 3.041003 3.754284 13 C 4.279980 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021467 2.345099 3.634915 2.786263 2.485638 17 C 6.303955 1.341817 4.100811 4.172986 3.815613 18 C 7.040922 2.370511 3.635548 5.063719 4.818863 19 C 6.685602 3.603092 2.370816 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635698 4.198690 2.864931 2.960277 23 C 1.692405 8.359088 6.623885 4.437162 4.346880 24 C 2.558908 8.498979 6.086599 4.896955 4.846849 25 C 3.991258 9.719111 7.085329 6.355388 6.282190 26 C 4.684125 10.794670 8.440734 7.305180 7.200312 27 C 6.061926 11.966721 9.451840 8.643947 8.531517 28 C 6.765336 12.172753 9.302936 9.132773 9.036693 29 C 6.312678 11.236444 8.096068 8.399487 8.331047 30 C 5.003429 9.983106 6.897046 7.016017 6.963110 31 C 8.189640 13.479594 10.544948 10.557166 10.454001 32 H 8.306539 5.757557 5.413628 5.616146 6.140753 33 H 5.011527 5.970659 5.578125 2.736005 3.445490 34 H 4.730775 2.553061 4.532745 2.438044 1.987708 35 H 8.019913 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120313 7.691588 5.209797 5.074576 38 H 4.396402 10.832875 8.828174 7.150601 7.033619 39 H 6.750837 12.823711 10.479605 9.429830 9.302243 40 H 7.147015 11.592865 8.225048 9.030033 8.974400 41 H 4.952220 9.313030 5.952548 6.581590 6.560715 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934871 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633256 12.040085 16 C 4.445000 3.841556 3.550347 5.556359 12.880235 17 C 5.146778 4.463726 4.539429 6.594206 13.657860 18 C 5.860955 4.693952 5.039345 6.832650 13.623566 19 C 5.831825 4.216090 4.589355 6.116194 12.863794 20 C 5.183931 3.489486 3.577875 5.029392 12.088891 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481374 7.987647 6.835191 2.305284 7.769186 24 C 8.882294 8.031636 7.017597 1.342297 6.858233 25 C 10.303777 9.337187 8.379367 2.436601 5.387306 26 C 11.302854 10.504691 9.466717 3.717019 4.829369 27 C 12.620536 11.724571 10.732504 4.857053 3.506603 28 C 13.025906 11.906320 11.031450 5.057775 2.591640 29 C 12.175815 10.895323 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429430 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437797 33 H 2.148827 3.232942 2.134314 6.598651 14.031372 34 H 4.248036 4.192469 3.664903 5.766903 13.117382 35 H 6.708374 5.605409 6.057637 7.738246 14.259508 36 H 6.276099 4.755606 4.183012 2.555967 9.718816 37 H 9.202060 8.887576 7.683284 3.342425 7.709902 38 H 11.150865 10.565628 9.441591 4.076592 5.628885 39 H 13.420808 12.631405 11.591395 5.821711 3.485850 40 H 12.672214 11.238964 10.569595 4.849338 3.492372 41 H 10.207571 8.825138 8.124723 2.459591 5.652562 42 H 4.202418 2.488933 2.049203 4.796020 12.000502 43 H 3.981716 3.227254 2.077635 4.588697 11.855920 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322917 3.950825 3.587049 2.568665 1.398115 17 C 4.816841 4.948885 4.732573 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520618 4.645223 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837067 5.532012 3.586189 2.569010 3.606995 23 C 8.837601 7.201408 5.657064 4.737060 5.834844 24 C 9.032480 7.622649 5.701277 4.792940 5.749096 25 C 10.393783 9.047214 7.018447 6.159527 7.020463 26 C 11.505087 10.018627 8.138308 7.296593 8.232916 27 C 12.768975 11.340386 9.372318 8.554132 9.425882 28 C 13.030896 11.778279 9.630708 8.835299 9.574736 29 C 12.066862 10.970587 8.710260 7.928058 8.560071 30 C 10.724695 9.600487 7.370384 6.555483 7.230845 31 C 14.403404 13.185918 11.002251 10.229111 10.927477 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458333 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685748 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666005 7.921915 6.570492 5.683203 6.795844 38 H 11.479875 9.854662 8.181418 7.345157 8.375082 39 H 13.639137 12.127618 10.254005 9.444006 10.360516 40 H 12.455067 11.509498 9.161640 8.420354 8.929414 41 H 10.015145 9.052811 6.731888 5.939049 6.489724 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976985 4.248977 2.985237 22 C 4.478410 5.648295 6.066007 5.453523 4.276333 23 C 6.414833 7.599959 8.195526 7.750006 6.646293 24 C 6.522317 7.602237 7.965679 7.355249 6.286824 25 C 7.824288 8.813565 9.054566 8.386448 7.395045 26 C 8.948068 9.972142 10.306083 9.706583 8.708569 27 C 10.170841 11.131200 11.372714 10.731543 9.789343 28 C 10.405979 11.265331 11.335186 10.603490 9.740473 29 C 9.463363 10.259795 10.215269 9.413783 8.590334 30 C 8.139164 8.994083 9.019267 8.233900 7.342186 31 C 11.764655 12.575371 12.582908 11.833424 11.022367 32 H 4.978371 5.210648 5.469859 5.366280 5.076748 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863164 4.850814 3.889883 2.679489 37 H 7.269033 8.457570 9.132167 8.759017 7.673574 38 H 8.995125 10.087478 10.560471 10.047034 9.007840 39 H 11.054666 12.038472 12.340206 11.740876 10.788589 40 H 9.878068 10.576891 10.391076 9.527944 8.793545 41 H 7.470055 8.258117 8.169946 7.312036 6.456547 42 H 4.058591 5.018401 5.108665 4.175768 2.920098 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873041 10.022685 11.363854 33 H 4.658939 5.297144 6.655072 7.248930 8.694844 34 H 3.871667 4.586698 6.227150 6.565219 7.933197 35 H 6.002442 7.045579 9.117722 8.853357 9.876903 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716136 2.745962 2.165688 39 H 8.162106 6.879148 5.061069 4.654551 3.405393 40 H 6.947163 6.183499 5.911001 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910492 6.129682 5.934276 7.125799 43 H 2.781764 3.515344 5.260535 5.426773 6.739636 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507011 13.754064 13.966705 12.958664 11.631232 33 H 9.553106 10.903730 11.457982 10.760068 9.390046 34 H 8.942511 10.221650 10.597876 9.768389 8.423471 35 H 11.123529 12.141580 12.048860 10.912895 9.774443 36 H 6.254806 7.323526 7.309471 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330177 9.478067 9.586081 8.564381 7.279386 43 H 7.750497 8.999296 9.356085 8.542908 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876811 4.161835 0.000000 34 H 11.984026 5.188037 3.807681 0.000000 35 H 13.251151 6.130478 7.322920 4.266348 0.000000 36 H 8.625419 6.780936 5.437746 4.511488 5.821571 37 H 6.602000 10.716991 7.270444 6.972095 10.037506 38 H 4.578455 12.512338 9.285212 8.859455 11.408440 39 H 2.670362 14.643640 11.625340 11.037512 13.110039 40 H 2.673952 13.296053 11.386277 10.283980 11.029127 41 H 4.597553 10.875823 8.953664 7.868360 8.912678 42 H 10.907859 4.578281 3.834523 4.521746 6.147318 43 H 10.729767 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219633 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794025 4.298844 4.958024 2.482135 42 H 2.680802 7.106743 8.503025 10.412370 8.899903 43 H 3.325795 6.093715 7.711540 9.822784 9.072612 41 42 43 41 H 0.000000 42 H 6.535931 0.000000 43 H 6.700809 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3679748335 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1908 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2000 722. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 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 0.000000492 0.000000098 -0.000000019 2 9 -0.000000812 -0.000000561 0.000000301 3 9 -0.000000726 0.000000071 -0.000000163 4 8 -0.000000158 0.000000033 -0.000000066 5 1 0.000000130 -0.000000113 0.000000095 6 7 -0.000000533 0.000000292 -0.000000434 7 7 -0.000000745 0.000000276 -0.000000352 8 7 -0.000000428 0.000000352 -0.000000473 9 7 0.000000333 -0.000000048 -0.000000316 10 7 0.000001074 -0.000000200 0.000000250 11 6 -0.000000778 0.000000448 -0.000000393 12 6 -0.000000332 0.000000397 -0.000000271 13 6 -0.000000293 0.000000325 -0.000000287 14 6 -0.000000224 0.000000287 0.000000108 15 6 -0.000000532 -0.000000126 -0.000000013 16 6 -0.000000378 -0.000000136 0.000000265 17 6 -0.000000722 -0.000000494 0.000000271 18 6 -0.000001062 -0.000000493 0.000000123 19 6 -0.000000866 0.000000237 0.000000161 20 6 -0.000000666 -0.000000393 0.000000006 21 6 -0.000000180 0.000000025 -0.000000002 22 6 0.000000205 0.000000202 -0.000000068 23 6 0.000000719 -0.000000155 0.000000005 24 6 0.000000548 0.000000116 0.000000170 25 6 0.000000612 0.000000005 0.000000183 26 6 0.000000919 -0.000000125 0.000000291 27 6 0.000000996 0.000000048 0.000000289 28 6 0.000000857 -0.000000107 0.000000237 29 6 0.000000572 -0.000000192 0.000000286 30 6 0.000000449 0.000000022 0.000000164 31 6 0.000001007 -0.000000203 0.000000155 32 1 -0.000000992 0.000000371 -0.000000482 33 1 -0.000000096 0.000000365 -0.000000350 34 1 -0.000000350 -0.000000200 0.000000165 35 1 -0.000001190 -0.000000464 0.000000287 36 1 -0.000000244 -0.000000109 -0.000000105 37 1 0.000000888 -0.000000128 0.000000226 38 1 0.000001081 -0.000000101 0.000000156 39 1 0.000001267 -0.000000106 0.000000213 40 1 0.000000453 -0.000000174 0.000000155 41 1 0.000000262 -0.000000094 0.000000102 42 1 -0.000000442 0.000000279 -0.000000415 43 1 -0.000000117 0.000000470 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000067 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= 1.68D-11 DEPred=-2.84D-12 R=-5.93D+00 Trust test=-5.93D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00076 0.00332 0.00433 0.00536 0.00905 Eigenvalues --- 0.01236 0.01492 0.01544 0.01717 0.01798 Eigenvalues --- 0.01826 0.01867 0.01952 0.02030 0.02072 Eigenvalues --- 0.02075 0.02076 0.02137 0.02143 0.02160 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02220 Eigenvalues --- 0.02302 0.02309 0.02374 0.02491 0.02515 Eigenvalues --- 0.02540 0.03416 0.03941 0.04797 0.04869 Eigenvalues --- 0.05529 0.06216 0.06473 0.07273 0.07464 Eigenvalues --- 0.07908 0.08266 0.09476 0.12637 0.12947 Eigenvalues --- 0.15598 0.15656 0.15827 0.15947 0.15969 Eigenvalues --- 0.15988 0.16002 0.16006 0.16015 0.16114 Eigenvalues --- 0.16234 0.16517 0.19082 0.20929 0.22041 Eigenvalues --- 0.22552 0.22936 0.23316 0.23577 0.23711 Eigenvalues --- 0.23892 0.24316 0.24413 0.24833 0.24909 Eigenvalues --- 0.25055 0.25083 0.25285 0.25867 0.26070 Eigenvalues --- 0.27270 0.28302 0.32273 0.33433 0.34268 Eigenvalues --- 0.34365 0.34787 0.34950 0.35234 0.35309 Eigenvalues --- 0.35368 0.35387 0.35457 0.35547 0.35800 Eigenvalues --- 0.35819 0.35914 0.36370 0.36717 0.39609 Eigenvalues --- 0.40261 0.40689 0.41007 0.41870 0.42475 Eigenvalues --- 0.43645 0.43894 0.44633 0.45478 0.45738 Eigenvalues --- 0.46321 0.46654 0.46778 0.47328 0.48917 Eigenvalues --- 0.49195 0.51113 0.51663 0.52403 0.52454 Eigenvalues --- 0.53810 0.54362 0.54929 0.55593 0.56991 Eigenvalues --- 0.60281 0.66166 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=-4.76631929D-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: 0.20889 0.79111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 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 3.34924 -0.00000 -0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 0.00000 2.56728 R8 2.49097 0.00000 -0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 -0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 -0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R39 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 -0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 -0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 -0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 0.00000 -0.00000 1.78670 A4 1.78452 0.00000 -0.00000 0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 -0.00000 2.10943 A7 2.25715 0.00000 -0.00000 0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 -0.00000 2.15056 A11 2.12054 0.00000 -0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 0.00000 2.21600 A14 2.14140 0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 -0.00000 0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 -0.00000 0.00000 1.91997 A19 1.88220 0.00000 -0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 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2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 -0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 -0.00000 0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 -0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 0.00000 1.94566 A50 2.10099 0.00000 -0.00000 0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 -0.00000 0.00000 2.23650 A52 1.99984 -0.00000 -0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 -0.00000 0.00000 -0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 -0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 -0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 0.00000 2.10636 A59 2.10622 0.00000 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0.00000 -0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 -0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 -0.00000 0.00000 1.02252 D45 0.09683 -0.00000 -0.00000 0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 -0.00000 0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 -0.00000 0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 -0.00000 0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 -0.00000 0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 -0.00000 0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 -0.00000 0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 -0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 -0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 -0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 -0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 -0.00000 0.00000 0.08127 D59 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 -0.00000 0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 -0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 -0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 -0.00000 0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 -0.00000 0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 -0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 -0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 -0.00000 0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 -0.00003 0.00000 -0.00003 -3.06673 D80 0.07446 -0.00000 -0.00003 0.00000 -0.00003 0.07443 D81 0.08717 -0.00000 -0.00003 -0.00000 -0.00003 0.08715 D82 -3.05486 -0.00000 -0.00003 -0.00000 -0.00003 -3.05488 D83 -3.13876 0.00000 -0.00000 0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 -0.00000 0.00000 -0.00000 0.00970 D85 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 -0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 -0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 -0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.474484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191730 5.345743 7.723917 2 9 0 -0.335876 7.412542 1.483839 3 9 0 2.977733 10.159951 4.812901 4 8 0 2.744281 5.924449 5.047892 5 1 0 1.795649 5.745320 5.010046 6 7 0 5.130059 6.101395 1.596953 7 7 0 4.904448 8.157179 2.514136 8 7 0 4.749716 7.198061 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118787 9.171741 15.934267 11 6 0 5.130453 7.448873 1.423895 12 6 0 4.882312 5.982323 2.886138 13 6 0 4.434281 7.540910 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029509 8.098634 4.136097 16 6 0 1.210867 7.396431 3.246455 17 6 0 0.444863 8.101598 2.330078 18 6 0 0.410460 9.499371 2.324940 19 6 0 1.256417 10.162276 3.182615 20 6 0 2.068637 9.490684 4.049209 21 6 0 2.590310 7.835849 6.478409 22 6 0 2.218642 7.113598 7.600823 23 6 0 1.744042 5.493610 9.349323 24 6 0 1.636487 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072009 6.430093 12.141092 27 6 0 0.716514 6.904110 13.393325 28 6 0 0.546416 8.280090 13.593528 29 6 0 0.737123 9.171739 12.529725 30 6 0 1.092061 8.687487 11.281695 31 6 0 0.179509 8.772718 14.884714 32 1 0 5.308380 7.923451 0.468538 33 1 0 4.790159 5.064133 3.447902 34 1 0 1.201961 6.313925 3.200295 35 1 0 -0.324858 10.004656 1.700611 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571487 4.612065 9.951379 38 1 0 1.206211 5.361709 12.008407 39 1 0 0.571487 6.216460 14.219336 40 1 0 0.605338 10.236662 12.687999 41 1 0 1.241829 9.368532 10.451434 42 1 0 4.693417 8.588155 4.956371 43 1 0 5.024710 6.919650 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042657 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771577 4.444902 4.574402 0.966138 0.000000 6 N 6.836993 5.622130 5.607736 4.199074 4.784797 7 N 6.511899 5.392308 3.606611 4.008905 4.659534 8 N 5.312745 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608018 4.760737 4.200624 4.229332 10 N 9.348079 14.558735 11.586621 11.715597 11.607930 11 C 7.262887 5.466778 4.844533 4.599026 5.184929 12 C 5.572125 5.589405 4.979198 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525171 3.619426 2.367745 2.463604 2.521222 16 C 5.021462 2.345099 3.634915 2.786263 2.485636 17 C 6.303949 1.341817 4.100811 4.172986 3.815612 18 C 7.040916 2.370511 3.635548 5.063719 4.818863 19 C 6.685598 3.603093 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885388 2.392391 2.675423 22 C 1.772339 6.635693 4.198690 2.864931 2.960276 23 C 1.692405 8.359078 6.623885 4.437162 4.346878 24 C 2.558908 8.498970 6.086599 4.896956 4.846848 25 C 3.991258 9.719100 7.085328 6.355388 6.282188 26 C 4.684125 10.794646 8.440735 7.305181 7.200305 27 C 6.061927 11.966699 9.451841 8.643948 8.531512 28 C 6.765336 12.172741 9.302935 9.132773 9.036692 29 C 6.312679 11.236445 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963114 31 C 8.189640 13.479583 10.544947 10.557167 10.454000 32 H 8.306541 5.757560 5.413625 5.616146 6.140752 33 H 5.011531 5.970662 5.578124 2.736006 3.445490 34 H 4.730769 2.553061 4.532745 2.438044 1.987706 35 H 8.019906 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425814 9.120303 7.691588 5.209797 5.074573 38 H 4.396403 10.832842 8.828178 7.150602 7.033609 39 H 6.750837 12.823681 10.479607 9.429830 9.302235 40 H 7.147016 11.592875 8.225043 9.030033 8.974406 41 H 4.952221 9.313045 5.952543 6.581591 6.560723 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934876 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042224 0.000000 10 N 15.573567 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689423 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301432 2.945981 4.633253 12.040080 16 C 4.445002 3.841557 3.550349 5.556354 12.880228 17 C 5.146780 4.463727 4.539430 6.594200 13.657850 18 C 5.860957 4.693953 5.039346 6.832644 13.623554 19 C 5.831826 4.216090 4.589356 6.116189 12.863785 20 C 5.183931 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987649 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379370 2.436602 5.387306 26 C 11.302862 10.504699 9.466727 3.717020 4.829369 27 C 12.620544 11.724578 10.732513 4.857053 3.506603 28 C 13.025909 11.906321 11.031452 5.057775 2.591640 29 C 12.175812 10.895318 10.119527 4.211406 3.510483 30 C 10.806827 9.575260 8.769488 2.826846 4.831882 31 C 14.429432 13.256513 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248039 4.192470 3.664905 5.766899 13.117375 35 H 6.708376 5.605411 6.057638 7.738238 14.259494 36 H 6.276098 4.755605 4.183011 2.555967 9.718815 37 H 9.202063 8.887578 7.683287 3.342425 7.709904 38 H 11.150878 10.565642 9.441607 4.076594 5.628884 39 H 13.420818 12.631415 11.591408 5.821712 3.485850 40 H 12.672208 11.238954 10.569586 4.849336 3.492372 41 H 10.207564 8.825127 8.124712 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950827 3.587050 2.568665 1.398115 17 C 4.816842 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845117 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837067 5.532014 3.586191 2.569010 3.606992 23 C 8.837604 7.201412 5.657068 4.737060 5.834840 24 C 9.032482 7.622653 5.701281 4.792940 5.749092 25 C 10.393785 9.047217 7.018451 6.159527 7.020459 26 C 11.505094 10.018637 8.138319 7.296594 8.232908 27 C 12.768981 11.340394 9.372328 8.554133 9.425874 28 C 13.030897 11.778282 9.630711 8.835299 9.574731 29 C 12.066858 10.970585 8.710255 7.928056 8.560070 30 C 10.724691 9.600484 7.370379 6.555481 7.230845 31 C 14.403405 13.185920 11.002254 10.229111 10.927472 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458335 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795841 38 H 11.479888 9.854678 8.181436 7.345160 8.375072 39 H 13.639147 12.127630 10.254019 9.444008 10.360507 40 H 12.455059 11.509492 9.161630 8.420351 8.929415 41 H 10.015136 9.052803 6.731875 5.939046 6.489727 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985236 22 C 4.478406 5.648291 6.066002 5.453520 4.276331 23 C 6.414826 7.599951 8.195518 7.750000 6.646290 24 C 6.522311 7.602229 7.965671 7.355243 6.286820 25 C 7.824281 8.813556 9.054557 8.386441 7.395041 26 C 8.948053 9.972123 10.306065 9.706570 8.708563 27 C 10.170827 11.131181 11.372696 10.731530 9.789337 28 C 10.405972 11.265321 11.335176 10.603482 9.740468 29 C 9.463363 10.259796 10.215268 9.413782 8.590332 30 C 8.139165 8.994085 9.019268 8.233900 7.342185 31 C 11.764648 12.575361 12.582897 11.833415 11.022362 32 H 4.978372 5.210650 5.469860 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230928 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850812 3.889883 2.679488 37 H 7.269026 8.457562 9.132159 8.759011 7.673571 38 H 8.995105 10.087452 10.560445 10.047018 9.007833 39 H 11.054648 12.038448 12.340182 11.740860 10.788581 40 H 9.878073 10.576898 10.391082 9.527947 8.793545 41 H 7.470064 8.258129 8.169957 7.312043 6.456549 42 H 4.058592 5.018402 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658940 5.297146 6.655077 7.248935 8.694848 34 H 3.871666 4.586695 6.227143 6.565213 7.933190 35 H 6.002439 7.045574 9.117712 8.853347 9.876891 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129686 5.934279 7.125802 43 H 2.781764 3.515347 5.260542 5.426779 6.739642 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507018 13.754069 13.966705 12.958659 11.631228 33 H 9.553117 10.903740 11.457986 10.760067 9.390044 34 H 8.942497 10.221636 10.597869 9.768390 8.423473 35 H 11.123506 12.141557 12.048847 10.912894 9.774444 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330189 9.478078 9.586084 8.564375 7.279379 43 H 7.750514 8.999312 9.356091 8.542904 7.218623 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984020 5.188039 3.807685 0.000000 35 H 13.251137 6.130480 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972089 10.037497 38 H 4.578454 12.512350 9.285229 8.859434 11.408409 39 H 2.670361 14.643648 11.625353 11.037493 13.110009 40 H 2.673952 13.296044 11.386272 10.283986 11.029134 41 H 4.597553 10.875813 8.953656 7.868369 8.912691 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612446 2.219630 0.000000 39 H 8.326380 4.667927 2.453911 0.000000 40 H 6.535482 6.329188 4.958635 4.302111 0.000000 41 H 4.103082 4.794028 4.298844 4.958024 2.482135 42 H 2.680801 7.106747 8.503045 10.412385 8.899890 43 H 3.325794 6.093721 7.711568 9.822806 9.072600 41 42 43 41 H 0.000000 42 H 6.535914 0.000000 43 H 6.700792 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681111622 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000025 -0.000015 0.000008 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1764 1264. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2474 1730. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 0.000000479 0.000000008 0.000000026 2 9 -0.000000764 -0.000000508 0.000000364 3 9 -0.000000754 0.000000059 -0.000000199 4 8 -0.000000002 0.000000036 -0.000000063 5 1 0.000000019 -0.000000087 0.000000096 6 7 -0.000000534 0.000000365 -0.000000381 7 7 -0.000000728 0.000000377 -0.000000429 8 7 -0.000000437 0.000000330 -0.000000373 9 7 0.000000234 -0.000000007 0.000000074 10 7 0.000001055 -0.000000174 0.000000324 11 6 -0.000000779 0.000000363 -0.000000416 12 6 -0.000000335 0.000000332 -0.000000386 13 6 -0.000000304 0.000000324 -0.000000328 14 6 -0.000000212 0.000000069 -0.000000114 15 6 -0.000000482 -0.000000027 0.000000011 16 6 -0.000000509 -0.000000235 0.000000138 17 6 -0.000000751 -0.000000373 0.000000233 18 6 -0.000000958 -0.000000340 0.000000231 19 6 -0.000000930 -0.000000287 0.000000109 20 6 -0.000000695 -0.000000022 -0.000000025 21 6 -0.000000097 0.000000072 -0.000000091 22 6 0.000000170 0.000000011 0.000000006 23 6 0.000000681 0.000000014 0.000000118 24 6 0.000000538 -0.000000045 0.000000121 25 6 0.000000648 -0.000000067 0.000000123 26 6 0.000000953 -0.000000059 0.000000164 27 6 0.000001054 -0.000000099 0.000000221 28 6 0.000000859 -0.000000115 0.000000231 29 6 0.000000565 -0.000000117 0.000000177 30 6 0.000000458 -0.000000100 0.000000136 31 6 0.000000982 -0.000000170 0.000000229 32 1 -0.000000991 0.000000371 -0.000000460 33 1 -0.000000104 0.000000352 -0.000000330 34 1 -0.000000337 -0.000000238 0.000000167 35 1 -0.000001145 -0.000000501 0.000000310 36 1 -0.000000255 0.000000079 -0.000000087 37 1 0.000000917 -0.000000028 0.000000140 38 1 0.000001101 -0.000000047 0.000000186 39 1 0.000001288 -0.000000108 0.000000261 40 1 0.000000414 -0.000000133 0.000000172 41 1 0.000000228 -0.000000073 0.000000096 42 1 -0.000000444 0.000000372 -0.000000391 43 1 -0.000000097 0.000000425 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 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= -3.64D-12 DEPred=-1.47D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00089 0.00332 0.00433 0.00500 0.00888 Eigenvalues --- 0.01236 0.01498 0.01543 0.01716 0.01798 Eigenvalues --- 0.01825 0.01888 0.01930 0.02032 0.02071 Eigenvalues --- 0.02075 0.02094 0.02138 0.02143 0.02167 Eigenvalues --- 0.02179 0.02184 0.02209 0.02216 0.02236 Eigenvalues --- 0.02298 0.02311 0.02375 0.02489 0.02515 Eigenvalues --- 0.02540 0.03428 0.03964 0.04767 0.04875 Eigenvalues --- 0.05526 0.06212 0.06452 0.07250 0.07383 Eigenvalues --- 0.07903 0.08262 0.09476 0.12486 0.12824 Eigenvalues --- 0.15556 0.15643 0.15802 0.15942 0.15965 Eigenvalues --- 0.15988 0.16002 0.16006 0.16016 0.16107 Eigenvalues --- 0.16241 0.16540 0.19075 0.20869 0.22039 Eigenvalues --- 0.22566 0.22925 0.23287 0.23527 0.23698 Eigenvalues --- 0.23893 0.24324 0.24392 0.24825 0.24914 Eigenvalues --- 0.25057 0.25082 0.25281 0.25865 0.26060 Eigenvalues --- 0.27284 0.28319 0.32266 0.33440 0.34216 Eigenvalues --- 0.34351 0.34768 0.34953 0.35235 0.35321 Eigenvalues --- 0.35366 0.35383 0.35459 0.35546 0.35788 Eigenvalues --- 0.35838 0.35915 0.36285 0.36697 0.39528 Eigenvalues --- 0.40240 0.40691 0.40985 0.41837 0.42476 Eigenvalues --- 0.43416 0.43818 0.44617 0.45491 0.45749 Eigenvalues --- 0.46335 0.46645 0.46779 0.47209 0.48994 Eigenvalues --- 0.49219 0.51118 0.51655 0.52432 0.52599 Eigenvalues --- 0.53446 0.54394 0.54633 0.55580 0.56982 Eigenvalues --- 0.60277 0.66117 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.51986798D-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: 0.84143 0.15857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 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 3.34924 0.00000 0.00000 -0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 -0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 -0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 0.00000 2.54629 R12 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 0.00000 2.52897 R14 2.53657 -0.00000 -0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 -0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 -0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 -0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 -0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 -0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 -0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 -0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 -0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 -0.00000 0.00000 0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 -0.00000 0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 -0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 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0.00000 0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 -0.00000 0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 -0.00000 0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 -0.00000 0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 -0.00000 0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 -0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 0.00000 -0.00000 0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 -0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 -0.00000 0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 -0.00000 -0.00000 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-0.00555 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 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=-4.485226D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191729 5.345743 7.723917 2 9 0 -0.335876 7.412544 1.483838 3 9 0 2.977734 10.159951 4.812901 4 8 0 2.744279 5.924449 5.047892 5 1 0 1.795647 5.745321 5.010046 6 7 0 5.130059 6.101394 1.596954 7 7 0 4.904448 8.157177 2.514136 8 7 0 4.749716 7.198060 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118786 9.171740 15.934267 11 6 0 5.130453 7.448872 1.423896 12 6 0 4.882310 5.982322 2.886138 13 6 0 4.434280 7.540909 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029510 8.098635 4.136097 16 6 0 1.210867 7.396433 3.246455 17 6 0 0.444864 8.101600 2.330077 18 6 0 0.410462 9.499373 2.324939 19 6 0 1.256419 10.162277 3.182615 20 6 0 2.068639 9.490684 4.049208 21 6 0 2.590309 7.835849 6.478409 22 6 0 2.218641 7.113598 7.600823 23 6 0 1.744041 5.493610 9.349323 24 6 0 1.636487 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072015 6.430093 12.141094 27 6 0 0.716520 6.904110 13.393326 28 6 0 0.546416 8.280089 13.593528 29 6 0 0.737118 9.171738 12.529724 30 6 0 1.092056 8.687486 11.281694 31 6 0 0.179509 8.772717 14.884714 32 1 0 5.308381 7.923450 0.468538 33 1 0 4.790157 5.064132 3.447902 34 1 0 1.201960 6.313926 3.200294 35 1 0 -0.324855 10.004658 1.700610 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571486 4.612065 9.951379 38 1 0 1.206221 5.361710 12.008409 39 1 0 0.571496 6.216460 14.219338 40 1 0 0.605329 10.236661 12.687998 41 1 0 1.241820 9.368531 10.451432 42 1 0 4.693417 8.588154 4.956371 43 1 0 5.024709 6.919649 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042658 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771577 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622130 5.607736 4.199074 4.784797 7 N 6.511898 5.392308 3.606611 4.008905 4.659534 8 N 5.312745 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608019 4.760737 4.200624 4.229332 10 N 9.348079 14.558736 11.586621 11.715597 11.607929 11 C 7.262886 5.466778 4.844533 4.599026 5.184929 12 C 5.572124 5.589405 4.979197 3.041004 3.754284 13 C 4.279983 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525171 3.619426 2.367745 2.463604 2.521223 16 C 5.021462 2.345099 3.634915 2.786263 2.485637 17 C 6.303950 1.341817 4.100811 4.172986 3.815612 18 C 7.040917 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603093 2.370815 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675423 22 C 1.772339 6.635693 4.198690 2.864931 2.960276 23 C 1.692405 8.359079 6.623885 4.437162 4.346878 24 C 2.558908 8.498971 6.086599 4.896956 4.846848 25 C 3.991258 9.719101 7.085329 6.355388 6.282188 26 C 4.684125 10.794649 8.440735 7.305180 7.200306 27 C 6.061927 11.966702 9.451841 8.643947 8.531512 28 C 6.765336 12.172742 9.302935 9.132773 9.036692 29 C 6.312679 11.236444 8.096066 8.399488 8.331049 30 C 5.003429 9.983108 6.897044 7.016018 6.963113 31 C 8.189640 13.479584 10.544947 10.557166 10.454000 32 H 8.306540 5.757560 5.413625 5.616146 6.140752 33 H 5.011530 5.970662 5.578124 2.736006 3.445490 34 H 4.730770 2.553061 4.532745 2.438044 1.987706 35 H 8.019907 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120304 7.691588 5.209797 5.074573 38 H 4.396402 10.832847 8.828177 7.150602 7.033610 39 H 6.750837 12.823685 10.479607 9.429830 9.302235 40 H 7.147016 11.592873 8.225044 9.030033 8.974405 41 H 4.952221 9.313042 5.952544 6.581591 6.560721 42 H 4.942770 6.223691 2.331244 3.301944 4.059760 43 H 3.934875 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301432 2.945981 4.633253 12.040081 16 C 4.445002 3.841557 3.550349 5.556355 12.880228 17 C 5.146780 4.463727 4.539430 6.594201 13.657851 18 C 5.860957 4.693953 5.039346 6.832645 13.623556 19 C 5.831825 4.216089 4.589355 6.116190 12.863786 20 C 5.183931 3.489485 3.577875 5.029389 12.088887 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481376 7.987649 6.835193 2.305284 7.769187 24 C 8.882297 8.031638 7.017599 1.342297 6.858233 25 C 10.303780 9.337188 8.379370 2.436602 5.387306 26 C 11.302860 10.504698 9.466725 3.717020 4.829369 27 C 12.620542 11.724577 10.732511 4.857053 3.506603 28 C 13.025908 11.906320 11.031452 5.057775 2.591640 29 C 12.175812 10.895319 10.119528 4.211406 3.510483 30 C 10.806828 9.575261 8.769488 2.826846 4.831882 31 C 14.429432 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031375 34 H 4.248039 4.192470 3.664905 5.766899 13.117376 35 H 6.708376 5.605410 6.057638 7.738239 14.259496 36 H 6.276098 4.755605 4.183011 2.555967 9.718815 37 H 9.202063 8.887578 7.683287 3.342425 7.709903 38 H 11.150876 10.565640 9.441605 4.076594 5.628884 39 H 13.420817 12.631413 11.591406 5.821712 3.485850 40 H 12.672209 11.238956 10.569587 4.849336 3.492372 41 H 10.207565 8.825128 8.124714 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588700 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950827 3.587050 2.568665 1.398115 17 C 4.816842 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606992 23 C 8.837603 7.201412 5.657067 4.737060 5.834841 24 C 9.032482 7.622652 5.701280 4.792940 5.749093 25 C 10.393785 9.047217 7.018450 6.159527 7.020459 26 C 11.505093 10.018635 8.138318 7.296594 8.232909 27 C 12.768980 11.340393 9.372326 8.554133 9.425875 28 C 13.030897 11.778281 9.630710 8.835299 9.574732 29 C 12.066859 10.970585 8.710256 7.928056 8.560070 30 C 10.724691 9.600484 7.370380 6.555481 7.230845 31 C 14.403405 13.185920 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708590 3.815213 2.793459 2.178474 35 H 6.030672 6.685749 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683203 6.795841 38 H 11.479886 9.854675 8.181433 7.345159 8.375074 39 H 13.639145 12.127628 10.254017 9.444008 10.360508 40 H 12.455060 11.509493 9.161632 8.420351 8.929415 41 H 10.015138 9.052804 6.731877 5.939046 6.489727 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985236 22 C 4.478407 5.648291 6.066003 5.453520 4.276331 23 C 6.414827 7.599952 8.195519 7.750001 6.646290 24 C 6.522311 7.602230 7.965672 7.355244 6.286821 25 C 7.824282 8.813557 9.054558 8.386442 7.395042 26 C 8.948055 9.972126 10.306067 9.706572 8.708564 27 C 10.170829 11.131184 11.372698 10.731532 9.789338 28 C 10.405973 11.265322 11.335177 10.603483 9.740469 29 C 9.463363 10.259795 10.215268 9.413782 8.590333 30 C 8.139165 8.994085 9.019268 8.233900 7.342185 31 C 11.764648 12.575362 12.582899 11.833417 11.022363 32 H 4.978372 5.210650 5.469860 5.366280 5.076746 33 H 4.276859 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863163 4.850813 3.889883 2.679488 37 H 7.269027 8.457563 9.132160 8.759012 7.673572 38 H 8.995108 10.087456 10.560449 10.047020 9.007834 39 H 11.054650 12.038451 12.340186 11.740862 10.788583 40 H 9.878072 10.576897 10.391081 9.527946 8.793545 41 H 7.470062 8.258127 8.169956 7.312042 6.456549 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658940 5.297146 6.655076 7.248934 8.694848 34 H 3.871666 4.586695 6.227144 6.565214 7.933190 35 H 6.002440 7.045575 9.117713 8.853348 9.876893 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214335 4.849837 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625113 3.405616 41 H 4.466817 3.763626 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129685 5.934279 7.125802 43 H 2.781764 3.515347 5.260541 5.426778 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507017 13.754068 13.966705 12.958660 11.631229 33 H 9.553115 10.903738 11.457986 10.760067 9.390045 34 H 8.942498 10.221638 10.597870 9.768389 8.423472 35 H 11.123510 12.141560 12.048849 10.912894 9.774444 36 H 6.254808 7.323528 7.309470 6.214288 4.917225 37 H 2.889559 4.222729 5.269765 5.304211 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330187 9.478076 9.586084 8.564377 7.279380 43 H 7.750512 8.999309 9.356090 8.542905 7.218624 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984020 5.188040 3.807684 0.000000 35 H 13.251139 6.130480 7.322922 4.266348 0.000000 36 H 8.625419 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716992 7.270448 6.972089 10.037498 38 H 4.578454 12.512348 9.285226 8.859437 11.408413 39 H 2.670361 14.643647 11.625351 11.037495 13.110013 40 H 2.673952 13.296046 11.386273 10.283984 11.029133 41 H 4.597553 10.875815 8.953658 7.868367 8.912689 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770805 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612445 2.219630 0.000000 39 H 8.326379 4.667927 2.453911 0.000000 40 H 6.535482 6.329188 4.958635 4.302111 0.000000 41 H 4.103083 4.794028 4.298844 4.958024 2.482135 42 H 2.680802 7.106746 8.503042 10.412383 8.899893 43 H 3.325794 6.093720 7.711563 9.822802 9.072602 41 42 43 41 H 0.000000 42 H 6.535917 0.000000 43 H 6.700795 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3681221797 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000004 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2498 1720. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 4 cycles NFock= 4 Conv=0.48D-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 0.000000476 0.000000008 0.000000045 2 9 -0.000000748 -0.000000492 0.000000385 3 9 -0.000000702 0.000000096 -0.000000167 4 8 0.000000016 0.000000058 -0.000000051 5 1 -0.000000002 -0.000000099 0.000000091 6 7 -0.000000538 0.000000370 -0.000000411 7 7 -0.000000725 0.000000338 -0.000000411 8 7 -0.000000450 0.000000344 -0.000000354 9 7 0.000000244 0.000000010 0.000000054 10 7 0.000001063 -0.000000184 0.000000294 11 6 -0.000000775 0.000000362 -0.000000437 12 6 -0.000000323 0.000000362 -0.000000369 13 6 -0.000000305 0.000000312 -0.000000337 14 6 -0.000000192 0.000000091 -0.000000135 15 6 -0.000000485 -0.000000097 0.000000015 16 6 -0.000000523 -0.000000228 0.000000119 17 6 -0.000000744 -0.000000342 0.000000235 18 6 -0.000000951 -0.000000355 0.000000241 19 6 -0.000000984 -0.000000291 0.000000045 20 6 -0.000000737 -0.000000029 -0.000000026 21 6 -0.000000094 0.000000059 -0.000000094 22 6 0.000000165 0.000000004 0.000000037 23 6 0.000000687 -0.000000014 0.000000111 24 6 0.000000522 -0.000000046 0.000000091 25 6 0.000000653 -0.000000063 0.000000130 26 6 0.000000947 -0.000000072 0.000000168 27 6 0.000001055 -0.000000140 0.000000214 28 6 0.000000868 -0.000000133 0.000000205 29 6 0.000000574 -0.000000090 0.000000147 30 6 0.000000470 -0.000000093 0.000000121 31 6 0.000000951 -0.000000128 0.000000338 32 1 -0.000000991 0.000000370 -0.000000464 33 1 -0.000000103 0.000000345 -0.000000327 34 1 -0.000000336 -0.000000226 0.000000166 35 1 -0.000001132 -0.000000511 0.000000326 36 1 -0.000000256 0.000000089 -0.000000089 37 1 0.000000919 -0.000000029 0.000000142 38 1 0.000001093 -0.000000048 0.000000185 39 1 0.000001276 -0.000000110 0.000000269 40 1 0.000000420 -0.000000119 0.000000181 41 1 0.000000235 -0.000000072 0.000000098 42 1 -0.000000444 0.000000372 -0.000000385 43 1 -0.000000095 0.000000423 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000012 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 Trust test= 0.00D+00 RLast= 9.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00085 0.00327 0.00432 0.00510 0.00895 Eigenvalues --- 0.01235 0.01495 0.01543 0.01717 0.01798 Eigenvalues --- 0.01826 0.01876 0.01953 0.02032 0.02072 Eigenvalues --- 0.02075 0.02080 0.02138 0.02143 0.02164 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02227 Eigenvalues --- 0.02299 0.02311 0.02375 0.02490 0.02516 Eigenvalues --- 0.02543 0.03431 0.03966 0.04776 0.04871 Eigenvalues --- 0.05525 0.06197 0.06473 0.07253 0.07406 Eigenvalues --- 0.07912 0.08270 0.09481 0.12525 0.12827 Eigenvalues --- 0.15569 0.15650 0.15831 0.15942 0.15964 Eigenvalues --- 0.15987 0.16002 0.16006 0.16015 0.16107 Eigenvalues --- 0.16235 0.16508 0.19083 0.20888 0.22042 Eigenvalues --- 0.22555 0.22941 0.23315 0.23510 0.23692 Eigenvalues --- 0.23897 0.24331 0.24393 0.24847 0.24909 Eigenvalues --- 0.25055 0.25083 0.25289 0.25864 0.26064 Eigenvalues --- 0.27291 0.28314 0.32260 0.33446 0.34271 Eigenvalues --- 0.34367 0.34763 0.34955 0.35233 0.35320 Eigenvalues --- 0.35365 0.35380 0.35457 0.35548 0.35800 Eigenvalues --- 0.35835 0.35915 0.36341 0.36732 0.39571 Eigenvalues --- 0.40123 0.40644 0.41003 0.41826 0.42476 Eigenvalues --- 0.43406 0.43792 0.44631 0.45495 0.45769 Eigenvalues --- 0.46304 0.46645 0.46783 0.47221 0.48947 Eigenvalues --- 0.49201 0.51082 0.51663 0.52433 0.52494 Eigenvalues --- 0.53408 0.54374 0.54642 0.55671 0.56980 Eigenvalues --- 0.60298 0.66208 1.26780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.34295300D-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= 8.51476661D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 -0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33046 0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 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0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06672 -0.00000 0.00000 -0.00002 -0.00002 -3.06674 D80 0.07443 -0.00000 0.00000 -0.00002 -0.00002 0.07441 D81 0.08715 -0.00000 0.00000 -0.00002 -0.00002 0.08713 D82 -3.05488 -0.00000 0.00000 -0.00002 -0.00002 -3.05490 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.453502D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191735 5.345743 7.723918 2 9 0 -0.335879 7.412533 1.483844 3 9 0 2.977729 10.159951 4.812899 4 8 0 2.744287 5.924449 5.047892 5 1 0 1.795655 5.745318 5.010047 6 7 0 5.130061 6.101400 1.596951 7 7 0 4.904445 8.157183 2.514134 8 7 0 4.749718 7.198065 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118789 9.171743 15.934265 11 6 0 5.130451 7.448878 1.423893 12 6 0 4.882315 5.982328 2.886136 13 6 0 4.434282 7.540914 4.813509 14 6 0 2.940652 7.315773 5.143661 15 6 0 2.029509 8.098632 4.136098 16 6 0 1.210867 7.396427 3.246458 17 6 0 0.444860 8.101591 2.330082 18 6 0 0.410454 9.499364 2.324943 19 6 0 1.256410 10.162272 3.182617 20 6 0 2.068634 9.490681 4.049209 21 6 0 2.590312 7.835849 6.478409 22 6 0 2.218645 7.113597 7.600823 23 6 0 1.744045 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071990 6.430092 12.141088 27 6 0 0.716494 6.904109 13.393320 28 6 0 0.546415 8.280091 13.593527 29 6 0 0.737141 9.171741 12.529728 30 6 0 1.092080 8.687488 11.281698 31 6 0 0.179507 8.772720 14.884713 32 1 0 5.308376 7.923457 0.468535 33 1 0 4.790166 5.064137 3.447900 34 1 0 1.201963 6.313921 3.200298 35 1 0 -0.324866 10.004648 1.700615 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571493 4.612064 9.951380 38 1 0 1.206175 5.361706 12.008399 39 1 0 0.571451 6.216458 14.219327 40 1 0 0.605371 10.236665 12.688006 41 1 0 1.241862 9.368534 10.451441 42 1 0 4.693417 8.588159 4.956369 43 1 0 5.024714 6.919656 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042654 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607735 4.199074 4.784797 7 N 6.511900 5.392309 3.606610 4.008905 4.659534 8 N 5.312747 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608015 4.760738 4.200624 4.229331 10 N 9.348080 14.558730 11.586620 11.715598 11.607929 11 C 7.262888 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979197 3.041004 3.754284 13 C 4.279985 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521222 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815611 18 C 7.040914 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675423 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359074 6.623886 4.437163 4.346877 24 C 2.558908 8.498965 6.086600 4.896956 4.846847 25 C 3.991258 9.719095 7.085328 6.355388 6.282187 26 C 4.684125 10.794634 8.440737 7.305181 7.200301 27 C 6.061927 11.966687 9.451842 8.643948 8.531509 28 C 6.765337 12.172736 9.302934 9.132774 9.036691 29 C 6.312679 11.236447 8.096063 8.399488 8.331052 30 C 5.003429 9.983112 6.897042 7.016018 6.963117 31 C 8.189641 13.479577 10.544946 10.557167 10.454000 32 H 8.306542 5.757561 5.413623 5.616146 6.140752 33 H 5.011534 5.970663 5.578124 2.736006 3.445490 34 H 4.730767 2.553061 4.532745 2.438044 1.987706 35 H 8.019903 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425814 9.120299 7.691588 5.209797 5.074572 38 H 4.396403 10.832824 8.828181 7.150602 7.033603 39 H 6.750837 12.823664 10.479608 9.429830 9.302230 40 H 7.147016 11.592882 8.225040 9.030034 8.974410 41 H 4.952221 9.313055 5.952540 6.581591 6.560728 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934879 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301432 2.945982 4.633252 12.040079 16 C 4.445003 3.841558 3.550349 5.556352 12.880225 17 C 5.146781 4.463728 4.539431 6.594197 13.657845 18 C 5.860957 4.693954 5.039347 6.832641 13.623549 19 C 5.831825 4.216089 4.589355 6.116187 12.863781 20 C 5.183930 3.489484 3.577875 5.029388 12.088883 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835196 2.305284 7.769187 24 C 8.882299 8.031639 7.017602 1.342297 6.858233 25 C 10.303781 9.337190 8.379372 2.436601 5.387307 26 C 11.302867 10.504704 9.466732 3.717020 4.829369 27 C 12.620548 11.724582 10.732518 4.857054 3.506603 28 C 13.025910 11.906321 11.031453 5.057774 2.591640 29 C 12.175810 10.895315 10.119525 4.211405 3.510483 30 C 10.806825 9.575257 8.769485 2.826845 4.831882 31 C 14.429433 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031378 34 H 4.248040 4.192471 3.664906 5.766897 13.117373 35 H 6.708377 5.605411 6.057639 7.738235 14.259488 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202065 8.887580 7.683289 3.342425 7.709905 38 H 11.150886 10.565650 9.441617 4.076596 5.628884 39 H 13.420825 12.631421 11.591415 5.821713 3.485850 40 H 12.672203 11.238948 10.569581 4.849335 3.492373 41 H 10.207559 8.825120 8.124705 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588703 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845117 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837605 7.201415 5.657070 4.737060 5.834839 24 C 9.032483 7.622655 5.701283 4.792940 5.749091 25 C 10.393786 9.047219 7.018453 6.159527 7.020457 26 C 11.505099 10.018643 8.138326 7.296595 8.232905 27 C 12.768985 11.340399 9.372333 8.554134 9.425871 28 C 13.030898 11.778283 9.630712 8.835299 9.574729 29 C 12.066856 10.970583 8.710252 7.928055 8.560070 30 C 10.724688 9.600482 7.370375 6.555480 7.230845 31 C 14.403405 13.185922 11.002255 10.229110 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708591 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255743 2.905596 2.193081 2.667391 37 H 9.666009 7.921921 6.570498 5.683203 6.795839 38 H 11.479895 9.854687 8.181446 7.345162 8.375067 39 H 13.639152 12.127637 10.254027 9.444009 10.360502 40 H 12.455053 11.509487 9.161624 8.420350 8.929416 41 H 10.015130 9.052797 6.731867 5.939044 6.489730 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066000 5.453518 4.276330 23 C 6.414823 7.599948 8.195514 7.749998 6.646289 24 C 6.522308 7.602225 7.965667 7.355241 6.286819 25 C 7.824278 8.813552 9.054552 8.386438 7.395040 26 C 8.948046 9.972113 10.306055 9.706564 8.708559 27 C 10.170820 11.131172 11.372686 10.731523 9.789333 28 C 10.405969 11.265317 11.335171 10.603478 9.740466 29 C 9.463364 10.259797 10.215268 9.413781 8.590332 30 C 8.139167 8.994087 9.019270 8.233900 7.342185 31 C 11.764645 12.575356 12.582892 11.833412 11.022360 32 H 4.978373 5.210650 5.469860 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269024 8.457558 9.132155 8.759009 7.673570 38 H 8.995094 10.087437 10.560431 10.047009 9.007828 39 H 11.054638 12.038434 12.340169 11.740851 10.788577 40 H 9.878077 10.576904 10.391087 9.527949 8.793546 41 H 7.470070 8.258137 8.169965 7.312047 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468177 5.543006 4.965630 3.756592 2.421154 30 C 5.103095 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022687 11.363856 33 H 4.658940 5.297148 6.655080 7.248937 8.694851 34 H 3.871665 4.586693 6.227140 6.565211 7.933187 35 H 6.002438 7.045571 9.117707 8.853342 9.876886 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214338 4.849839 2.716134 2.745963 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466814 3.763624 4.059790 2.664935 2.146930 42 H 2.702893 3.910494 6.129688 5.934281 7.125804 43 H 2.781765 3.515349 5.260546 5.426782 6.739645 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507021 13.754072 13.966705 12.958656 11.631225 33 H 9.553123 10.903745 11.457989 10.760065 9.390043 34 H 8.942489 10.221629 10.597867 9.768391 8.423475 35 H 11.123494 12.141545 12.048841 10.912895 9.774446 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222729 5.269766 5.304213 4.313776 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330196 9.478084 9.586085 8.564371 7.279374 43 H 7.750524 8.999320 9.356093 8.542900 7.218619 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984017 5.188041 3.807685 0.000000 35 H 13.251131 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270452 6.972085 10.037492 38 H 4.578454 12.512357 9.285239 8.859423 11.408391 39 H 2.670362 14.643653 11.625361 11.037484 13.109992 40 H 2.673952 13.296039 11.386268 10.283990 11.029140 41 H 4.597553 10.875808 8.953651 7.868376 8.912700 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729775 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612448 2.219628 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535479 6.329190 4.958635 4.302111 0.000000 41 H 4.103078 4.794030 4.298845 4.958024 2.482135 42 H 2.680801 7.106749 8.503057 10.412394 8.899882 43 H 3.325794 6.093724 7.711584 9.822818 9.072592 41 42 43 41 H 0.000000 42 H 6.535904 0.000000 43 H 6.700781 1.783491 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): 0.3176240 0.0584395 0.0553717 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 2805.3681459024 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 0.000000480 0.000000024 0.000000045 2 9 -0.000000758 -0.000000504 0.000000368 3 9 -0.000000704 0.000000094 -0.000000161 4 8 -0.000000006 0.000000055 -0.000000049 5 1 0.000000017 -0.000000096 0.000000087 6 7 -0.000000531 0.000000369 -0.000000393 7 7 -0.000000732 0.000000357 -0.000000415 8 7 -0.000000436 0.000000338 -0.000000365 9 7 0.000000248 0.000000001 0.000000048 10 7 0.000001061 -0.000000182 0.000000303 11 6 -0.000000776 0.000000360 -0.000000427 12 6 -0.000000339 0.000000345 -0.000000372 13 6 -0.000000296 0.000000320 -0.000000324 14 6 -0.000000216 0.000000087 -0.000000116 15 6 -0.000000482 -0.000000072 0.000000009 16 6 -0.000000505 -0.000000227 0.000000142 17 6 -0.000000756 -0.000000368 0.000000240 18 6 -0.000000966 -0.000000356 0.000000217 19 6 -0.000000945 -0.000000246 0.000000087 20 6 -0.000000739 -0.000000069 -0.000000040 21 6 -0.000000100 0.000000045 -0.000000060 22 6 0.000000177 0.000000025 -0.000000016 23 6 0.000000684 -0.000000019 0.000000105 24 6 0.000000530 -0.000000032 0.000000083 25 6 0.000000653 -0.000000060 0.000000146 26 6 0.000000944 -0.000000063 0.000000180 27 6 0.000001059 -0.000000088 0.000000229 28 6 0.000000863 -0.000000126 0.000000220 29 6 0.000000557 -0.000000120 0.000000181 30 6 0.000000460 -0.000000087 0.000000138 31 6 0.000000975 -0.000000162 0.000000247 32 1 -0.000000990 0.000000373 -0.000000463 33 1 -0.000000103 0.000000348 -0.000000330 34 1 -0.000000335 -0.000000226 0.000000167 35 1 -0.000001143 -0.000000503 0.000000312 36 1 -0.000000253 0.000000070 -0.000000091 37 1 0.000000918 -0.000000033 0.000000145 38 1 0.000001102 -0.000000049 0.000000186 39 1 0.000001287 -0.000000104 0.000000260 40 1 0.000000415 -0.000000135 0.000000173 41 1 0.000000225 -0.000000075 0.000000096 42 1 -0.000000444 0.000000365 -0.000000388 43 1 -0.000000099 0.000000427 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00088 0.00327 0.00432 0.00502 0.00888 Eigenvalues --- 0.01236 0.01498 0.01543 0.01717 0.01797 Eigenvalues --- 0.01825 0.01879 0.01947 0.02032 0.02072 Eigenvalues --- 0.02075 0.02085 0.02138 0.02143 0.02162 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02229 Eigenvalues --- 0.02298 0.02312 0.02375 0.02490 0.02516 Eigenvalues --- 0.02544 0.03437 0.03979 0.04771 0.04874 Eigenvalues --- 0.05525 0.06213 0.06469 0.07247 0.07395 Eigenvalues --- 0.07905 0.08265 0.09482 0.12517 0.12819 Eigenvalues --- 0.15541 0.15647 0.15824 0.15938 0.15964 Eigenvalues --- 0.15987 0.16002 0.16006 0.16016 0.16103 Eigenvalues --- 0.16238 0.16498 0.19074 0.20901 0.22040 Eigenvalues --- 0.22557 0.22934 0.23304 0.23502 0.23689 Eigenvalues --- 0.23892 0.24339 0.24401 0.24849 0.24911 Eigenvalues --- 0.25056 0.25082 0.25294 0.25863 0.26052 Eigenvalues --- 0.27308 0.28339 0.32269 0.33462 0.34252 Eigenvalues --- 0.34371 0.34761 0.34955 0.35233 0.35318 Eigenvalues --- 0.35364 0.35381 0.35457 0.35548 0.35806 Eigenvalues --- 0.35835 0.35918 0.36370 0.36733 0.39546 Eigenvalues --- 0.40308 0.40644 0.41003 0.41838 0.42478 Eigenvalues --- 0.43461 0.43805 0.44623 0.45498 0.45778 Eigenvalues --- 0.46301 0.46643 0.46783 0.47224 0.48959 Eigenvalues --- 0.49228 0.51088 0.51649 0.52436 0.52528 Eigenvalues --- 0.53294 0.54379 0.54635 0.55668 0.56967 Eigenvalues --- 0.60303 0.66196 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.47991562D-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= 8.83609830D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001951 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 3.34924 -0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 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-3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06674 0.00000 0.00000 0.00003 0.00003 -3.06671 D80 0.07441 0.00000 0.00000 0.00003 0.00003 0.07444 D81 0.08713 0.00000 0.00000 0.00003 0.00003 0.08716 D82 -3.05490 0.00000 0.00000 0.00003 0.00003 -3.05487 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.849288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191726 5.345743 7.723916 2 9 0 -0.335874 7.412548 1.483835 3 9 0 2.977736 10.159951 4.812901 4 8 0 2.744276 5.924450 5.047891 5 1 0 1.795643 5.745322 5.010045 6 7 0 5.130058 6.101392 1.596954 7 7 0 4.904450 8.157175 2.514138 8 7 0 4.749716 7.198057 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118785 9.171740 15.934268 11 6 0 5.130455 7.448870 1.423897 12 6 0 4.882308 5.982320 2.886139 13 6 0 4.434279 7.540907 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136096 16 6 0 1.210867 7.396435 3.246453 17 6 0 0.444865 8.101603 2.330075 18 6 0 0.410466 9.499376 2.324937 19 6 0 1.256422 10.162279 3.182614 20 6 0 2.068640 9.490685 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218640 7.113598 7.600823 23 6 0 1.744039 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072024 6.430094 12.141096 27 6 0 0.716530 6.904111 13.393329 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737109 9.171737 12.529722 30 6 0 1.092047 8.687486 11.281692 31 6 0 0.179510 8.772717 14.884715 32 1 0 5.308384 7.923448 0.468540 33 1 0 4.790153 5.064130 3.447903 34 1 0 1.201959 6.313929 3.200292 35 1 0 -0.324851 10.004663 1.700607 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571483 4.612065 9.951379 38 1 0 1.206239 5.361711 12.008413 39 1 0 0.571514 6.216461 14.219343 40 1 0 0.605313 10.236659 12.687994 41 1 0 1.241803 9.368530 10.451429 42 1 0 4.693417 8.588152 4.956372 43 1 0 5.024707 6.919646 5.492262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622129 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008905 4.659535 8 N 5.312744 5.457303 3.710160 2.862050 3.642124 9 N 2.599548 7.608021 4.760738 4.200624 4.229332 10 N 9.348079 14.558740 11.586622 11.715597 11.607930 11 C 7.262886 5.466778 4.844534 4.599026 5.184930 12 C 5.572123 5.589404 4.979198 3.041004 3.754284 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303952 1.341817 4.100811 4.172986 3.815612 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685600 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635695 4.198690 2.864931 2.960276 23 C 1.692405 8.359082 6.623885 4.437162 4.346879 24 C 2.558908 8.498973 6.086599 4.896956 4.846848 25 C 3.991258 9.719104 7.085329 6.355388 6.282189 26 C 4.684125 10.794656 8.440735 7.305181 7.200308 27 C 6.061927 11.966708 9.451841 8.643948 8.531514 28 C 6.765336 12.172746 9.302935 9.132773 9.036692 29 C 6.312678 11.236443 8.096067 8.399488 8.331048 30 C 5.003429 9.983107 6.897045 7.016018 6.963112 31 C 8.189640 13.479587 10.544948 10.557167 10.454001 32 H 8.306540 5.757560 5.413625 5.616147 6.140753 33 H 5.011529 5.970660 5.578124 2.736005 3.445490 34 H 4.730771 2.553061 4.532745 2.438044 1.987707 35 H 8.019909 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120307 7.691588 5.209797 5.074574 38 H 4.396402 10.832857 8.828176 7.150602 7.033614 39 H 6.750837 12.823694 10.479606 9.429830 9.302238 40 H 7.147016 11.592869 8.225045 9.030033 8.974403 41 H 4.952220 9.313037 5.952546 6.581590 6.560719 42 H 4.942770 6.223691 2.331244 3.301944 4.059760 43 H 3.934874 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689422 12.126881 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633254 12.040082 16 C 4.445001 3.841558 3.550348 5.556356 12.880230 17 C 5.146779 4.463727 4.539430 6.594202 13.657853 18 C 5.860956 4.693953 5.039346 6.832646 13.623559 19 C 5.831825 4.216089 4.589355 6.116191 12.863789 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481376 7.987649 6.835193 2.305284 7.769186 24 C 8.882296 8.031637 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302858 10.504695 9.466723 3.717019 4.829369 27 C 12.620541 11.724575 10.732509 4.857053 3.506603 28 C 13.025908 11.906320 11.031451 5.057775 2.591640 29 C 12.175813 10.895320 10.119529 4.211406 3.510483 30 C 10.806829 9.575262 8.769490 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598653 14.031374 34 H 4.248038 4.192470 3.664904 5.766900 13.117378 35 H 6.708375 5.605410 6.057638 7.738242 14.259500 36 H 6.276098 4.755605 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683286 3.342425 7.709903 38 H 11.150873 10.565636 9.441600 4.076593 5.628885 39 H 13.420814 12.631410 11.591402 5.821712 3.485850 40 H 12.672211 11.238959 10.569590 4.849337 3.492372 41 H 10.207567 8.825132 8.124717 2.459590 5.652562 42 H 4.202418 2.488933 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948886 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201411 5.657066 4.737060 5.834842 24 C 9.032481 7.622652 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505091 10.018633 8.138315 7.296594 8.232912 27 C 12.768978 11.340391 9.372323 8.554133 9.425878 28 C 13.030897 11.778281 9.630710 8.835299 9.574733 29 C 12.066860 10.970586 8.710257 7.928057 8.560070 30 C 10.724692 9.600485 7.370381 6.555482 7.230845 31 C 14.403405 13.185919 11.002253 10.229111 10.927474 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708589 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683203 6.795842 38 H 11.479882 9.854671 8.181428 7.345159 8.375077 39 H 13.639142 12.127625 10.254013 9.444007 10.360511 40 H 12.455062 11.509495 9.161635 8.420352 8.929414 41 H 10.015140 9.052807 6.731881 5.939047 6.489725 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248976 2.985237 22 C 4.478408 5.648292 6.066004 5.453521 4.276332 23 C 6.414829 7.599955 8.195522 7.750003 6.646291 24 C 6.522313 7.602232 7.965674 7.355246 6.286822 25 C 7.824284 8.813560 9.054561 8.386444 7.395043 26 C 8.948060 9.972131 10.306073 9.706576 8.708566 27 C 10.170833 11.131189 11.372704 10.731536 9.789340 28 C 10.405975 11.265325 11.335180 10.603485 9.740470 29 C 9.463363 10.259795 10.215268 9.413782 8.590333 30 C 8.139164 8.994084 9.019267 8.233900 7.342185 31 C 11.764650 12.575365 12.582902 11.833419 11.022364 32 H 4.978372 5.210650 5.469860 5.366280 5.076747 33 H 4.276858 5.418239 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269029 8.457565 9.132162 8.759014 7.673573 38 H 8.995114 10.087464 10.560457 10.047025 9.007836 39 H 11.054656 12.038458 12.340193 11.740867 10.788585 40 H 9.878070 10.576895 10.391079 9.527945 8.793545 41 H 7.470059 8.258123 8.169952 7.312039 6.456548 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965629 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658939 5.297145 6.655075 7.248933 8.694847 34 H 3.871666 4.586696 6.227146 6.565216 7.933192 35 H 6.002440 7.045576 9.117716 8.853351 9.876896 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214335 4.849837 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947161 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129684 5.934278 7.125801 43 H 2.781764 3.515346 5.260539 5.426776 6.739639 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507015 13.754067 13.966705 12.958661 11.631230 33 H 9.553112 10.903736 11.457985 10.760067 9.390045 34 H 8.942503 10.221642 10.597872 9.768389 8.423472 35 H 11.123516 12.141567 12.048852 10.912894 9.774443 36 H 6.254807 7.323527 7.309470 6.214288 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330184 9.478073 9.586083 8.564378 7.279382 43 H 7.750507 8.999305 9.356089 8.542906 7.218626 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876814 4.161835 0.000000 34 H 11.984022 5.188040 3.807683 0.000000 35 H 13.251143 6.130480 7.322921 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716992 7.270447 6.972091 10.037501 38 H 4.578455 12.512345 9.285222 8.859443 11.408422 39 H 2.670361 14.643644 11.625348 11.037501 13.110022 40 H 2.673952 13.296048 11.386274 10.283982 11.029130 41 H 4.597553 10.875818 8.953660 7.868364 8.912685 42 H 10.907860 4.578281 3.834523 4.521746 6.147319 43 H 10.729771 5.130875 2.770806 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612444 2.219631 0.000000 39 H 8.326379 4.667927 2.453912 0.000000 40 H 6.535484 6.329187 4.958635 4.302111 0.000000 41 H 4.103085 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503036 10.412378 8.899896 43 H 3.325795 6.093718 7.711555 9.822796 9.072606 41 42 43 41 H 0.000000 42 H 6.535922 0.000000 43 H 6.700800 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680546500 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000026 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2659 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3263 3171. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000471 0.000000016 0.000000048 2 9 -0.000000765 -0.000000513 0.000000363 3 9 -0.000000710 0.000000085 -0.000000163 4 8 -0.000000020 0.000000048 -0.000000060 5 1 0.000000029 -0.000000098 0.000000098 6 7 -0.000000548 0.000000366 -0.000000408 7 7 -0.000000723 0.000000355 -0.000000410 8 7 -0.000000454 0.000000343 -0.000000377 9 7 0.000000246 -0.000000006 0.000000026 10 7 0.000001060 -0.000000181 0.000000303 11 6 -0.000000772 0.000000356 -0.000000423 12 6 -0.000000309 0.000000350 -0.000000368 13 6 -0.000000317 0.000000316 -0.000000327 14 6 -0.000000190 0.000000109 -0.000000126 15 6 -0.000000476 -0.000000098 0.000000042 16 6 -0.000000496 -0.000000223 0.000000142 17 6 -0.000000743 -0.000000376 0.000000231 18 6 -0.000000974 -0.000000356 0.000000223 19 6 -0.000000951 -0.000000206 0.000000080 20 6 -0.000000723 -0.000000074 -0.000000037 21 6 -0.000000110 0.000000078 -0.000000089 22 6 0.000000166 0.000000013 0.000000033 23 6 0.000000693 -0.000000003 0.000000092 24 6 0.000000540 -0.000000047 0.000000111 25 6 0.000000640 -0.000000060 0.000000132 26 6 0.000000953 -0.000000072 0.000000164 27 6 0.000001042 -0.000000123 0.000000225 28 6 0.000000863 -0.000000128 0.000000221 29 6 0.000000579 -0.000000094 0.000000165 30 6 0.000000465 -0.000000094 0.000000124 31 6 0.000000968 -0.000000149 0.000000286 32 1 -0.000000993 0.000000371 -0.000000462 33 1 -0.000000102 0.000000351 -0.000000329 34 1 -0.000000340 -0.000000229 0.000000170 35 1 -0.000001147 -0.000000504 0.000000317 36 1 -0.000000255 0.000000066 -0.000000090 37 1 0.000000916 -0.000000025 0.000000139 38 1 0.000001090 -0.000000046 0.000000186 39 1 0.000001278 -0.000000107 0.000000260 40 1 0.000000422 -0.000000129 0.000000176 41 1 0.000000237 -0.000000075 0.000000103 42 1 -0.000000441 0.000000361 -0.000000391 43 1 -0.000000099 0.000000428 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 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= -6.78D-11 DEPred=-1.85D-12 R= 3.66D+01 Trust test= 3.66D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00327 0.00433 0.00512 0.00886 Eigenvalues --- 0.01235 0.01497 0.01543 0.01717 0.01798 Eigenvalues --- 0.01826 0.01875 0.01954 0.02032 0.02072 Eigenvalues --- 0.02075 0.02082 0.02138 0.02143 0.02159 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02226 Eigenvalues --- 0.02299 0.02312 0.02377 0.02490 0.02516 Eigenvalues --- 0.02545 0.03443 0.03986 0.04782 0.04874 Eigenvalues --- 0.05525 0.06207 0.06474 0.07257 0.07413 Eigenvalues --- 0.07903 0.08267 0.09482 0.12535 0.12834 Eigenvalues --- 0.15551 0.15652 0.15830 0.15937 0.15964 Eigenvalues --- 0.15987 0.16002 0.16006 0.16017 0.16101 Eigenvalues --- 0.16237 0.16508 0.19086 0.20917 0.22041 Eigenvalues --- 0.22555 0.22938 0.23309 0.23492 0.23688 Eigenvalues --- 0.23891 0.24346 0.24400 0.24853 0.24912 Eigenvalues --- 0.25058 0.25082 0.25300 0.25862 0.26054 Eigenvalues --- 0.27306 0.28345 0.32277 0.33472 0.34262 Eigenvalues --- 0.34373 0.34758 0.34955 0.35233 0.35320 Eigenvalues --- 0.35365 0.35382 0.35457 0.35549 0.35807 Eigenvalues --- 0.35839 0.35920 0.36379 0.36731 0.39556 Eigenvalues --- 0.40272 0.40679 0.41006 0.41838 0.42479 Eigenvalues --- 0.43496 0.43814 0.44629 0.45499 0.45782 Eigenvalues --- 0.46294 0.46643 0.46787 0.47232 0.48942 Eigenvalues --- 0.49228 0.51062 0.51649 0.52432 0.52485 Eigenvalues --- 0.53320 0.54397 0.54661 0.55697 0.56972 Eigenvalues --- 0.60310 0.66214 1.26774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.86274430D-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= 8.44886864D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00003 -0.00003 -3.06675 D80 0.07444 -0.00000 0.00000 -0.00003 -0.00003 0.07441 D81 0.08716 -0.00000 0.00000 -0.00003 -0.00003 0.08712 D82 -3.05487 -0.00000 0.00000 -0.00003 -0.00003 -3.05490 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.242618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191736 5.345743 7.723918 2 9 0 -0.335880 7.412531 1.483846 3 9 0 2.977728 10.159951 4.812899 4 8 0 2.744288 5.924449 5.047893 5 1 0 1.795656 5.745317 5.010048 6 7 0 5.130061 6.101401 1.596951 7 7 0 4.904445 8.157184 2.514133 8 7 0 4.749718 7.198066 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118789 9.171743 15.934265 11 6 0 5.130451 7.448879 1.423892 12 6 0 4.882316 5.982328 2.886136 13 6 0 4.434283 7.540914 4.813508 14 6 0 2.940653 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396426 3.246459 17 6 0 0.444859 8.101590 2.330083 18 6 0 0.410452 9.499363 2.324943 19 6 0 1.256409 10.162271 3.182617 20 6 0 2.068633 9.490681 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218646 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071986 6.430092 12.141086 27 6 0 0.716490 6.904109 13.393319 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737145 9.171741 12.529729 30 6 0 1.092084 8.687489 11.281699 31 6 0 0.179507 8.772720 14.884713 32 1 0 5.308375 7.923458 0.468535 33 1 0 4.790167 5.064138 3.447900 34 1 0 1.201963 6.313919 3.200299 35 1 0 -0.324869 10.004645 1.700617 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206167 5.361705 12.008397 39 1 0 0.571443 6.216458 14.219325 40 1 0 0.605378 10.236666 12.688008 41 1 0 1.241869 9.368535 10.451443 42 1 0 4.693417 8.588160 4.956368 43 1 0 5.024715 6.919657 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042653 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836995 5.622132 5.607735 4.199074 4.784797 7 N 6.511900 5.392310 3.606610 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608014 4.760737 4.200624 4.229331 10 N 9.348080 14.558729 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979197 3.041004 3.754283 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021459 2.345099 3.634915 2.786263 2.485636 17 C 6.303946 1.341817 4.100811 4.172986 3.815611 18 C 7.040913 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603093 2.370816 4.863350 4.810382 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960275 23 C 1.692405 8.359072 6.623886 4.437163 4.346876 24 C 2.558908 8.498964 6.086600 4.896956 4.846846 25 C 3.991258 9.719094 7.085328 6.355388 6.282187 26 C 4.684125 10.794631 8.440737 7.305181 7.200301 27 C 6.061927 11.966684 9.451842 8.643948 8.531508 28 C 6.765337 12.172735 9.302934 9.132774 9.036691 29 C 6.312679 11.236447 8.096063 8.399488 8.331052 30 C 5.003429 9.983112 6.897041 7.016018 6.963117 31 C 8.189641 13.479576 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011534 5.970663 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120297 7.691588 5.209797 5.074571 38 H 4.396403 10.832819 8.828181 7.150602 7.033601 39 H 6.750837 12.823660 10.479609 9.429830 9.302229 40 H 7.147016 11.592884 8.225039 9.030034 8.974411 41 H 4.952221 9.313058 5.952539 6.581591 6.560729 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841558 3.550349 5.556352 12.880224 17 C 5.146781 4.463728 4.539431 6.594197 13.657844 18 C 5.860957 4.693954 5.039347 6.832640 13.623548 19 C 5.831825 4.216090 4.589355 6.116186 12.863780 20 C 5.183930 3.489484 3.577875 5.029387 12.088883 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835197 2.305284 7.769188 24 C 8.882299 8.031640 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387307 26 C 11.302867 10.504705 9.466734 3.717020 4.829369 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175810 10.895314 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429433 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031378 34 H 4.248040 4.192472 3.664906 5.766896 13.117372 35 H 6.708377 5.605412 6.057639 7.738234 14.259486 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683289 3.342425 7.709906 38 H 11.150888 10.565652 9.441619 4.076596 5.628884 39 H 13.420826 12.631422 11.591416 5.821713 3.485850 40 H 12.672203 11.238947 10.569579 4.849335 3.492373 41 H 10.207558 8.825118 8.124704 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588703 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837606 7.201415 5.657071 4.737060 5.834838 24 C 9.032483 7.622655 5.701283 4.792940 5.749090 25 C 10.393786 9.047220 7.018453 6.159527 7.020457 26 C 11.505100 10.018644 8.138327 7.296596 8.232904 27 C 12.768986 11.340400 9.372334 8.554134 9.425870 28 C 13.030898 11.778284 9.630712 8.835299 9.574729 29 C 12.066855 10.970583 8.710252 7.928055 8.560070 30 C 10.724687 9.600481 7.370374 6.555480 7.230845 31 C 14.403405 13.185922 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666009 7.921922 6.570498 5.683203 6.795838 38 H 11.479897 9.854689 8.181449 7.345163 8.375066 39 H 13.639154 12.127639 10.254029 9.444010 10.360501 40 H 12.455052 11.509486 9.161622 8.420349 8.929417 41 H 10.015129 9.052796 6.731865 5.939044 6.489730 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248975 2.985236 22 C 4.478404 5.648288 6.065999 5.453518 4.276330 23 C 6.414822 7.599946 8.195513 7.749997 6.646288 24 C 6.522307 7.602224 7.965666 7.355240 6.286819 25 C 7.824277 8.813551 9.054551 8.386437 7.395039 26 C 8.948044 9.972111 10.306052 9.706562 8.708559 27 C 10.170819 11.131170 11.372683 10.731522 9.789332 28 C 10.405968 11.265316 11.335170 10.603477 9.740466 29 C 9.463364 10.259797 10.215269 9.413781 8.590332 30 C 8.139167 8.994088 9.019270 8.233900 7.342185 31 C 11.764644 12.575355 12.582891 11.833411 11.022359 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269023 8.457557 9.132154 8.759008 7.673569 38 H 8.995091 10.087434 10.560428 10.047006 9.007827 39 H 11.054636 12.038431 12.340166 11.740849 10.788576 40 H 9.878078 10.576905 10.391088 9.527950 8.793546 41 H 7.470072 8.258139 8.169967 7.312049 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103095 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655080 7.248937 8.694851 34 H 3.871665 4.586692 6.227139 6.565210 7.933186 35 H 6.002438 7.045571 9.117706 8.853341 9.876884 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129689 5.934282 7.125804 43 H 2.781765 3.515350 5.260547 5.426783 6.739646 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507022 13.754073 13.966706 12.958656 11.631225 33 H 9.553124 10.903746 11.457989 10.760065 9.390042 34 H 8.942487 10.221627 10.597866 9.768391 8.423476 35 H 11.123491 12.141542 12.048839 10.912895 9.774446 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222729 5.269767 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330198 9.478086 9.586085 8.564370 7.279373 43 H 7.750526 8.999322 9.356094 8.542899 7.218618 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984016 5.188041 3.807685 0.000000 35 H 13.251129 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270452 6.972084 10.037491 38 H 4.578454 12.512358 9.285241 8.859420 11.408387 39 H 2.670362 14.643654 11.625363 11.037481 13.109989 40 H 2.673952 13.296038 11.386267 10.283991 11.029141 41 H 4.597553 10.875807 8.953650 7.868377 8.912702 42 H 10.907863 4.578281 3.834523 4.521747 6.147319 43 H 10.729775 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103078 4.794031 4.298845 4.958024 2.482135 42 H 2.680801 7.106749 8.503060 10.412397 8.899881 43 H 3.325794 6.093725 7.711587 9.822821 9.072590 41 42 43 41 H 0.000000 42 H 6.535901 0.000000 43 H 6.700779 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681658710 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3159 3040. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000487 0.000000020 0.000000042 2 9 -0.000000752 -0.000000497 0.000000375 3 9 -0.000000711 0.000000093 -0.000000173 4 8 -0.000000003 0.000000048 -0.000000044 5 1 0.000000021 -0.000000090 0.000000086 6 7 -0.000000524 0.000000361 -0.000000394 7 7 -0.000000736 0.000000341 -0.000000416 8 7 -0.000000433 0.000000333 -0.000000353 9 7 0.000000252 -0.000000011 0.000000045 10 7 0.000001062 -0.000000183 0.000000302 11 6 -0.000000777 0.000000379 -0.000000439 12 6 -0.000000350 0.000000353 -0.000000362 13 6 -0.000000281 0.000000315 -0.000000324 14 6 -0.000000222 0.000000075 -0.000000098 15 6 -0.000000483 -0.000000059 0.000000000 16 6 -0.000000525 -0.000000223 0.000000122 17 6 -0.000000756 -0.000000363 0.000000242 18 6 -0.000000966 -0.000000388 0.000000212 19 6 -0.000000942 -0.000000231 0.000000088 20 6 -0.000000736 -0.000000063 -0.000000026 21 6 -0.000000100 0.000000035 -0.000000048 22 6 0.000000181 0.000000043 -0.000000026 23 6 0.000000678 -0.000000022 0.000000110 24 6 0.000000517 -0.000000016 0.000000078 25 6 0.000000662 -0.000000062 0.000000143 26 6 0.000000942 -0.000000065 0.000000188 27 6 0.000001067 -0.000000085 0.000000230 28 6 0.000000865 -0.000000126 0.000000216 29 6 0.000000549 -0.000000125 0.000000179 30 6 0.000000459 -0.000000081 0.000000142 31 6 0.000000973 -0.000000160 0.000000252 32 1 -0.000000988 0.000000373 -0.000000468 33 1 -0.000000104 0.000000350 -0.000000332 34 1 -0.000000334 -0.000000225 0.000000165 35 1 -0.000001141 -0.000000500 0.000000311 36 1 -0.000000252 0.000000067 -0.000000095 37 1 0.000000919 -0.000000040 0.000000150 38 1 0.000001104 -0.000000052 0.000000185 39 1 0.000001287 -0.000000105 0.000000259 40 1 0.000000415 -0.000000137 0.000000172 41 1 0.000000224 -0.000000076 0.000000094 42 1 -0.000000444 0.000000368 -0.000000386 43 1 -0.000000102 0.000000429 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 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= 2.00D-11 DEPred=-2.24D-12 R=-8.92D+00 Trust test=-8.92D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00326 0.00433 0.00498 0.00880 Eigenvalues --- 0.01235 0.01499 0.01542 0.01717 0.01798 Eigenvalues --- 0.01826 0.01879 0.01948 0.02032 0.02072 Eigenvalues --- 0.02075 0.02087 0.02138 0.02143 0.02160 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02231 Eigenvalues --- 0.02298 0.02313 0.02377 0.02490 0.02516 Eigenvalues --- 0.02545 0.03448 0.04000 0.04770 0.04876 Eigenvalues --- 0.05524 0.06209 0.06470 0.07240 0.07394 Eigenvalues --- 0.07898 0.08265 0.09481 0.12514 0.12811 Eigenvalues --- 0.15520 0.15647 0.15825 0.15933 0.15964 Eigenvalues --- 0.15987 0.16002 0.16006 0.16017 0.16098 Eigenvalues --- 0.16240 0.16499 0.19076 0.20898 0.22040 Eigenvalues --- 0.22557 0.22935 0.23301 0.23473 0.23683 Eigenvalues --- 0.23891 0.24351 0.24396 0.24857 0.24915 Eigenvalues --- 0.25058 0.25081 0.25304 0.25861 0.26050 Eigenvalues --- 0.27314 0.28356 0.32277 0.33483 0.34257 Eigenvalues --- 0.34375 0.34760 0.34955 0.35233 0.35318 Eigenvalues --- 0.35364 0.35381 0.35457 0.35549 0.35810 Eigenvalues --- 0.35839 0.35922 0.36390 0.36725 0.39547 Eigenvalues --- 0.40317 0.40657 0.41005 0.41845 0.42479 Eigenvalues --- 0.43492 0.43806 0.44622 0.45499 0.45780 Eigenvalues --- 0.46290 0.46639 0.46786 0.47229 0.48941 Eigenvalues --- 0.49234 0.51040 0.51641 0.52434 0.52502 Eigenvalues --- 0.53248 0.54412 0.54661 0.55719 0.56971 Eigenvalues --- 0.60312 0.66215 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.41945936D-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= 8.97461716D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002851 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 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-3.05490 0.00000 0.00000 0.00004 0.00004 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.994243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191723 5.345743 7.723916 2 9 0 -0.335871 7.412553 1.483831 3 9 0 2.977738 10.159951 4.812902 4 8 0 2.744272 5.924450 5.047891 5 1 0 1.795639 5.745324 5.010044 6 7 0 5.130057 6.101389 1.596956 7 7 0 4.904452 8.157173 2.514139 8 7 0 4.749715 7.198055 3.451814 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118783 9.171738 15.934270 11 6 0 5.130456 7.448867 1.423898 12 6 0 4.882306 5.982317 2.886140 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940645 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136095 16 6 0 1.210868 7.396437 3.246451 17 6 0 0.444868 8.101607 2.330072 18 6 0 0.410470 9.499380 2.324934 19 6 0 1.256426 10.162282 3.182612 20 6 0 2.068642 9.490687 4.049208 21 6 0 2.590306 7.835849 6.478409 22 6 0 2.218637 7.113598 7.600823 23 6 0 1.744037 5.493610 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072036 6.430095 12.141099 27 6 0 0.716542 6.904111 13.393332 28 6 0 0.546418 8.280088 13.593529 29 6 0 0.737099 9.171736 12.529720 30 6 0 1.092037 8.687485 11.281690 31 6 0 0.179511 8.772716 14.884716 32 1 0 5.308388 7.923446 0.468542 33 1 0 4.790148 5.064127 3.447903 34 1 0 1.201958 6.313931 3.200290 35 1 0 -0.324845 10.004668 1.700603 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571480 4.612065 9.951378 38 1 0 1.206260 5.361713 12.008418 39 1 0 0.571535 6.216462 14.219348 40 1 0 0.605294 10.236657 12.687991 41 1 0 1.241784 9.368528 10.451425 42 1 0 4.693417 8.588149 4.956374 43 1 0 5.024704 6.919643 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042662 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622127 5.607737 4.199074 4.784798 7 N 6.511897 5.392307 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710160 2.862050 3.642125 9 N 2.599549 7.608023 4.760737 4.200624 4.229332 10 N 9.348079 14.558744 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184930 12 C 5.572122 5.589402 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485637 17 C 6.303954 1.341817 4.100811 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960276 23 C 1.692405 8.359086 6.623885 4.437162 4.346880 24 C 2.558908 8.498977 6.086599 4.896956 4.846849 25 C 3.991258 9.719108 7.085329 6.355388 6.282189 26 C 4.684125 10.794665 8.440734 7.305180 7.200310 27 C 6.061926 11.966717 9.451840 8.643948 8.531516 28 C 6.765336 12.172750 9.302936 9.132773 9.036693 29 C 6.312678 11.236443 8.096068 8.399488 8.331047 30 C 5.003429 9.983106 6.897046 7.016017 6.963111 31 C 8.189640 13.479592 10.544948 10.557166 10.454001 32 H 8.306540 5.757559 5.413626 5.616147 6.140754 33 H 5.011528 5.970658 5.578124 2.736005 3.445489 34 H 4.730773 2.553061 4.532745 2.438044 1.987707 35 H 8.019912 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120311 7.691588 5.209797 5.074575 38 H 4.396402 10.832869 8.828175 7.150602 7.033617 39 H 6.750837 12.823705 10.479606 9.429830 9.302241 40 H 7.147016 11.592866 8.225047 9.030033 8.974401 41 H 4.952220 9.313032 5.952547 6.581590 6.560716 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934872 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040084 16 C 4.445000 3.841557 3.550348 5.556358 12.880233 17 C 5.146778 4.463727 4.539429 6.594205 13.657857 18 C 5.860955 4.693953 5.039345 6.832649 13.623563 19 C 5.831824 4.216090 4.589355 6.116193 12.863792 20 C 5.183930 3.489486 3.577875 5.029391 12.088890 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481374 7.987648 6.835191 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302855 10.504693 9.466719 3.717019 4.829369 27 C 12.620538 11.724572 10.732506 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175814 10.895322 10.119530 4.211407 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664903 5.766902 13.117380 35 H 6.708373 5.605410 6.057637 7.738245 14.259505 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887576 7.683285 3.342425 7.709902 38 H 11.150868 10.565631 9.441595 4.076593 5.628885 39 H 13.420810 12.631407 11.591398 5.821711 3.485850 40 H 12.672213 11.238962 10.569593 4.849337 3.492372 41 H 10.207570 8.825135 8.124721 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227254 2.077635 4.588698 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950825 3.587049 2.568665 1.398115 17 C 4.816841 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201409 5.657065 4.737060 5.834843 24 C 9.032481 7.622650 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018448 6.159527 7.020462 26 C 11.505089 10.018630 8.138311 7.296593 8.232914 27 C 12.768976 11.340388 9.372320 8.554133 9.425880 28 C 13.030896 11.778280 9.630708 8.835299 9.574735 29 C 12.066862 10.970587 8.710259 7.928057 8.560071 30 C 10.724694 9.600486 7.370383 6.555482 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458334 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921916 6.570493 5.683203 6.795844 38 H 11.479878 9.854665 8.181421 7.345158 8.375080 39 H 13.639139 12.127620 10.254008 9.444007 10.360514 40 H 12.455065 11.509497 9.161638 8.420353 8.929414 41 H 10.015143 9.052809 6.731885 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648294 6.066006 5.453522 4.276332 23 C 6.414831 7.599958 8.195525 7.750005 6.646293 24 C 6.522316 7.602235 7.965677 7.355248 6.286823 25 C 7.824286 8.813563 9.054564 8.386447 7.395045 26 C 8.948065 9.972138 10.306080 9.706581 8.708568 27 C 10.170838 11.131196 11.372710 10.731540 9.789342 28 C 10.405977 11.265329 11.335184 10.603488 9.740472 29 C 9.463363 10.259795 10.215268 9.413783 8.590334 30 C 8.139164 8.994083 9.019267 8.233900 7.342186 31 C 11.764653 12.575368 12.582906 11.833422 11.022366 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276857 5.418237 6.333570 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269032 8.457568 9.132165 8.759016 7.673574 38 H 8.995121 10.087473 10.560466 10.047031 9.007839 39 H 11.054662 12.038467 12.340201 11.740873 10.788588 40 H 9.878069 10.576892 10.391077 9.527944 8.793545 41 H 7.470057 8.258119 8.169948 7.312037 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586697 6.227149 6.565218 7.933195 35 H 6.002441 7.045578 9.117720 8.853355 9.876900 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934276 7.125799 43 H 2.781764 3.515345 5.260537 5.426774 6.739637 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507013 13.754065 13.966705 12.958663 11.631231 33 H 9.553109 10.903732 11.457983 10.760068 9.390046 34 H 8.942508 10.221647 10.597874 9.768389 8.423471 35 H 11.123525 12.141575 12.048857 10.912895 9.774443 36 H 6.254806 7.323527 7.309470 6.214289 4.917227 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330179 9.478069 9.586082 8.564380 7.279384 43 H 7.750500 8.999299 9.356087 8.542908 7.218628 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984025 5.188039 3.807681 0.000000 35 H 13.251148 6.130479 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270445 6.972094 10.037504 38 H 4.578455 12.512341 9.285216 8.859451 11.408434 39 H 2.670362 14.643641 11.625343 11.037508 13.110033 40 H 2.673952 13.296051 11.386276 10.283981 11.029128 41 H 4.597553 10.875821 8.953662 7.868361 8.912680 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103087 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503028 10.412373 8.899901 43 H 3.325795 6.093716 7.711546 9.822789 9.072610 41 42 43 41 H 0.000000 42 H 6.535927 0.000000 43 H 6.700806 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680142516 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000038 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3020 2914. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 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 0.000000476 0.000000008 0.000000031 2 9 -0.000000760 -0.000000509 0.000000366 3 9 -0.000000722 0.000000069 -0.000000169 4 8 -0.000000045 0.000000030 -0.000000070 5 1 0.000000049 -0.000000096 0.000000104 6 7 -0.000000556 0.000000347 -0.000000405 7 7 -0.000000722 0.000000361 -0.000000413 8 7 -0.000000458 0.000000339 -0.000000392 9 7 0.000000252 -0.000000005 -0.000000008 10 7 0.000001056 -0.000000178 0.000000313 11 6 -0.000000771 0.000000373 -0.000000408 12 6 -0.000000299 0.000000348 -0.000000370 13 6 -0.000000321 0.000000315 -0.000000331 14 6 -0.000000176 0.000000131 -0.000000120 15 6 -0.000000480 -0.000000093 0.000000048 16 6 -0.000000495 -0.000000216 0.000000139 17 6 -0.000000745 -0.000000398 0.000000225 18 6 -0.000000973 -0.000000342 0.000000227 19 6 -0.000000939 -0.000000219 0.000000092 20 6 -0.000000716 -0.000000061 -0.000000039 21 6 -0.000000120 0.000000084 -0.000000098 22 6 0.000000159 0.000000032 0.000000046 23 6 0.000000691 -0.000000004 0.000000094 24 6 0.000000552 -0.000000050 0.000000131 25 6 0.000000633 -0.000000056 0.000000130 26 6 0.000000954 -0.000000079 0.000000183 27 6 0.000001032 -0.000000081 0.000000241 28 6 0.000000857 -0.000000118 0.000000238 29 6 0.000000574 -0.000000116 0.000000199 30 6 0.000000455 -0.000000077 0.000000137 31 6 0.000000991 -0.000000177 0.000000212 32 1 -0.000000994 0.000000370 -0.000000460 33 1 -0.000000101 0.000000355 -0.000000329 34 1 -0.000000340 -0.000000229 0.000000176 35 1 -0.000001150 -0.000000505 0.000000317 36 1 -0.000000255 0.000000063 -0.000000092 37 1 0.000000912 -0.000000034 0.000000144 38 1 0.000001091 -0.000000050 0.000000183 39 1 0.000001282 -0.000000106 0.000000248 40 1 0.000000424 -0.000000140 0.000000168 41 1 0.000000239 -0.000000076 0.000000100 42 1 -0.000000438 0.000000358 -0.000000393 43 1 -0.000000104 0.000000431 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 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= 1.50D-11 DEPred=-3.99D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00086 0.00326 0.00433 0.00508 0.00880 Eigenvalues --- 0.01235 0.01497 0.01542 0.01716 0.01798 Eigenvalues --- 0.01826 0.01875 0.01957 0.02032 0.02072 Eigenvalues --- 0.02075 0.02081 0.02138 0.02143 0.02156 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02226 Eigenvalues --- 0.02299 0.02314 0.02378 0.02490 0.02517 Eigenvalues --- 0.02546 0.03454 0.04003 0.04777 0.04877 Eigenvalues --- 0.05524 0.06207 0.06476 0.07252 0.07410 Eigenvalues --- 0.07893 0.08267 0.09482 0.12530 0.12822 Eigenvalues --- 0.15533 0.15652 0.15830 0.15932 0.15964 Eigenvalues --- 0.15988 0.16002 0.16006 0.16018 0.16097 Eigenvalues --- 0.16238 0.16497 0.19085 0.20914 0.22041 Eigenvalues --- 0.22554 0.22937 0.23304 0.23464 0.23683 Eigenvalues --- 0.23889 0.24358 0.24398 0.24860 0.24913 Eigenvalues --- 0.25058 0.25081 0.25308 0.25861 0.26054 Eigenvalues --- 0.27315 0.28364 0.32280 0.33495 0.34262 Eigenvalues --- 0.34377 0.34761 0.34955 0.35234 0.35318 Eigenvalues --- 0.35366 0.35383 0.35456 0.35550 0.35811 Eigenvalues --- 0.35842 0.35923 0.36403 0.36726 0.39574 Eigenvalues --- 0.40286 0.40681 0.41009 0.41849 0.42480 Eigenvalues --- 0.43514 0.43818 0.44633 0.45502 0.45784 Eigenvalues --- 0.46278 0.46638 0.46790 0.47236 0.48935 Eigenvalues --- 0.49232 0.50994 0.51649 0.52431 0.52469 Eigenvalues --- 0.53299 0.54417 0.54697 0.55749 0.56975 Eigenvalues --- 0.60319 0.66245 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.01722579D-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= 8.55137867D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 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2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 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D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 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-0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.713667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345743 7.723917 2 9 0 -0.335878 7.412539 1.483842 3 9 0 2.977733 10.159951 4.812900 4 8 0 2.744284 5.924449 5.047892 5 1 0 1.795651 5.745319 5.010047 6 7 0 5.130059 6.101396 1.596952 7 7 0 4.904447 8.157180 2.514135 8 7 0 4.749717 7.198062 3.451810 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118788 9.171741 15.934266 11 6 0 5.130452 7.448875 1.423894 12 6 0 4.882313 5.982324 2.886137 13 6 0 4.434282 7.540911 4.813509 14 6 0 2.940651 7.315773 5.143661 15 6 0 2.029510 8.098633 4.136098 16 6 0 1.210867 7.396430 3.246457 17 6 0 0.444862 8.101596 2.330080 18 6 0 0.410458 9.499369 2.324941 19 6 0 1.256415 10.162275 3.182616 20 6 0 2.068637 9.490683 4.049209 21 6 0 2.590311 7.835849 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744043 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072003 6.430093 12.141091 27 6 0 0.716507 6.904110 13.393323 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737129 9.171740 12.529726 30 6 0 1.092067 8.687487 11.281696 31 6 0 0.179507 8.772719 14.884713 32 1 0 5.308378 7.923453 0.468536 33 1 0 4.790162 5.064134 3.447901 34 1 0 1.201961 6.313924 3.200297 35 1 0 -0.324861 10.004653 1.700614 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571489 4.612065 9.951379 38 1 0 1.206199 5.361708 12.008404 39 1 0 0.571474 6.216459 14.219332 40 1 0 0.605349 10.236663 12.688001 41 1 0 1.241840 9.368533 10.451436 42 1 0 4.693418 8.588156 4.956370 43 1 0 5.024712 6.919652 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042655 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784797 7 N 6.511899 5.392309 3.606610 4.008905 4.659534 8 N 5.312746 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608016 4.760738 4.200624 4.229331 10 N 9.348080 14.558732 11.586621 11.715598 11.607929 11 C 7.262887 5.466779 4.844533 4.599025 5.184929 12 C 5.572125 5.589406 4.979197 3.041004 3.754284 13 C 4.279984 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021460 2.345099 3.634915 2.786263 2.485637 17 C 6.303948 1.341817 4.100811 4.172986 3.815612 18 C 7.040915 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675422 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359076 6.623886 4.437163 4.346877 24 C 2.558908 8.498967 6.086600 4.896956 4.846847 25 C 3.991258 9.719097 7.085329 6.355388 6.282187 26 C 4.684125 10.794641 8.440736 7.305181 7.200303 27 C 6.061927 11.966693 9.451841 8.643948 8.531510 28 C 6.765337 12.172738 9.302935 9.132773 9.036691 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963114 31 C 8.189640 13.479579 10.544947 10.557167 10.453999 32 H 8.306541 5.757561 5.413624 5.616146 6.140752 33 H 5.011532 5.970663 5.578124 2.736006 3.445491 34 H 4.730768 2.553061 4.532745 2.438044 1.987706 35 H 8.019905 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218004 3.374497 3.640194 37 H 2.425814 9.120301 7.691588 5.209797 5.074572 38 H 4.396403 10.832835 8.828179 7.150602 7.033606 39 H 6.750837 12.823674 10.479608 9.429830 9.302232 40 H 7.147016 11.592876 8.225042 9.030033 8.974406 41 H 4.952221 9.313047 5.952542 6.581591 6.560724 42 H 4.942772 6.223691 2.331243 3.301944 4.059760 43 H 3.934877 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689423 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633252 12.040079 16 C 4.445003 3.841558 3.550349 5.556353 12.880226 17 C 5.146781 4.463728 4.539431 6.594198 13.657847 18 C 5.860957 4.693954 5.039347 6.832642 13.623552 19 C 5.831825 4.216090 4.589355 6.116188 12.863783 20 C 5.183931 3.489484 3.577875 5.029388 12.088885 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337189 8.379371 2.436601 5.387306 26 C 11.302864 10.504701 9.466729 3.717020 4.829369 27 C 12.620545 11.724580 10.732515 4.857053 3.506603 28 C 13.025909 11.906321 11.031453 5.057774 2.591640 29 C 12.175812 10.895317 10.119527 4.211406 3.510483 30 C 10.806827 9.575259 8.769487 2.826846 4.831882 31 C 14.429433 13.256514 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248039 4.192471 3.664906 5.766897 13.117373 35 H 6.708377 5.605411 6.057639 7.738236 14.259490 36 H 6.276098 4.755605 4.183011 2.555968 9.718814 37 H 9.202064 8.887579 7.683288 3.342425 7.709904 38 H 11.150881 10.565645 9.441611 4.076595 5.628884 39 H 13.420821 12.631417 11.591410 5.821712 3.485850 40 H 12.672206 11.238953 10.569585 4.849336 3.492372 41 H 10.207562 8.825125 8.124710 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588702 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837604 7.201413 5.657069 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749091 25 C 10.393785 9.047218 7.018452 6.159527 7.020458 26 C 11.505096 10.018639 8.138322 7.296595 8.232907 27 C 12.768983 11.340396 9.372330 8.554134 9.425873 28 C 13.030897 11.778283 9.630711 8.835299 9.574730 29 C 12.066858 10.970585 8.710255 7.928056 8.560070 30 C 10.724690 9.600483 7.370378 6.555481 7.230845 31 C 14.403405 13.185921 11.002255 10.229111 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708591 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921920 6.570497 5.683203 6.795840 38 H 11.479890 9.854681 8.181440 7.345161 8.375070 39 H 13.639149 12.127633 10.254022 9.444009 10.360505 40 H 12.455057 11.509490 9.161628 8.420351 8.929415 41 H 10.015134 9.052801 6.731873 5.939045 6.489728 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066001 5.453519 4.276330 23 C 6.414825 7.599949 8.195516 7.749999 6.646289 24 C 6.522309 7.602227 7.965669 7.355242 6.286820 25 C 7.824279 8.813554 9.054554 8.386440 7.395041 26 C 8.948050 9.972119 10.306060 9.706568 8.708561 27 C 10.170824 11.131177 11.372691 10.731527 9.789335 28 C 10.405970 11.265319 11.335173 10.603480 9.740467 29 C 9.463363 10.259795 10.215267 9.413781 8.590332 30 C 8.139165 8.994085 9.019268 8.233899 7.342185 31 C 11.764646 12.575358 12.582894 11.833414 11.022361 32 H 4.978373 5.210650 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269025 8.457560 9.132157 8.759010 7.673571 38 H 8.995101 10.087446 10.560440 10.047014 9.007831 39 H 11.054644 12.038442 12.340177 11.740856 10.788580 40 H 9.878074 10.576899 10.391083 9.527947 8.793545 41 H 7.470065 8.258131 8.169959 7.312044 6.456549 42 H 4.058592 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655078 7.248936 8.694849 34 H 3.871665 4.586693 6.227141 6.565211 7.933188 35 H 6.002439 7.045572 9.117709 8.853345 9.876888 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716135 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911002 4.625114 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129687 5.934280 7.125803 43 H 2.781765 3.515348 5.260544 5.426780 6.739643 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507019 13.754070 13.966706 12.958658 11.631227 33 H 9.553119 10.903742 11.457987 10.760066 9.390044 34 H 8.942493 10.221633 10.597867 9.768389 8.423473 35 H 11.123501 12.141551 12.048843 10.912893 9.774443 36 H 6.254808 7.323528 7.309470 6.214286 4.917224 37 H 2.889559 4.222729 5.269765 5.304212 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330192 9.478081 9.586085 8.564375 7.279378 43 H 7.750518 8.999315 9.356092 8.542903 7.218622 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876816 4.161834 0.000000 34 H 11.984018 5.188040 3.807685 0.000000 35 H 13.251133 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511486 5.821569 37 H 6.602003 10.716993 7.270450 6.972086 10.037494 38 H 4.578454 12.512352 9.285233 8.859429 11.408402 39 H 2.670361 14.643650 11.625356 11.037489 13.110002 40 H 2.673952 13.296043 11.386271 10.283986 11.029134 41 H 4.597553 10.875812 8.953655 7.868370 8.912693 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729774 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326380 4.667926 2.453911 0.000000 40 H 6.535481 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503050 10.412389 8.899888 43 H 3.325794 6.093723 7.711574 9.822810 9.072598 41 42 43 41 H 0.000000 42 H 6.535911 0.000000 43 H 6.700789 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681387745 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000025 -0.000015 0.000008 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3354 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 0.000000482 0.000000024 0.000000052 2 9 -0.000000759 -0.000000502 0.000000370 3 9 -0.000000699 0.000000105 -0.000000163 4 8 0.000000012 0.000000066 -0.000000037 5 1 0.000000005 -0.000000098 0.000000083 6 7 -0.000000520 0.000000377 -0.000000404 7 7 -0.000000739 0.000000330 -0.000000412 8 7 -0.000000429 0.000000344 -0.000000345 9 7 0.000000253 0.000000005 0.000000046 10 7 0.000001063 -0.000000184 0.000000299 11 6 -0.000000776 0.000000364 -0.000000447 12 6 -0.000000354 0.000000359 -0.000000362 13 6 -0.000000289 0.000000313 -0.000000322 14 6 -0.000000222 0.000000087 -0.000000110 15 6 -0.000000493 -0.000000078 -0.000000010 16 6 -0.000000506 -0.000000222 0.000000144 17 6 -0.000000749 -0.000000340 0.000000247 18 6 -0.000000964 -0.000000379 0.000000219 19 6 -0.000000965 -0.000000240 0.000000064 20 6 -0.000000743 -0.000000081 -0.000000029 21 6 -0.000000092 0.000000037 -0.000000060 22 6 0.000000181 0.000000025 -0.000000017 23 6 0.000000683 -0.000000034 0.000000105 24 6 0.000000511 -0.000000023 0.000000074 25 6 0.000000663 -0.000000058 0.000000144 26 6 0.000000939 -0.000000073 0.000000191 27 6 0.000001064 -0.000000089 0.000000226 28 6 0.000000861 -0.000000123 0.000000231 29 6 0.000000552 -0.000000122 0.000000180 30 6 0.000000465 -0.000000077 0.000000132 31 6 0.000000971 -0.000000158 0.000000257 32 1 -0.000000988 0.000000372 -0.000000466 33 1 -0.000000103 0.000000346 -0.000000330 34 1 -0.000000336 -0.000000222 0.000000161 35 1 -0.000001135 -0.000000504 0.000000316 36 1 -0.000000253 0.000000067 -0.000000092 37 1 0.000000920 -0.000000037 0.000000150 38 1 0.000001102 -0.000000051 0.000000183 39 1 0.000001285 -0.000000108 0.000000259 40 1 0.000000417 -0.000000132 0.000000172 41 1 0.000000227 -0.000000077 0.000000093 42 1 -0.000000445 0.000000365 -0.000000385 43 1 -0.000000096 0.000000427 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 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= 1.36D-12 DEPred=-1.71D-12 R=-7.96D-01 Trust test=-7.96D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00089 0.00325 0.00433 0.00499 0.00875 Eigenvalues --- 0.01235 0.01500 0.01542 0.01716 0.01798 Eigenvalues --- 0.01826 0.01878 0.01952 0.02032 0.02072 Eigenvalues --- 0.02075 0.02086 0.02138 0.02143 0.02157 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02230 Eigenvalues --- 0.02298 0.02314 0.02378 0.02490 0.02517 Eigenvalues --- 0.02547 0.03458 0.04018 0.04773 0.04879 Eigenvalues --- 0.05524 0.06212 0.06473 0.07242 0.07400 Eigenvalues --- 0.07887 0.08265 0.09482 0.12517 0.12807 Eigenvalues --- 0.15510 0.15648 0.15828 0.15928 0.15965 Eigenvalues --- 0.15988 0.16002 0.16006 0.16018 0.16094 Eigenvalues --- 0.16241 0.16495 0.19078 0.20909 0.22040 Eigenvalues --- 0.22556 0.22933 0.23295 0.23450 0.23679 Eigenvalues --- 0.23890 0.24364 0.24394 0.24865 0.24917 Eigenvalues --- 0.25058 0.25081 0.25312 0.25860 0.26055 Eigenvalues --- 0.27326 0.28376 0.32278 0.33507 0.34255 Eigenvalues --- 0.34377 0.34763 0.34955 0.35234 0.35318 Eigenvalues --- 0.35365 0.35382 0.35456 0.35550 0.35815 Eigenvalues --- 0.35844 0.35925 0.36411 0.36721 0.39573 Eigenvalues --- 0.40326 0.40674 0.41007 0.41849 0.42481 Eigenvalues --- 0.43518 0.43812 0.44631 0.45504 0.45797 Eigenvalues --- 0.46279 0.46635 0.46791 0.47231 0.48937 Eigenvalues --- 0.49246 0.50968 0.51640 0.52434 0.52509 Eigenvalues --- 0.53241 0.54419 0.54696 0.55766 0.56974 Eigenvalues --- 0.60321 0.66240 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.44607300D-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= 8.88466995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09683 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19457 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06673 0.00000 0.00000 0.00002 0.00002 -3.06671 D80 0.07443 0.00000 0.00000 0.00002 0.00002 0.07445 D81 0.08714 0.00000 0.00000 0.00003 0.00003 0.08717 D82 -3.05489 0.00000 0.00000 0.00003 0.00003 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.368677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191724 5.345743 7.723916 2 9 0 -0.335872 7.412552 1.483833 3 9 0 2.977738 10.159951 4.812902 4 8 0 2.744274 5.924450 5.047891 5 1 0 1.795641 5.745323 5.010044 6 7 0 5.130057 6.101390 1.596955 7 7 0 4.904451 8.157174 2.514139 8 7 0 4.749715 7.198056 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171739 15.934269 11 6 0 5.130456 7.448868 1.423898 12 6 0 4.882307 5.982318 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210868 7.396436 3.246452 17 6 0 0.444867 8.101606 2.330074 18 6 0 0.410468 9.499378 2.324935 19 6 0 1.256424 10.162281 3.182613 20 6 0 2.068642 9.490686 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600823 23 6 0 1.744038 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072032 6.430094 12.141098 27 6 0 0.716538 6.904111 13.393331 28 6 0 0.546418 8.280089 13.593529 29 6 0 0.737102 9.171736 12.529721 30 6 0 1.092040 8.687485 11.281690 31 6 0 0.179511 8.772717 14.884716 32 1 0 5.308386 7.923447 0.468541 33 1 0 4.790150 5.064128 3.447903 34 1 0 1.201958 6.313930 3.200291 35 1 0 -0.324847 10.004666 1.700605 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571481 4.612065 9.951379 38 1 0 1.206253 5.361712 12.008417 39 1 0 0.571528 6.216462 14.219346 40 1 0 0.605300 10.236658 12.687992 41 1 0 1.241790 9.368529 10.451426 42 1 0 4.693418 8.588150 4.956373 43 1 0 5.024705 6.919644 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622128 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008905 4.659536 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608022 4.760737 4.200624 4.229332 10 N 9.348079 14.558742 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844534 4.599026 5.184931 12 C 5.572123 5.589403 4.979198 3.041004 3.754284 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485637 17 C 6.303953 1.341817 4.100811 4.172986 3.815613 18 C 7.040920 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359084 6.623886 4.437163 4.346879 24 C 2.558908 8.498975 6.086599 4.896956 4.846848 25 C 3.991258 9.719107 7.085329 6.355388 6.282189 26 C 4.684125 10.794662 8.440735 7.305181 7.200309 27 C 6.061927 11.966713 9.451840 8.643948 8.531515 28 C 6.765336 12.172748 9.302935 9.132773 9.036692 29 C 6.312678 11.236443 8.096067 8.399488 8.331047 30 C 5.003429 9.983106 6.897045 7.016017 6.963111 31 C 8.189640 13.479589 10.544948 10.557167 10.454000 32 H 8.306540 5.757559 5.413626 5.616147 6.140754 33 H 5.011528 5.970659 5.578124 2.736005 3.445490 34 H 4.730773 2.553061 4.532745 2.438044 1.987707 35 H 8.019911 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120310 7.691588 5.209797 5.074574 38 H 4.396402 10.832864 8.828176 7.150602 7.033616 39 H 6.750837 12.823701 10.479606 9.429830 9.302240 40 H 7.147016 11.592867 8.225046 9.030033 8.974401 41 H 4.952220 9.313033 5.952547 6.581590 6.560717 42 H 4.942769 6.223691 2.331244 3.301944 4.059760 43 H 3.934873 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880232 17 C 5.146779 4.463727 4.539429 6.594204 13.657855 18 C 5.860955 4.693953 5.039345 6.832648 13.623561 19 C 5.831824 4.216090 4.589355 6.116192 12.863790 20 C 5.183930 3.489485 3.577875 5.029390 12.088889 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846109 4.860840 1.338271 8.896393 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882296 8.031637 7.017598 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302857 10.504694 9.466720 3.717019 4.829369 27 C 12.620539 11.724573 10.732507 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175814 10.895321 10.119530 4.211406 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031374 34 H 4.248037 4.192470 3.664904 5.766901 13.117379 35 H 6.708374 5.605410 6.057637 7.738243 14.259502 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683285 3.342425 7.709903 38 H 11.150870 10.565633 9.441597 4.076593 5.628885 39 H 13.420812 12.631408 11.591400 5.821712 3.485850 40 H 12.672212 11.238961 10.569592 4.849337 3.492372 41 H 10.207569 8.825134 8.124720 2.459590 5.652562 42 H 4.202418 2.488933 2.049203 4.796021 12.000502 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950825 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532013 3.586189 2.569010 3.606994 23 C 8.837603 7.201410 5.657066 4.737060 5.834843 24 C 9.032481 7.622651 5.701279 4.792940 5.749095 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505090 10.018631 8.138312 7.296593 8.232913 27 C 12.768977 11.340389 9.372321 8.554133 9.425879 28 C 13.030896 11.778280 9.630709 8.835299 9.574734 29 C 12.066861 10.970587 8.710259 7.928057 8.560070 30 C 10.724694 9.600486 7.370382 6.555482 7.230845 31 C 14.403404 13.185919 11.002252 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030671 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921917 6.570494 5.683203 6.795843 38 H 11.479880 9.854668 8.181424 7.345158 8.375079 39 H 13.639140 12.127622 10.254010 9.444007 10.360513 40 H 12.455064 11.509496 9.161637 8.420353 8.929414 41 H 10.015142 9.052809 6.731884 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648293 6.066005 5.453522 4.276332 23 C 6.414830 7.599957 8.195523 7.750004 6.646292 24 C 6.522315 7.602234 7.965676 7.355247 6.286823 25 C 7.824285 8.813562 9.054563 8.386445 7.395044 26 C 8.948063 9.972136 10.306077 9.706579 8.708567 27 C 10.170836 11.131193 11.372708 10.731538 9.789341 28 C 10.405976 11.265327 11.335182 10.603486 9.740471 29 C 9.463362 10.259794 10.215267 9.413782 8.590333 30 C 8.139164 8.994083 9.019267 8.233899 7.342185 31 C 11.764652 12.575366 12.582904 11.833420 11.022365 32 H 4.978372 5.210649 5.469860 5.366280 5.076747 33 H 4.276857 5.418237 6.333570 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269031 8.457567 9.132164 8.759015 7.673573 38 H 8.995118 10.087470 10.560462 10.047029 9.007838 39 H 11.054660 12.038464 12.340198 11.740871 10.788587 40 H 9.878069 10.576892 10.391077 9.527944 8.793545 41 H 7.470057 8.258120 8.169949 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297145 6.655074 7.248932 8.694846 34 H 3.871667 4.586697 6.227148 6.565217 7.933194 35 H 6.002441 7.045577 9.117718 8.853353 9.876898 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939564 38 H 6.214334 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129684 5.934277 7.125800 43 H 2.781764 3.515345 5.260538 5.426775 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507014 13.754066 13.966705 12.958662 11.631231 33 H 9.553110 10.903734 11.457984 10.760068 9.390046 34 H 8.942506 10.221645 10.597873 9.768388 8.423471 35 H 11.123521 12.141572 12.048855 10.912894 9.774442 36 H 6.254806 7.323527 7.309470 6.214289 4.917226 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330181 9.478071 9.586082 8.564380 7.279384 43 H 7.750503 8.999302 9.356088 8.542908 7.218628 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984023 5.188039 3.807681 0.000000 35 H 13.251145 6.130479 7.322920 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716992 7.270446 6.972093 10.037503 38 H 4.578455 12.512343 9.285218 8.859448 11.408429 39 H 2.670361 14.643643 11.625345 11.037505 13.110028 40 H 2.673952 13.296050 11.386276 10.283981 11.029128 41 H 4.597553 10.875820 8.953662 7.868362 8.912681 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103086 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503031 10.412375 8.899899 43 H 3.325795 6.093717 7.711549 9.822792 9.072609 41 42 43 41 H 0.000000 42 H 6.535926 0.000000 43 H 6.700804 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680322194 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2068 1776. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2514 1375. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000473 0.000000018 0.000000040 2 9 -0.000000760 -0.000000510 0.000000368 3 9 -0.000000699 0.000000092 -0.000000153 4 8 -0.000000030 0.000000041 -0.000000065 5 1 0.000000033 -0.000000100 0.000000098 6 7 -0.000000553 0.000000356 -0.000000405 7 7 -0.000000723 0.000000357 -0.000000405 8 7 -0.000000455 0.000000346 -0.000000393 9 7 0.000000249 -0.000000005 0.000000011 10 7 0.000001060 -0.000000182 0.000000302 11 6 -0.000000773 0.000000364 -0.000000412 12 6 -0.000000303 0.000000349 -0.000000365 13 6 -0.000000318 0.000000318 -0.000000335 14 6 -0.000000184 0.000000128 -0.000000117 15 6 -0.000000472 -0.000000115 0.000000044 16 6 -0.000000497 -0.000000223 0.000000141 17 6 -0.000000747 -0.000000382 0.000000229 18 6 -0.000000975 -0.000000357 0.000000220 19 6 -0.000000956 -0.000000198 0.000000076 20 6 -0.000000730 -0.000000080 -0.000000041 21 6 -0.000000113 0.000000072 -0.000000091 22 6 0.000000162 0.000000017 0.000000039 23 6 0.000000694 -0.000000010 0.000000090 24 6 0.000000549 -0.000000040 0.000000108 25 6 0.000000636 -0.000000059 0.000000136 26 6 0.000000949 -0.000000077 0.000000176 27 6 0.000001038 -0.000000106 0.000000227 28 6 0.000000860 -0.000000124 0.000000227 29 6 0.000000579 -0.000000106 0.000000178 30 6 0.000000463 -0.000000082 0.000000129 31 6 0.000000975 -0.000000156 0.000000266 32 1 -0.000000994 0.000000371 -0.000000462 33 1 -0.000000101 0.000000350 -0.000000330 34 1 -0.000000339 -0.000000228 0.000000172 35 1 -0.000001146 -0.000000505 0.000000319 36 1 -0.000000255 0.000000066 -0.000000090 37 1 0.000000914 -0.000000029 0.000000143 38 1 0.000001090 -0.000000048 0.000000183 39 1 0.000001278 -0.000000108 0.000000256 40 1 0.000000424 -0.000000131 0.000000174 41 1 0.000000239 -0.000000076 0.000000103 42 1 -0.000000440 0.000000360 -0.000000392 43 1 -0.000000102 0.000000429 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 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= 8.64D-12 DEPred=-1.37D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00327 0.00434 0.00510 0.00873 Eigenvalues --- 0.01234 0.01497 0.01542 0.01716 0.01798 Eigenvalues --- 0.01826 0.01874 0.01958 0.02032 0.02072 Eigenvalues --- 0.02075 0.02081 0.02138 0.02143 0.02152 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02226 Eigenvalues --- 0.02300 0.02315 0.02379 0.02491 0.02517 Eigenvalues --- 0.02547 0.03465 0.04023 0.04785 0.04879 Eigenvalues --- 0.05525 0.06212 0.06477 0.07259 0.07420 Eigenvalues --- 0.07884 0.08266 0.09481 0.12537 0.12826 Eigenvalues --- 0.15525 0.15652 0.15833 0.15927 0.15965 Eigenvalues --- 0.15988 0.16002 0.16006 0.16019 0.16092 Eigenvalues --- 0.16239 0.16496 0.19090 0.20927 0.22040 Eigenvalues --- 0.22555 0.22936 0.23301 0.23447 0.23680 Eigenvalues --- 0.23887 0.24371 0.24395 0.24865 0.24916 Eigenvalues --- 0.25058 0.25081 0.25313 0.25860 0.26060 Eigenvalues --- 0.27321 0.28384 0.32279 0.33519 0.34262 Eigenvalues --- 0.34380 0.34765 0.34955 0.35234 0.35320 Eigenvalues --- 0.35365 0.35383 0.35456 0.35551 0.35815 Eigenvalues --- 0.35848 0.35927 0.36418 0.36724 0.39586 Eigenvalues --- 0.40297 0.40707 0.41013 0.41846 0.42482 Eigenvalues --- 0.43535 0.43819 0.44636 0.45505 0.45799 Eigenvalues --- 0.46275 0.46637 0.46793 0.47246 0.48921 Eigenvalues --- 0.49244 0.50944 0.51637 0.52432 0.52485 Eigenvalues --- 0.53279 0.54424 0.54725 0.55795 0.56976 Eigenvalues --- 0.60323 0.66263 1.26772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.88754637D-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= 8.42094813D-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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 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1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00004 -0.00004 -3.06675 D80 0.07445 -0.00000 0.00000 -0.00004 -0.00004 0.07441 D81 0.08717 -0.00000 0.00000 -0.00004 -0.00004 0.08712 D82 -3.05486 -0.00000 0.00000 -0.00004 -0.00004 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 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=-3.416224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191737 5.345743 7.723918 2 9 0 -0.335880 7.412530 1.483847 3 9 0 2.977729 10.159951 4.812899 4 8 0 2.744289 5.924449 5.047893 5 1 0 1.795657 5.745317 5.010048 6 7 0 5.130061 6.101401 1.596950 7 7 0 4.904445 8.157185 2.514133 8 7 0 4.749718 7.198066 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171743 15.934265 11 6 0 5.130450 7.448880 1.423892 12 6 0 4.882316 5.982329 2.886135 13 6 0 4.434283 7.540915 4.813508 14 6 0 2.940653 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396425 3.246459 17 6 0 0.444859 8.101589 2.330083 18 6 0 0.410452 9.499362 2.324944 19 6 0 1.256408 10.162270 3.182618 20 6 0 2.068633 9.490681 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218646 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071984 6.430092 12.141086 27 6 0 0.716488 6.904109 13.393318 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737147 9.171742 12.529729 30 6 0 1.092085 8.687489 11.281699 31 6 0 0.179506 8.772720 14.884712 32 1 0 5.308375 7.923458 0.468534 33 1 0 4.790167 5.064139 3.447900 34 1 0 1.201963 6.313919 3.200299 35 1 0 -0.324870 10.004645 1.700618 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206165 5.361705 12.008396 39 1 0 0.571440 6.216458 14.219324 40 1 0 0.605380 10.236666 12.688008 41 1 0 1.241872 9.368535 10.451443 42 1 0 4.693417 8.588161 4.956368 43 1 0 5.024716 6.919657 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042652 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836995 5.622132 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606610 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608013 4.760737 4.200624 4.229331 10 N 9.348080 14.558727 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979196 3.041004 3.754283 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485636 17 C 6.303945 1.341817 4.100811 4.172986 3.815611 18 C 7.040912 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359071 6.623886 4.437163 4.346876 24 C 2.558908 8.498963 6.086600 4.896956 4.846846 25 C 3.991258 9.719093 7.085328 6.355388 6.282187 26 C 4.684125 10.794629 8.440737 7.305181 7.200300 27 C 6.061927 11.966682 9.451842 8.643948 8.531508 28 C 6.765337 12.172734 9.302934 9.132774 9.036691 29 C 6.312679 11.236447 8.096063 8.399488 8.331052 30 C 5.003430 9.983112 6.897041 7.016018 6.963117 31 C 8.189641 13.479575 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011534 5.970663 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425813 9.120296 7.691588 5.209797 5.074571 38 H 4.396403 10.832817 8.828181 7.150602 7.033601 39 H 6.750837 12.823658 10.479609 9.429830 9.302228 40 H 7.147016 11.592883 8.225039 9.030034 8.974411 41 H 4.952221 9.313058 5.952539 6.581591 6.560729 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365311 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841559 3.550349 5.556351 12.880223 17 C 5.146781 4.463729 4.539431 6.594196 13.657843 18 C 5.860957 4.693954 5.039347 6.832640 13.623547 19 C 5.831825 4.216090 4.589355 6.116186 12.863779 20 C 5.183930 3.489484 3.577875 5.029387 12.088882 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846111 4.860842 1.338271 8.896393 23 C 8.481379 7.987652 6.835197 2.305284 7.769188 24 C 8.882299 8.031640 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387307 26 C 11.302868 10.504705 9.466734 3.717020 4.829369 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175810 10.895314 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766896 13.117371 35 H 6.708377 5.605412 6.057639 7.738233 14.259484 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683290 3.342425 7.709906 38 H 11.150889 10.565653 9.441620 4.076596 5.628884 39 H 13.420827 12.631423 11.591417 5.821713 3.485850 40 H 12.672202 11.238947 10.569579 4.849335 3.492372 41 H 10.207557 8.825118 8.124704 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588704 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816844 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606990 23 C 8.837606 7.201416 5.657071 4.737060 5.834838 24 C 9.032484 7.622655 5.701284 4.792940 5.749090 25 C 10.393786 9.047220 7.018454 6.159527 7.020456 26 C 11.505100 10.018644 8.138328 7.296596 8.232903 27 C 12.768986 11.340401 9.372335 8.554134 9.425869 28 C 13.030898 11.778284 9.630713 8.835299 9.574728 29 C 12.066855 10.970583 8.710252 7.928055 8.560070 30 C 10.724687 9.600481 7.370375 6.555480 7.230845 31 C 14.403405 13.185923 11.002256 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570499 5.683203 6.795838 38 H 11.479898 9.854690 8.181450 7.345163 8.375065 39 H 13.639154 12.127639 10.254029 9.444010 10.360500 40 H 12.455052 11.509486 9.161622 8.420349 8.929417 41 H 10.015129 9.052796 6.731865 5.939044 6.489730 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248974 2.985236 22 C 4.478404 5.648288 6.065999 5.453518 4.276329 23 C 6.414822 7.599946 8.195513 7.749996 6.646288 24 C 6.522306 7.602223 7.965665 7.355239 6.286818 25 C 7.824277 8.813550 9.054550 8.386436 7.395039 26 C 8.948043 9.972109 10.306051 9.706561 8.708558 27 C 10.170818 11.131168 11.372682 10.731521 9.789332 28 C 10.405967 11.265315 11.335169 10.603476 9.740465 29 C 9.463364 10.259797 10.215268 9.413781 8.590331 30 C 8.139167 8.994087 9.019270 8.233900 7.342185 31 C 11.764643 12.575354 12.582890 11.833410 11.022359 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269022 8.457556 9.132153 8.759007 7.673569 38 H 8.995090 10.087432 10.560426 10.047005 9.007827 39 H 11.054635 12.038430 12.340164 11.740848 10.788575 40 H 9.878078 10.576905 10.391088 9.527949 8.793545 41 H 7.470072 8.258139 8.169967 7.312048 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655081 7.248938 8.694852 34 H 3.871665 4.586692 6.227139 6.565209 7.933186 35 H 6.002438 7.045570 9.117705 8.853340 9.876883 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947157 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664936 2.146930 42 H 2.702893 3.910495 6.129689 5.934282 7.125805 43 H 2.781765 3.515350 5.260547 5.426784 6.739646 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507023 13.754073 13.966706 12.958656 11.631224 33 H 9.553125 10.903747 11.457990 10.760065 9.390042 34 H 8.942486 10.221626 10.597865 9.768391 8.423475 35 H 11.123489 12.141540 12.048838 10.912894 9.774446 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269767 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330199 9.478086 9.586086 8.564370 7.279373 43 H 7.750528 8.999323 9.356095 8.542899 7.218618 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984016 5.188041 3.807685 0.000000 35 H 13.251128 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270453 6.972084 10.037489 38 H 4.578454 12.512359 9.285242 8.859419 11.408385 39 H 2.670362 14.643655 11.625364 11.037480 13.109986 40 H 2.673952 13.296038 11.386267 10.283991 11.029141 41 H 4.597553 10.875806 8.953650 7.868377 8.912702 42 H 10.907863 4.578281 3.834523 4.521747 6.147319 43 H 10.729776 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103077 4.794031 4.298845 4.958024 2.482135 42 H 2.680801 7.106750 8.503061 10.412398 8.899880 43 H 3.325794 6.093726 7.711589 9.822822 9.072590 41 42 43 41 H 0.000000 42 H 6.535901 0.000000 43 H 6.700778 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681842676 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000036 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2068 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2657 586. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 Conv=0.63D-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 -0.000000008 -0.000000012 2 9 -0.000000769 -0.000000500 0.000000364 3 9 -0.000000828 -0.000000008 -0.000000277 4 8 0.000000017 0.000000023 -0.000000050 5 1 0.000000024 -0.000000067 0.000000095 6 7 -0.000000528 0.000000388 -0.000000353 7 7 -0.000000735 0.000000395 -0.000000468 8 7 -0.000000431 0.000000304 -0.000000310 9 7 0.000000223 0.000000031 0.000000158 10 7 0.000001051 -0.000000168 0.000000339 11 6 -0.000000773 0.000000354 -0.000000448 12 6 -0.000000347 0.000000312 -0.000000424 13 6 -0.000000284 0.000000334 -0.000000312 14 6 -0.000000230 -0.000000016 -0.000000162 15 6 -0.000000509 0.000000164 -0.000000035 16 6 -0.000000534 -0.000000272 0.000000128 17 6 -0.000000761 -0.000000363 0.000000224 18 6 -0.000000890 -0.000000189 0.000000284 19 6 -0.000000859 -0.000000643 0.000000180 20 6 -0.000000728 0.000000168 -0.000000044 21 6 -0.000000069 0.000000079 -0.000000086 22 6 0.000000185 -0.000000007 -0.000000065 23 6 0.000000651 0.000000043 0.000000195 24 6 0.000000493 -0.000000082 0.000000155 25 6 0.000000674 -0.000000073 0.000000116 26 6 0.000000967 -0.000000030 0.000000092 27 6 0.000001099 -0.000000242 0.000000195 28 6 0.000000880 -0.000000132 0.000000157 29 6 0.000000563 -0.000000035 0.000000049 30 6 0.000000468 -0.000000164 0.000000117 31 6 0.000000922 -0.000000095 0.000000426 32 1 -0.000000989 0.000000370 -0.000000453 33 1 -0.000000107 0.000000360 -0.000000327 34 1 -0.000000334 -0.000000246 0.000000161 35 1 -0.000001149 -0.000000518 0.000000304 36 1 -0.000000253 0.000000108 -0.000000087 37 1 0.000000921 -0.000000045 0.000000144 38 1 0.000001113 -0.000000044 0.000000203 39 1 0.000001290 -0.000000115 0.000000309 40 1 0.000000393 -0.000000106 0.000000194 41 1 0.000000208 -0.000000064 0.000000096 42 1 -0.000000446 0.000000385 -0.000000381 43 1 -0.000000096 0.000000415 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000050 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= 1.14D-11 DEPred=-3.42D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00097 0.00319 0.00434 0.00486 0.00868 Eigenvalues --- 0.01234 0.01503 0.01542 0.01714 0.01797 Eigenvalues --- 0.01826 0.01883 0.01950 0.02033 0.02072 Eigenvalues --- 0.02075 0.02090 0.02138 0.02142 0.02159 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02239 Eigenvalues --- 0.02297 0.02316 0.02378 0.02490 0.02517 Eigenvalues --- 0.02549 0.03470 0.04035 0.04747 0.04882 Eigenvalues --- 0.05523 0.06206 0.06471 0.07190 0.07368 Eigenvalues --- 0.07871 0.08265 0.09481 0.12388 0.12752 Eigenvalues --- 0.15447 0.15647 0.15828 0.15924 0.15964 Eigenvalues --- 0.15988 0.16003 0.16006 0.16019 0.16091 Eigenvalues --- 0.16244 0.16472 0.19073 0.20881 0.22038 Eigenvalues --- 0.22558 0.22932 0.23258 0.23428 0.23677 Eigenvalues --- 0.23886 0.24374 0.24393 0.24869 0.24921 Eigenvalues --- 0.25058 0.25081 0.25321 0.25859 0.26065 Eigenvalues --- 0.27334 0.28389 0.32261 0.33528 0.34244 Eigenvalues --- 0.34379 0.34760 0.34955 0.35234 0.35322 Eigenvalues --- 0.35361 0.35378 0.35457 0.35551 0.35813 Eigenvalues --- 0.35851 0.35928 0.36426 0.36708 0.39562 Eigenvalues --- 0.40303 0.40607 0.41049 0.41834 0.42482 Eigenvalues --- 0.43466 0.43850 0.44630 0.45511 0.45824 Eigenvalues --- 0.46282 0.46619 0.46792 0.47192 0.48951 Eigenvalues --- 0.49266 0.50918 0.51665 0.52431 0.52500 Eigenvalues --- 0.53093 0.54435 0.54650 0.55828 0.56972 Eigenvalues --- 0.60324 0.66260 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.27732926D-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= 9.72401598D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006914 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96286 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92992 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00001 0.00001 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 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0.00286 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00001 0.00001 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00001 0.00001 -2.40927 D23 -1.30664 0.00000 0.00000 0.00001 0.00001 -1.30664 D24 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 D25 0.78341 -0.00000 0.00000 0.00001 0.00001 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00001 -0.00001 -2.18384 D44 1.02252 0.00000 0.00000 -0.00001 -0.00001 1.02251 D45 0.09682 0.00000 0.00000 0.00001 0.00001 0.09684 D46 -3.02885 0.00000 0.00000 0.00001 0.00001 -3.02885 D47 -1.96294 0.00000 0.00000 0.00001 0.00001 -1.96293 D48 1.19456 0.00000 0.00000 0.00001 0.00001 1.19457 D49 2.22134 0.00000 0.00000 0.00002 0.00002 2.22135 D50 -0.90434 0.00000 0.00000 0.00001 0.00001 -0.90433 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13710 D63 -3.10933 -0.00000 0.00000 -0.00000 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-3.05491 0.00000 0.00000 0.00010 0.00010 -3.05480 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13145 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00001 -0.00001 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.602276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191701 5.345744 7.723913 2 9 0 -0.335853 7.412581 1.483803 3 9 0 2.977745 10.159952 4.812907 4 8 0 2.744247 5.924451 5.047888 5 1 0 1.795612 5.745334 5.010038 6 7 0 5.130049 6.101374 1.596965 7 7 0 4.904463 8.157159 2.514151 8 7 0 4.749709 7.198042 3.451822 9 7 0 1.893988 7.714961 8.751450 10 7 0 -0.118770 9.171731 15.934279 11 6 0 5.130466 7.448853 1.423910 12 6 0 4.882289 5.982303 2.886147 13 6 0 4.434268 7.540893 4.813519 14 6 0 2.940631 7.315772 5.143660 15 6 0 2.029510 8.098645 4.136088 16 6 0 1.210871 7.396452 3.246436 17 6 0 0.444884 8.101628 2.330052 18 6 0 0.410497 9.499401 2.324913 19 6 0 1.256449 10.162295 3.182601 20 6 0 2.068653 9.490694 4.049203 21 6 0 2.590292 7.835849 6.478408 22 6 0 2.218623 7.113599 7.600822 23 6 0 1.744024 5.493611 9.349322 24 6 0 1.636480 6.833510 9.730476 25 6 0 1.262304 7.312779 11.070124 26 6 0 1.072106 6.430098 12.141118 27 6 0 0.716615 6.904113 13.393353 28 6 0 0.546425 8.280084 13.593536 29 6 0 0.737038 9.171728 12.529711 30 6 0 1.091973 8.687478 11.281679 31 6 0 0.179522 8.772710 14.884725 32 1 0 5.308409 7.923431 0.468555 33 1 0 4.790117 5.064113 3.447908 34 1 0 1.201955 6.313946 3.200273 35 1 0 -0.324806 10.004696 1.700575 36 1 0 2.608054 8.912806 6.609431 37 1 0 1.571460 4.612067 9.951377 38 1 0 1.206386 5.361722 12.008448 39 1 0 0.571663 6.216468 14.219381 40 1 0 0.605182 10.236644 12.687971 41 1 0 1.241669 9.368519 10.451402 42 1 0 4.693415 8.588135 4.956383 43 1 0 5.024686 6.919626 5.492274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042678 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793084 4.940066 4.248435 0.000000 5 H 2.771584 4.444906 4.574402 0.966139 0.000000 6 N 6.836985 5.622113 5.607740 4.199074 4.784799 7 N 6.511894 5.392303 3.606619 4.008908 4.659540 8 N 5.312737 5.457295 3.710165 2.862051 3.642126 9 N 2.599549 7.608043 4.760738 4.200623 4.229335 10 N 9.348078 14.558777 11.586626 11.715597 11.607933 11 C 7.262881 5.466768 4.844540 4.599028 5.184934 12 C 5.572114 5.589389 4.979201 3.041002 3.754283 13 C 4.279974 5.818722 2.996820 2.350315 3.197679 14 C 3.331608 4.913174 2.863587 1.408373 1.948127 15 C 4.525180 3.619426 2.367745 2.463604 2.521224 16 C 5.021477 2.345099 3.634915 2.786263 2.485640 17 C 6.303968 1.341817 4.100812 4.172985 3.815615 18 C 7.040934 2.370511 3.635548 5.063719 4.818865 19 C 6.685610 3.603092 2.370815 4.863348 4.810381 20 C 5.540690 4.084297 1.362937 3.764557 3.876271 21 C 2.812611 5.804099 2.885388 2.392390 2.675422 22 C 1.772339 6.635711 4.198690 2.864930 2.960278 23 C 1.692405 8.359110 6.623886 4.437162 4.346886 24 C 2.558908 8.499002 6.086600 4.896955 4.846853 25 C 3.991257 9.719137 7.085330 6.355387 6.282193 26 C 4.684124 10.794720 8.440731 7.305180 7.200324 27 C 6.061926 11.966771 9.451838 8.643947 8.531529 28 C 6.765335 12.172782 9.302938 9.132772 9.036696 29 C 6.312677 11.236449 8.096074 8.399486 8.331041 30 C 5.003428 9.983107 6.897052 7.016016 6.963103 31 C 8.189639 13.479624 10.544951 10.557166 10.454004 32 H 8.306537 5.757551 5.413632 5.616149 6.140758 33 H 5.011517 5.970644 5.578126 2.736001 3.445486 34 H 4.730785 2.553061 4.532745 2.438043 1.987712 35 H 8.019928 2.601187 4.540657 6.105079 5.795764 36 H 3.760233 6.098305 2.218004 3.374497 3.640192 37 H 2.425815 9.120337 7.691589 5.209797 5.074581 38 H 4.396401 10.832945 8.828167 7.150600 7.033640 39 H 6.750836 12.823776 10.479602 9.429829 9.302259 40 H 7.147014 11.592854 8.225057 9.030032 8.974389 41 H 4.952219 9.313007 5.952558 6.581588 6.560699 42 H 4.942761 6.223687 2.331247 3.301944 4.059760 43 H 3.934860 6.711648 3.892456 2.527499 3.469644 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016384 6.939914 6.042218 0.000000 10 N 15.573560 14.365308 13.542868 7.600422 0.000000 11 C 1.358546 1.319621 2.078536 8.014889 15.526545 12 C 1.318163 2.206552 1.347437 6.806895 14.333066 13 C 3.592012 2.426513 1.439191 4.689415 12.126874 14 C 4.341355 3.388051 2.479706 3.777692 11.368464 15 C 4.477676 3.301434 2.945979 4.633265 12.040096 16 C 4.444991 3.841555 3.550342 5.556372 12.880253 17 C 5.146767 4.463724 4.539423 6.594223 13.657885 18 C 5.860945 4.693949 5.039340 6.832668 13.623595 19 C 5.831817 4.216088 4.589351 6.116206 12.863816 20 C 5.183928 3.489487 3.577874 5.029399 12.088903 21 C 5.769511 4.601518 3.772281 2.380372 9.926585 22 C 6.748874 5.846108 4.860836 1.338271 8.896394 23 C 8.481367 7.987643 6.835184 2.305285 7.769185 24 C 8.882289 8.031632 7.017590 1.342297 6.858233 25 C 10.303771 9.337183 8.379361 2.436601 5.387306 26 C 11.302837 10.504676 9.466698 3.717017 4.829369 27 C 12.620522 11.724557 10.732487 4.857051 3.506603 28 C 13.025901 11.906317 11.031444 5.057775 2.591640 29 C 12.175819 10.895331 10.119537 4.211408 3.510483 30 C 10.806835 9.575274 8.769499 2.826850 4.831882 31 C 14.429426 13.256511 12.412794 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148826 3.232942 2.134315 6.598645 14.031364 34 H 4.248024 4.192466 3.664896 5.766916 13.117399 35 H 6.708361 5.605404 6.057630 7.738267 14.259545 36 H 6.276099 4.755609 4.183013 2.555967 9.718817 37 H 9.202054 8.887572 7.683277 3.342425 7.709899 38 H 11.150839 10.565602 9.441560 4.076588 5.628886 39 H 13.420787 12.631384 11.591371 5.821709 3.485851 40 H 12.672225 11.238981 10.569610 4.849341 3.492372 41 H 10.207585 8.825158 8.124742 2.459596 5.652562 42 H 4.202418 2.488932 2.049203 4.796014 12.000496 43 H 3.981717 3.227253 2.077636 4.588688 11.855910 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318522 3.262597 1.546164 0.000000 15 C 4.170620 3.765582 2.559856 1.567875 0.000000 16 C 4.322913 3.950815 3.587046 2.568665 1.398115 17 C 4.816834 4.948873 4.732571 3.842229 2.402669 18 C 5.224430 5.716808 5.120513 4.372088 2.804225 19 C 5.046164 5.541383 4.430596 3.845116 2.401127 20 C 4.520617 4.645219 3.159437 2.586207 1.395307 21 C 5.670115 4.646851 2.501819 1.474710 2.422808 22 C 6.837065 5.532007 3.586184 2.569010 3.607001 23 C 8.837597 7.201400 5.657056 4.737060 5.834853 24 C 9.032476 7.622642 5.701269 4.792939 5.749105 25 C 10.393779 9.047206 7.018440 6.159527 7.020473 26 C 11.505073 10.018608 8.138286 7.296590 8.232932 27 C 12.768962 11.340368 9.372298 8.554130 9.425898 28 C 13.030893 11.778272 9.630701 8.835299 9.574747 29 C 12.066869 10.970591 8.710267 7.928060 8.560076 30 C 10.724702 9.600491 7.370392 6.555486 7.230848 31 C 14.403402 13.185911 11.002246 10.229112 10.927488 32 H 1.081476 3.129585 4.448502 5.275626 4.922670 33 H 3.146330 1.080344 2.850607 3.371371 4.159679 34 H 4.458327 3.708574 3.815208 2.793458 2.178474 35 H 6.030661 6.685736 6.197543 5.454194 3.886845 36 H 5.949399 5.255743 2.905598 2.193082 2.667395 37 H 9.666001 7.921907 6.570485 5.683203 6.795853 38 H 11.479851 9.854632 8.181382 7.345150 8.375102 39 H 13.639118 12.127594 10.253977 9.444003 10.360536 40 H 12.455081 11.509510 9.161657 8.420358 8.929414 41 H 10.015162 9.052826 6.731911 5.939054 6.489719 42 H 3.737291 3.333453 1.088248 2.173989 2.829995 43 H 4.104005 2.773220 1.093285 2.149825 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766955 2.373147 1.375024 0.000000 20 C 2.401266 2.742556 2.392224 1.364449 0.000000 21 C 3.541401 4.677850 4.976991 4.248980 2.985240 22 C 4.478420 5.648307 6.066019 5.453531 4.276338 23 C 6.414848 7.599979 8.195546 7.750019 6.646301 24 C 6.522332 7.602257 7.965700 7.355264 6.286833 25 C 7.824305 8.813588 9.054590 8.386465 7.395055 26 C 8.948098 9.972184 10.306126 9.706612 8.708584 27 C 10.170871 11.131241 11.372757 10.731572 9.789359 28 C 10.405997 11.265356 11.335214 10.603510 9.740485 29 C 9.463367 10.259801 10.215278 9.413792 8.590341 30 C 8.139166 8.994086 9.019273 8.233906 7.342191 31 C 11.764673 12.575396 12.582937 11.833445 11.022379 32 H 4.978368 5.210643 5.469853 5.366277 5.076748 33 H 4.276845 5.418225 6.333559 6.208756 5.230922 34 H 1.083527 2.127498 3.397026 3.848775 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944767 4.863168 4.850819 3.889887 2.679491 37 H 7.269048 8.457590 9.132186 8.759030 7.673582 38 H 8.995166 10.087534 10.560525 10.047069 9.007858 39 H 11.054704 12.038524 12.340259 11.740912 10.788608 40 H 9.878063 10.576884 10.391073 9.527945 8.793548 41 H 7.470042 8.258100 8.169932 7.312029 6.456545 42 H 4.058588 5.018398 5.108662 4.175765 2.920096 43 H 4.451554 5.689584 6.162642 5.481706 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534174 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550017 1.471178 0.000000 26 C 6.028873 4.732438 3.020365 2.508476 1.400831 27 C 7.224629 5.987765 4.404460 3.777275 2.421193 28 C 7.416184 6.330052 5.216515 4.266618 2.795669 29 C 6.468183 5.543008 4.965626 3.756591 2.421154 30 C 5.103101 4.158744 3.789454 2.477886 1.401273 31 C 8.795208 7.743761 6.621242 5.696447 4.225517 32 H 6.596526 7.814847 9.873038 10.022683 11.363852 33 H 4.658936 5.297137 6.655061 7.248921 8.694834 34 H 3.871672 4.586708 6.227166 6.565235 7.933213 35 H 6.002449 7.045594 9.117745 8.853382 9.876932 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939561 38 H 6.214326 4.849832 2.716137 2.745960 2.165688 39 H 8.162103 6.879146 5.061070 4.654551 3.405393 40 H 6.947168 6.183502 5.910998 4.625114 3.405616 41 H 4.466827 3.763630 4.059785 2.664936 2.146930 42 H 2.702890 3.910487 6.129674 5.934267 7.125790 43 H 2.781762 3.515336 5.260521 5.426759 6.739622 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384941 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.506999 13.754053 13.966703 12.958671 11.631240 33 H 9.553085 10.903710 11.457973 10.760070 9.390049 34 H 8.942542 10.221679 10.597893 9.768392 8.423472 35 H 11.123581 12.141633 12.048894 10.912907 9.774451 36 H 6.254802 7.323523 7.309472 6.214295 4.917233 37 H 2.889560 4.222728 5.269760 5.304204 4.313768 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393849 3.873507 3.397213 2.147731 1.084244 42 H 8.330151 9.478045 9.586074 8.564391 7.279397 43 H 7.750462 8.999265 9.356074 8.542916 7.218639 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876803 4.161834 0.000000 34 H 11.984044 5.188033 3.807666 0.000000 35 H 13.251187 6.130469 7.322908 4.266348 0.000000 36 H 8.625421 6.780939 5.437744 4.511490 5.821577 37 H 6.601997 10.716988 7.270434 6.972111 10.037531 38 H 4.578456 12.512317 9.285179 8.859498 11.408506 39 H 2.670362 14.643623 11.625313 11.037550 13.110105 40 H 2.673952 13.296068 11.386286 10.283973 11.029123 41 H 4.597553 10.875839 8.953676 7.868345 8.912662 42 H 10.907853 4.578280 3.834524 4.521742 6.147314 43 H 10.729756 5.130874 2.770809 4.498154 7.246496 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612433 2.219640 0.000000 39 H 8.326372 4.667928 2.453913 0.000000 40 H 6.535495 6.329179 4.958635 4.302111 0.000000 41 H 4.103100 4.794020 4.298844 4.958024 2.482136 42 H 2.680803 7.106735 8.502984 10.412338 8.899926 43 H 3.325796 6.093702 7.711486 9.822741 9.072634 41 42 43 41 H 0.000000 42 H 6.535961 0.000000 43 H 6.700839 1.783491 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): 0.3176248 0.0584394 0.0553715 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 2805.3677472882 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000091 0.000053 -0.000030 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3329 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3208 1001. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 -0.000000052 0.000000114 2 9 -0.000000740 -0.000000514 0.000000374 3 9 -0.000000590 0.000000121 -0.000000049 4 8 -0.000000283 -0.000000111 -0.000000110 5 1 0.000000256 -0.000000093 0.000000135 6 7 -0.000000594 0.000000262 -0.000000405 7 7 -0.000000736 0.000000344 -0.000000439 8 7 -0.000000510 0.000000319 -0.000000389 9 7 0.000000303 -0.000000070 -0.000000228 10 7 0.000001045 -0.000000174 0.000000337 11 6 -0.000000736 0.000000462 -0.000000377 12 6 -0.000000229 0.000000348 -0.000000415 13 6 -0.000000375 0.000000264 -0.000000298 14 6 -0.000000009 0.000000414 -0.000000148 15 6 -0.000000421 -0.000000322 0.000000256 16 6 -0.000000497 -0.000000154 0.000000088 17 6 -0.000000761 -0.000000543 0.000000160 18 6 -0.000001049 -0.000000402 0.000000185 19 6 -0.000000901 0.000000191 0.000000088 20 6 -0.000000827 -0.000000242 -0.000000117 21 6 -0.000000219 0.000000055 -0.000000121 22 6 0.000000086 0.000000191 0.000000177 23 6 0.000000671 0.000000017 -0.000000010 24 6 0.000000604 -0.000000083 0.000000157 25 6 0.000000604 -0.000000051 0.000000161 26 6 0.000000968 -0.000000126 0.000000184 27 6 0.000000983 0.000000002 0.000000333 28 6 0.000000839 -0.000000125 0.000000297 29 6 0.000000570 -0.000000113 0.000000273 30 6 0.000000446 -0.000000044 0.000000157 31 6 0.000001063 -0.000000253 0.000000005 32 1 -0.000001004 0.000000368 -0.000000454 33 1 -0.000000103 0.000000389 -0.000000312 34 1 -0.000000350 -0.000000194 0.000000221 35 1 -0.000001178 -0.000000519 0.000000328 36 1 -0.000000242 0.000000029 -0.000000121 37 1 0.000000912 -0.000000009 0.000000121 38 1 0.000001072 -0.000000020 0.000000191 39 1 0.000001280 -0.000000081 0.000000193 40 1 0.000000445 -0.000000187 0.000000152 41 1 0.000000252 -0.000000087 0.000000120 42 1 -0.000000405 0.000000323 -0.000000405 43 1 -0.000000150 0.000000468 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000058 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= -8.19D-12 DEPred=-2.60D-11 R= 3.15D-01 Trust test= 3.15D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 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 0.00318 0.00435 0.00513 0.00872 Eigenvalues --- 0.01235 0.01496 0.01542 0.01714 0.01798 Eigenvalues --- 0.01827 0.01870 0.01967 0.02032 0.02071 Eigenvalues --- 0.02074 0.02076 0.02138 0.02143 0.02150 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02225 Eigenvalues --- 0.02301 0.02316 0.02381 0.02491 0.02518 Eigenvalues --- 0.02549 0.03472 0.04035 0.04779 0.04880 Eigenvalues --- 0.05524 0.06205 0.06487 0.07256 0.07412 Eigenvalues --- 0.07870 0.08268 0.09481 0.12546 0.12815 Eigenvalues --- 0.15507 0.15651 0.15845 0.15927 0.15963 Eigenvalues --- 0.15988 0.16002 0.16007 0.16019 0.16092 Eigenvalues --- 0.16234 0.16472 0.19087 0.20937 0.22040 Eigenvalues --- 0.22545 0.22943 0.23274 0.23440 0.23682 Eigenvalues --- 0.23884 0.24382 0.24393 0.24879 0.24916 Eigenvalues --- 0.25062 0.25083 0.25321 0.25859 0.26066 Eigenvalues --- 0.27323 0.28392 0.32255 0.33543 0.34269 Eigenvalues --- 0.34375 0.34762 0.34954 0.35233 0.35320 Eigenvalues --- 0.35366 0.35383 0.35455 0.35553 0.35821 Eigenvalues --- 0.35853 0.35930 0.36447 0.36710 0.39606 Eigenvalues --- 0.40301 0.40713 0.41060 0.41854 0.42484 Eigenvalues --- 0.43582 0.43850 0.44654 0.45502 0.45780 Eigenvalues --- 0.46243 0.46640 0.46800 0.47269 0.48889 Eigenvalues --- 0.49287 0.50845 0.51673 0.52385 0.52441 Eigenvalues --- 0.53267 0.54443 0.54735 0.55888 0.56991 Eigenvalues --- 0.60330 0.66315 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.98759194D-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: 0.54558 0.45442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003226 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 3.34924 0.00000 -0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 -0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96286 -0.00000 -0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64222 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 -0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 -0.00000 0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 -0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 0.00000 2.64802 R38 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 -0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 -0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 -0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 -0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 -0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 -0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 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0.00000 -0.05357 D40 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00001 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09684 -0.00000 -0.00001 -0.00000 -0.00001 0.09683 D46 -3.02885 -0.00000 -0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96293 -0.00000 -0.00001 -0.00000 -0.00001 -1.96294 D48 1.19457 -0.00000 -0.00000 -0.00000 -0.00000 1.19457 D49 2.22135 -0.00000 -0.00001 -0.00000 -0.00001 2.22134 D50 -0.90433 -0.00000 -0.00000 -0.00000 -0.00001 -0.90434 D51 -3.10328 -0.00000 -0.00000 0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 -0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 -0.00000 -0.00000 -0.00000 0.07163 D62 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96808 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 -0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 -0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 -0.00000 -0.00000 -0.04731 D71 0.08384 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00001 -3.11393 D73 -3.07339 -0.00000 -0.00000 0.00000 0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12378 0.00000 -0.00001 0.00000 -0.00001 -3.12379 D78 0.00611 -0.00000 -0.00000 -0.00000 -0.00000 0.00610 D79 -3.06665 -0.00000 -0.00005 0.00000 -0.00005 -3.06669 D80 0.07451 -0.00000 -0.00005 0.00000 -0.00005 0.07446 D81 0.08723 -0.00000 -0.00005 0.00000 -0.00005 0.08718 D82 -3.05480 -0.00000 -0.00005 0.00000 -0.00005 -3.05485 D83 -3.13876 0.00000 -0.00000 0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 -0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D86 -3.13145 -0.00000 -0.00001 0.00000 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00158 D89 -0.00296 0.00000 0.00000 -0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 -0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 -0.00000 0.00000 3.13363 D94 -0.00556 0.00000 0.00000 -0.00000 0.00000 -0.00556 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D105 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.728975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191720 5.345744 7.723915 2 9 0 -0.335872 7.412560 1.483831 3 9 0 2.977743 10.159950 4.812902 4 8 0 2.744269 5.924450 5.047890 5 1 0 1.795636 5.745326 5.010044 6 7 0 5.130055 6.101385 1.596956 7 7 0 4.904453 8.157169 2.514139 8 7 0 4.749714 7.198052 3.451814 9 7 0 1.893995 7.714961 8.751448 10 7 0 -0.118784 9.171737 15.934270 11 6 0 5.130457 7.448863 1.423899 12 6 0 4.882304 5.982314 2.886140 13 6 0 4.434278 7.540902 4.813512 14 6 0 2.940645 7.315773 5.143660 15 6 0 2.029511 8.098639 4.136095 16 6 0 1.210867 7.396441 3.246451 17 6 0 0.444869 8.101612 2.330072 18 6 0 0.410474 9.499385 2.324934 19 6 0 1.256431 10.162285 3.182612 20 6 0 2.068646 9.490688 4.049208 21 6 0 2.590305 7.835849 6.478408 22 6 0 2.218636 7.113598 7.600822 23 6 0 1.744035 5.493611 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072050 6.430096 12.141102 27 6 0 0.716555 6.904111 13.393336 28 6 0 0.546417 8.280088 13.593529 29 6 0 0.737085 9.171734 12.529717 30 6 0 1.092023 8.687483 11.281687 31 6 0 0.179510 8.772715 14.884717 32 1 0 5.308388 7.923441 0.468542 33 1 0 4.790146 5.064124 3.447904 34 1 0 1.201955 6.313935 3.200290 35 1 0 -0.324840 10.004675 1.700604 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571477 4.612066 9.951378 38 1 0 1.206286 5.361715 12.008424 39 1 0 0.571560 6.216464 14.219354 40 1 0 0.605269 10.236654 12.687985 41 1 0 1.241760 9.368526 10.451419 42 1 0 4.693419 8.588146 4.956374 43 1 0 5.024703 6.919640 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444905 4.574402 0.966138 0.000000 6 N 6.836990 5.622129 5.607737 4.199074 4.784799 7 N 6.511896 5.392307 3.606612 4.008905 4.659536 8 N 5.312742 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608023 4.760738 4.200624 4.229331 10 N 9.348079 14.558743 11.586625 11.715597 11.607928 11 C 7.262884 5.466777 4.844534 4.599025 5.184931 12 C 5.572121 5.589404 4.979198 3.041003 3.754285 13 C 4.279980 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521224 16 C 5.021466 2.345099 3.634915 2.786263 2.485638 17 C 6.303955 1.341817 4.100811 4.172986 3.815614 18 C 7.040921 2.370511 3.635548 5.063719 4.818864 19 C 6.685602 3.603092 2.370815 4.863349 4.810382 20 C 5.540685 4.084297 1.362937 3.764557 3.876272 21 C 2.812611 5.804092 2.885389 2.392391 2.675421 22 C 1.772339 6.635697 4.198691 2.864931 2.960275 23 C 1.692405 8.359087 6.623886 4.437163 4.346879 24 C 2.558908 8.498978 6.086600 4.896956 4.846848 25 C 3.991258 9.719109 7.085330 6.355388 6.282188 26 C 4.684125 10.794671 8.440735 7.305181 7.200311 27 C 6.061926 11.966722 9.451841 8.643948 8.531516 28 C 6.765336 12.172750 9.302937 9.132773 9.036691 29 C 6.312678 11.236438 8.096071 8.399488 8.331044 30 C 5.003429 9.983100 6.897048 7.016017 6.963107 31 C 8.189640 13.479591 10.544950 10.557167 10.453999 32 H 8.306539 5.757559 5.413626 5.616146 6.140754 33 H 5.011526 5.970661 5.578124 2.736005 3.445491 34 H 4.730773 2.553061 4.532745 2.438044 1.987708 35 H 8.019912 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098300 2.218004 3.374497 3.640193 37 H 2.425814 9.120312 7.691589 5.209798 5.074574 38 H 4.396402 10.832879 8.828174 7.150602 7.033620 39 H 6.750837 12.823713 10.479606 9.429830 9.302242 40 H 7.147015 11.592857 8.225050 9.030033 8.974396 41 H 4.952220 9.313021 5.952551 6.581590 6.560710 42 H 4.942768 6.223691 2.331244 3.301944 4.059761 43 H 3.934870 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341356 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633255 12.040084 16 C 4.445001 3.841557 3.550348 5.556358 12.880233 17 C 5.146780 4.463727 4.539430 6.594205 13.657857 18 C 5.860956 4.693952 5.039346 6.832649 13.623564 19 C 5.831825 4.216089 4.589355 6.116193 12.863793 20 C 5.183931 3.489485 3.577875 5.029392 12.088891 21 C 5.769512 4.601516 3.772282 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481373 7.987647 6.835190 2.305284 7.769186 24 C 8.882295 8.031636 7.017597 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302853 10.504690 9.466716 3.717019 4.829369 27 C 12.620536 11.724570 10.732503 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175816 10.895325 10.119533 4.211407 3.510483 30 C 10.806832 9.575267 8.769494 2.826848 4.831882 31 C 14.429431 13.256514 12.412800 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598652 14.031372 34 H 4.248038 4.192470 3.664904 5.766901 13.117379 35 H 6.708375 5.605410 6.057637 7.738245 14.259505 36 H 6.276099 4.755606 4.183012 2.555968 9.718816 37 H 9.202060 8.887576 7.683284 3.342425 7.709902 38 H 11.150863 10.565626 9.441589 4.076592 5.628885 39 H 13.420806 12.631403 11.591394 5.821711 3.485850 40 H 12.672217 11.238967 10.569598 4.849338 3.492372 41 H 10.207574 8.825141 8.124726 2.459592 5.652562 42 H 4.202418 2.488933 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588697 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948886 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046167 5.541391 4.430597 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837601 7.201408 5.657064 4.737060 5.834844 24 C 9.032480 7.622650 5.701277 4.792940 5.749096 25 C 10.393783 9.047214 7.018448 6.159527 7.020462 26 C 11.505086 10.018626 8.138307 7.296593 8.232916 27 C 12.768974 11.340385 9.372317 8.554132 9.425882 28 C 13.030896 11.778279 9.630709 8.835299 9.574735 29 C 12.066864 10.970589 8.710262 7.928058 8.560069 30 C 10.724696 9.600489 7.370386 6.555483 7.230844 31 C 14.403405 13.185918 11.002253 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458335 3.708589 3.815212 2.793458 2.178474 35 H 6.030672 6.685749 6.197546 5.454193 3.886844 36 H 5.949397 5.255744 2.905597 2.193081 2.667391 37 H 9.666005 7.921915 6.570492 5.683203 6.795844 38 H 11.479873 9.854660 8.181414 7.345156 8.375083 39 H 13.639136 12.127616 10.254003 9.444006 10.360517 40 H 12.455069 11.509501 9.161644 8.420354 8.929412 41 H 10.015148 9.052814 6.731892 5.939049 6.489721 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364449 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648294 6.066006 5.453522 4.276333 23 C 6.414832 7.599959 8.195526 7.750005 6.646293 24 C 6.522316 7.602236 7.965678 7.355249 6.286824 25 C 7.824286 8.813564 9.054565 8.386448 7.395046 26 C 8.948068 9.972143 10.306085 9.706584 8.708570 27 C 10.170841 11.131200 11.372715 10.731544 9.789344 28 C 10.405977 11.265329 11.335185 10.603489 9.740473 29 C 9.463359 10.259791 10.215265 9.413781 8.590334 30 C 8.139160 8.994079 9.019263 8.233898 7.342185 31 C 11.764653 12.575368 12.582906 11.833423 11.022367 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276859 5.418239 6.333572 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848776 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863163 4.850813 3.889883 2.679488 37 H 7.269032 8.457569 9.132166 8.759016 7.673575 38 H 8.995127 10.087482 10.560474 10.047036 9.007842 39 H 11.054667 12.038474 12.340208 11.740878 10.788591 40 H 9.878063 10.576885 10.391070 9.527941 8.793544 41 H 7.470050 8.258110 8.169940 7.312032 6.456545 42 H 4.058592 5.018402 5.108665 4.175767 2.920097 43 H 4.451557 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103099 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873041 10.022685 11.363854 33 H 4.658939 5.297144 6.655072 7.248930 8.694844 34 H 3.871666 4.586697 6.227149 6.565218 7.933194 35 H 6.002441 7.045578 9.117721 8.853356 9.876901 36 H 1.085043 2.090852 4.465921 3.874063 4.926350 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214332 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879148 5.061070 4.654551 3.405393 40 H 6.947164 6.183499 5.911000 4.625114 3.405616 41 H 4.466821 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910492 6.129682 5.934276 7.125799 43 H 2.781764 3.515344 5.260535 5.426773 6.739636 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507010 13.754063 13.966705 12.958665 11.631234 33 H 9.553105 10.903729 11.457983 10.760070 9.390048 34 H 8.942511 10.221649 10.597873 9.768385 8.423467 35 H 11.123530 12.141580 12.048858 10.912890 9.774438 36 H 6.254806 7.323526 7.309471 6.214291 4.917229 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330175 9.478066 9.586083 8.564385 7.279389 43 H 7.750495 8.999295 9.356087 8.542912 7.218633 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876812 4.161834 0.000000 34 H 11.984024 5.188039 3.807683 0.000000 35 H 13.251148 6.130479 7.322922 4.266348 0.000000 36 H 8.625420 6.780936 5.437746 4.511486 5.821570 37 H 6.602000 10.716991 7.270444 6.972094 10.037505 38 H 4.578455 12.512336 9.285209 8.859456 11.408443 39 H 2.670362 14.643638 11.625338 11.037512 13.110041 40 H 2.673952 13.296055 11.386280 10.283974 11.029119 41 H 4.597553 10.875825 8.953667 7.868354 8.912670 42 H 10.907861 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612440 2.219634 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535488 6.329184 4.958635 4.302111 0.000000 41 H 4.103090 4.794025 4.298844 4.958024 2.482135 42 H 2.680803 7.106743 8.503021 10.412368 8.899908 43 H 3.325795 6.093715 7.711535 9.822781 9.072617 41 42 43 41 H 0.000000 42 H 6.535937 0.000000 43 H 6.700815 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3679964027 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000041 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2344 1836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 0.000000463 0.000000030 0.000000089 2 9 -0.000000755 -0.000000507 0.000000370 3 9 -0.000000649 0.000000149 -0.000000105 4 8 -0.000000006 0.000000078 -0.000000043 5 1 0.000000012 -0.000000110 0.000000086 6 7 -0.000000532 0.000000360 -0.000000426 7 7 -0.000000728 0.000000317 -0.000000383 8 7 -0.000000441 0.000000354 -0.000000378 9 7 0.000000264 -0.000000024 -0.000000005 10 7 0.000001069 -0.000000193 0.000000278 11 6 -0.000000777 0.000000370 -0.000000435 12 6 -0.000000337 0.000000378 -0.000000334 13 6 -0.000000296 0.000000304 -0.000000330 14 6 -0.000000224 0.000000135 -0.000000084 15 6 -0.000000481 -0.000000194 0.000000005 16 6 -0.000000488 -0.000000186 0.000000145 17 6 -0.000000742 -0.000000348 0.000000263 18 6 -0.000001022 -0.000000496 0.000000175 19 6 -0.000000998 0.000000009 0.000000025 20 6 -0.000000723 -0.000000220 -0.000000014 21 6 -0.000000112 0.000000031 -0.000000032 22 6 0.000000182 0.000000050 0.000000004 23 6 0.000000700 -0.000000053 0.000000056 24 6 0.000000539 -0.000000002 0.000000039 25 6 0.000000649 -0.000000057 0.000000150 26 6 0.000000936 -0.000000089 0.000000240 27 6 0.000001045 -0.000000010 0.000000246 28 6 0.000000855 -0.000000122 0.000000255 29 6 0.000000546 -0.000000164 0.000000251 30 6 0.000000450 -0.000000036 0.000000146 31 6 0.000000999 -0.000000192 0.000000167 32 1 -0.000000989 0.000000374 -0.000000473 33 1 -0.000000102 0.000000344 -0.000000333 34 1 -0.000000339 -0.000000213 0.000000167 35 1 -0.000001134 -0.000000492 0.000000314 36 1 -0.000000255 0.000000043 -0.000000096 37 1 0.000000919 -0.000000025 0.000000144 38 1 0.000001099 -0.000000051 0.000000176 39 1 0.000001288 -0.000000099 0.000000232 40 1 0.000000426 -0.000000152 0.000000159 41 1 0.000000234 -0.000000082 0.000000094 42 1 -0.000000443 0.000000357 -0.000000390 43 1 -0.000000101 0.000000436 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000024 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= -9.09D-12 DEPred=-1.73D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 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 --- 0.00088 0.00320 0.00435 0.00494 0.00863 Eigenvalues --- 0.01233 0.01501 0.01542 0.01716 0.01798 Eigenvalues --- 0.01826 0.01879 0.01953 0.02033 0.02072 Eigenvalues --- 0.02075 0.02089 0.02138 0.02142 0.02155 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02234 Eigenvalues --- 0.02298 0.02317 0.02380 0.02491 0.02518 Eigenvalues --- 0.02548 0.03478 0.04053 0.04773 0.04884 Eigenvalues --- 0.05524 0.06219 0.06473 0.07242 0.07393 Eigenvalues --- 0.07861 0.08263 0.09478 0.12527 0.12807 Eigenvalues --- 0.15476 0.15647 0.15832 0.15920 0.15966 Eigenvalues --- 0.15988 0.16002 0.16007 0.16019 0.16088 Eigenvalues --- 0.16246 0.16492 0.19072 0.20933 0.22038 Eigenvalues --- 0.22558 0.22934 0.23262 0.23432 0.23677 Eigenvalues --- 0.23885 0.24388 0.24389 0.24875 0.24930 Eigenvalues --- 0.25062 0.25081 0.25330 0.25859 0.26068 Eigenvalues --- 0.27343 0.28413 0.32258 0.33554 0.34259 Eigenvalues --- 0.34381 0.34765 0.34955 0.35235 0.35319 Eigenvalues --- 0.35365 0.35384 0.35455 0.35553 0.35824 Eigenvalues --- 0.35853 0.35934 0.36449 0.36709 0.39606 Eigenvalues --- 0.40393 0.40713 0.41022 0.41874 0.42486 Eigenvalues --- 0.43596 0.43819 0.44632 0.45504 0.45796 Eigenvalues --- 0.46264 0.46634 0.46795 0.47263 0.48917 Eigenvalues --- 0.49281 0.50843 0.51635 0.52437 0.52516 Eigenvalues --- 0.53227 0.54436 0.54737 0.55843 0.56977 Eigenvalues --- 0.60323 0.66271 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.59332259D-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= 8.84172705D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000487 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 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0.00000 0.00000 0.00990 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 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-3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06669 0.00000 0.00000 0.00001 0.00001 -3.06668 D80 0.07446 0.00000 0.00000 0.00001 0.00001 0.07447 D81 0.08718 0.00000 0.00000 0.00001 0.00001 0.08719 D82 -3.05485 0.00000 0.00000 0.00001 0.00001 -3.05484 D83 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13145 D87 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 -0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.524638D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191717 5.345744 7.723915 2 9 0 -0.335868 7.412563 1.483826 3 9 0 2.977743 10.159951 4.812904 4 8 0 2.744266 5.924450 5.047890 5 1 0 1.795632 5.745327 5.010043 6 7 0 5.130054 6.101383 1.596958 7 7 0 4.904455 8.157168 2.514141 8 7 0 4.749714 7.198050 3.451815 9 7 0 1.893994 7.714961 8.751448 10 7 0 -0.118781 9.171736 15.934271 11 6 0 5.130458 7.448862 1.423901 12 6 0 4.882302 5.982312 2.886141 13 6 0 4.434276 7.540901 4.813514 14 6 0 2.940642 7.315773 5.143660 15 6 0 2.029510 8.098640 4.136094 16 6 0 1.210868 7.396442 3.246448 17 6 0 0.444871 8.101614 2.330069 18 6 0 0.410477 9.499387 2.324931 19 6 0 1.256433 10.162287 3.182611 20 6 0 2.068647 9.490689 4.049207 21 6 0 2.590303 7.835849 6.478408 22 6 0 2.218634 7.113598 7.600822 23 6 0 1.744033 5.493611 9.349322 24 6 0 1.636484 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072058 6.430096 12.141105 27 6 0 0.716564 6.904112 13.393338 28 6 0 0.546419 8.280087 13.593530 29 6 0 0.737078 9.171733 12.529717 30 6 0 1.092015 8.687483 11.281686 31 6 0 0.179513 8.772714 14.884718 32 1 0 5.308392 7.923439 0.468544 33 1 0 4.790141 5.064122 3.447905 34 1 0 1.201956 6.313936 3.200287 35 1 0 -0.324835 10.004677 1.700599 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571474 4.612066 9.951377 38 1 0 1.206301 5.361716 12.008427 39 1 0 0.571575 6.216464 14.219358 40 1 0 0.605257 10.236653 12.687983 41 1 0 1.241746 9.368526 10.451417 42 1 0 4.693418 8.588144 4.956375 43 1 0 5.024700 6.919638 5.492266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042666 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444905 4.574402 0.966138 0.000000 6 N 6.836989 5.622126 5.607738 4.199074 4.784799 7 N 6.511896 5.392306 3.606614 4.008906 4.659536 8 N 5.312741 5.457301 3.710161 2.862050 3.642125 9 N 2.599549 7.608026 4.760737 4.200623 4.229332 10 N 9.348078 14.558749 11.586623 11.715597 11.607929 11 C 7.262884 5.466775 4.844536 4.599026 5.184931 12 C 5.572120 5.589401 4.979199 3.041003 3.754284 13 C 4.279979 5.818725 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021468 2.345099 3.634915 2.786263 2.485639 17 C 6.303957 1.341817 4.100811 4.172986 3.815614 18 C 7.040923 2.370511 3.635548 5.063719 4.818864 19 C 6.685603 3.603092 2.370816 4.863350 4.810383 20 C 5.540685 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804094 2.885388 2.392391 2.675422 22 C 1.772339 6.635699 4.198690 2.864930 2.960276 23 C 1.692405 8.359090 6.623885 4.437162 4.346880 24 C 2.558908 8.498981 6.086599 4.896955 4.846849 25 C 3.991258 9.719113 7.085329 6.355387 6.282189 26 C 4.684124 10.794679 8.440733 7.305180 7.200313 27 C 6.061926 11.966730 9.451839 8.643947 8.531519 28 C 6.765335 12.172755 9.302936 9.132773 9.036692 29 C 6.312678 11.236440 8.096070 8.399487 8.331044 30 C 5.003429 9.983102 6.897048 7.016017 6.963107 31 C 8.189639 13.479597 10.544949 10.557166 10.454000 32 H 8.306538 5.757557 5.413628 5.616147 6.140755 33 H 5.011525 5.970657 5.578125 2.736005 3.445489 34 H 4.730775 2.553061 4.532745 2.438044 1.987709 35 H 8.019915 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098301 2.218003 3.374497 3.640193 37 H 2.425814 9.120316 7.691588 5.209797 5.074575 38 H 4.396402 10.832889 8.828172 7.150601 7.033623 39 H 6.750836 12.823723 10.479604 9.429830 9.302245 40 H 7.147015 11.592857 8.225050 9.030033 8.974396 41 H 4.952220 9.313020 5.952551 6.581590 6.560709 42 H 4.942767 6.223690 2.331245 3.301944 4.059761 43 H 3.934869 6.711650 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573564 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806899 14.333072 13 C 3.592012 2.426513 1.439191 4.689420 12.126879 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633257 12.040086 16 C 4.444999 3.841557 3.550347 5.556360 12.880236 17 C 5.146777 4.463726 4.539428 6.594208 13.657862 18 C 5.860954 4.693952 5.039345 6.832652 13.623568 19 C 5.831824 4.216090 4.589355 6.116195 12.863796 20 C 5.183931 3.489486 3.577875 5.029392 12.088892 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481372 7.987646 6.835189 2.305284 7.769185 24 C 8.882294 8.031636 7.017596 1.342297 6.858233 25 C 10.303777 9.337187 8.379366 2.436602 5.387306 26 C 11.302850 10.504688 9.466713 3.717018 4.829368 27 C 12.620533 11.724568 10.732501 4.857052 3.506603 28 C 13.025906 11.906320 11.031449 5.057775 2.591640 29 C 12.175817 10.895326 10.119534 4.211407 3.510483 30 C 10.806832 9.575268 8.769495 2.826848 4.831882 31 C 14.429430 13.256513 12.412798 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437797 33 H 2.148827 3.232942 2.134314 6.598650 14.031371 34 H 4.248035 4.192469 3.664902 5.766904 13.117383 35 H 6.708373 5.605409 6.057636 7.738248 14.259512 36 H 6.276099 4.755607 4.183012 2.555967 9.718816 37 H 9.202059 8.887575 7.683283 3.342425 7.709901 38 H 11.150859 10.565622 9.441584 4.076591 5.628885 39 H 13.420803 12.631400 11.591390 5.821711 3.485850 40 H 12.672218 11.238969 10.569599 4.849339 3.492372 41 H 10.207576 8.825144 8.124729 2.459593 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588696 11.855919 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816840 4.948883 4.732573 3.842228 2.402669 18 C 5.224436 5.716817 5.120515 4.372087 2.804225 19 C 5.046168 5.541390 4.430597 3.845116 2.401129 20 C 4.520618 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837067 5.532011 3.586188 2.569010 3.606995 23 C 8.837601 7.201407 5.657063 4.737060 5.834845 24 C 9.032480 7.622648 5.701276 4.792940 5.749097 25 C 10.393783 9.047213 7.018446 6.159527 7.020464 26 C 11.505084 10.018623 8.138304 7.296592 8.232918 27 C 12.768972 11.340382 9.372314 8.554132 9.425884 28 C 13.030896 11.778278 9.630707 8.835299 9.574737 29 C 12.066865 10.970589 8.710263 7.928058 8.560070 30 C 10.724697 9.600489 7.370387 6.555484 7.230844 31 C 14.403404 13.185917 11.002251 10.229111 10.927478 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458333 3.708586 3.815211 2.793458 2.178474 35 H 6.030670 6.685747 6.197545 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666004 7.921914 6.570491 5.683203 6.795845 38 H 11.479869 9.854655 8.181409 7.345155 8.375085 39 H 13.639133 12.127613 10.253999 9.444005 10.360519 40 H 12.455071 11.509502 9.161645 8.420355 8.929412 41 H 10.015150 9.052816 6.731895 5.939050 6.489721 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677845 4.976985 4.248977 2.985237 22 C 4.478411 5.648296 6.066008 5.453524 4.276333 23 C 6.414834 7.599962 8.195528 7.750007 6.646294 24 C 6.522319 7.602239 7.965681 7.355251 6.286825 25 C 7.824290 8.813568 9.054569 8.386450 7.395047 26 C 8.948073 9.972149 10.306091 9.706588 8.708572 27 C 10.170846 11.131207 11.372721 10.731548 9.789346 28 C 10.405981 11.265333 11.335189 10.603492 9.740474 29 C 9.463361 10.259793 10.215267 9.413783 8.590334 30 C 8.139162 8.994080 9.019265 8.233899 7.342186 31 C 11.764656 12.575373 12.582911 11.833426 11.022368 32 H 4.978371 5.210648 5.469859 5.366281 5.076748 33 H 4.276856 5.418236 6.333569 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269035 8.457572 9.132169 8.759018 7.673575 38 H 8.995133 10.087490 10.560481 10.047041 9.007844 39 H 11.054673 12.038482 12.340216 11.740883 10.788593 40 H 9.878064 10.576886 10.391071 9.527941 8.793545 41 H 7.470049 8.258109 8.169939 7.312032 6.456545 42 H 4.058591 5.018401 5.108664 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028875 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468181 5.543007 4.965627 3.756591 2.421154 30 C 5.103099 4.158743 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621242 5.696447 4.225516 32 H 6.596525 7.814847 9.873041 10.022685 11.363854 33 H 4.658939 5.297143 6.655070 7.248929 8.694843 34 H 3.871667 4.586699 6.227151 6.565221 7.933198 35 H 6.002442 7.045580 9.117724 8.853360 9.876906 36 H 1.085043 2.090852 4.465921 3.874062 4.926350 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214331 4.849835 2.716136 2.745961 2.165688 39 H 8.162105 6.879147 5.061070 4.654551 3.405393 40 H 6.947164 6.183500 5.911000 4.625114 3.405616 41 H 4.466822 3.763628 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129681 5.934274 7.125798 43 H 2.781763 3.515343 5.260533 5.426771 6.739634 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507009 13.754062 13.966705 12.958666 11.631235 33 H 9.553102 10.903726 11.457981 10.760070 9.390048 34 H 8.942516 10.221654 10.597877 9.768387 8.423468 35 H 11.123538 12.141588 12.048863 10.912893 9.774441 36 H 6.254805 7.323526 7.309471 6.214292 4.917229 37 H 2.889560 4.222729 5.269762 5.304207 4.313771 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084522 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330171 9.478063 9.586081 8.564386 7.279390 43 H 7.750489 8.999290 9.356084 8.542912 7.218633 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876810 4.161834 0.000000 34 H 11.984027 5.188038 3.807680 0.000000 35 H 13.251154 6.130478 7.322919 4.266348 0.000000 36 H 8.625420 6.780937 5.437746 4.511487 5.821571 37 H 6.601999 10.716990 7.270442 6.972097 10.037509 38 H 4.578455 12.512333 9.285205 8.859463 11.408453 39 H 2.670361 14.643636 11.625334 11.037518 13.110051 40 H 2.673951 13.296057 11.386281 10.283975 11.029120 41 H 4.597553 10.875827 8.953668 7.868353 8.912669 42 H 10.907859 4.578281 3.834523 4.521745 6.147318 43 H 10.729766 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612439 2.219635 0.000000 39 H 8.326376 4.667927 2.453912 0.000000 40 H 6.535489 6.329184 4.958635 4.302111 0.000000 41 H 4.103092 4.794024 4.298844 4.958024 2.482135 42 H 2.680803 7.106742 8.503015 10.412363 8.899911 43 H 3.325795 6.093713 7.711528 9.822775 9.072619 41 42 43 41 H 0.000000 42 H 6.535940 0.000000 43 H 6.700818 1.783491 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): 0.3176243 0.0584395 0.0553716 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 2805.3679854726 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1692 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3318 225. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 2 cycles NFock= 2 Conv=0.74D-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 0.000000468 0.000000048 0.000000088 2 9 -0.000000781 -0.000000526 0.000000344 3 9 -0.000000691 0.000000120 -0.000000155 4 8 -0.000000068 0.000000025 -0.000000053 5 1 0.000000074 -0.000000091 0.000000092 6 7 -0.000000535 0.000000348 -0.000000396 7 7 -0.000000740 0.000000328 -0.000000393 8 7 -0.000000437 0.000000338 -0.000000390 9 7 0.000000274 -0.000000057 -0.000000064 10 7 0.000001060 -0.000000183 0.000000297 11 6 -0.000000780 0.000000384 -0.000000427 12 6 -0.000000326 0.000000360 -0.000000341 13 6 -0.000000288 0.000000323 -0.000000316 14 6 -0.000000236 0.000000156 -0.000000034 15 6 -0.000000510 -0.000000164 -0.000000010 16 6 -0.000000459 -0.000000141 0.000000184 17 6 -0.000000726 -0.000000475 0.000000277 18 6 -0.000001075 -0.000000580 0.000000097 19 6 -0.000000917 0.000000275 0.000000113 20 6 -0.000000652 -0.000000351 0.000000056 21 6 -0.000000129 0.000000042 -0.000000054 22 6 0.000000182 0.000000097 -0.000000022 23 6 0.000000703 -0.000000027 0.000000052 24 6 0.000000536 -0.000000037 0.000000091 25 6 0.000000646 -0.000000060 0.000000138 26 6 0.000000916 -0.000000104 0.000000273 27 6 0.000001007 0.000000110 0.000000259 28 6 0.000000838 -0.000000092 0.000000308 29 6 0.000000551 -0.000000242 0.000000353 30 6 0.000000455 0.000000003 0.000000185 31 6 0.000001056 -0.000000267 -0.000000023 32 1 -0.000000993 0.000000374 -0.000000472 33 1 -0.000000097 0.000000361 -0.000000341 34 1 -0.000000342 -0.000000207 0.000000167 35 1 -0.000001173 -0.000000456 0.000000300 36 1 -0.000000250 0.000000008 -0.000000094 37 1 0.000000918 -0.000000016 0.000000142 38 1 0.000001085 -0.000000051 0.000000163 39 1 0.000001279 -0.000000100 0.000000195 40 1 0.000000448 -0.000000177 0.000000139 41 1 0.000000253 -0.000000085 0.000000090 42 1 -0.000000439 0.000000343 -0.000000397 43 1 -0.000000103 0.000000444 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000052 Search for a local minimum. Step number 49 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 49 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 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 0.00327 0.00435 0.00519 0.00864 Eigenvalues --- 0.01232 0.01496 0.01542 0.01714 0.01798 Eigenvalues --- 0.01827 0.01872 0.01960 0.02032 0.02072 Eigenvalues --- 0.02075 0.02080 0.02138 0.02143 0.02145 Eigenvalues --- 0.02179 0.02184 0.02210 0.02217 0.02225 Eigenvalues --- 0.02303 0.02317 0.02380 0.02491 0.02518 Eigenvalues --- 0.02548 0.03480 0.04055 0.04793 0.04885 Eigenvalues --- 0.05524 0.06213 0.06482 0.07270 0.07437 Eigenvalues --- 0.07868 0.08267 0.09478 0.12609 0.12914 Eigenvalues --- 0.15498 0.15648 0.15838 0.15919 0.15964 Eigenvalues --- 0.15989 0.16004 0.16007 0.16020 0.16089 Eigenvalues --- 0.16239 0.16506 0.19076 0.20926 0.22040 Eigenvalues --- 0.22554 0.22936 0.23297 0.23437 0.23677 Eigenvalues --- 0.23881 0.24388 0.24394 0.24876 0.24923 Eigenvalues --- 0.25060 0.25082 0.25322 0.25859 0.26074 Eigenvalues --- 0.27330 0.28408 0.32277 0.33567 0.34278 Eigenvalues --- 0.34387 0.34768 0.34953 0.35237 0.35318 Eigenvalues --- 0.35368 0.35393 0.35455 0.35555 0.35822 Eigenvalues --- 0.35857 0.35936 0.36447 0.36703 0.39651 Eigenvalues --- 0.40329 0.40696 0.41068 0.41924 0.42488 Eigenvalues --- 0.43681 0.43845 0.44631 0.45505 0.45774 Eigenvalues --- 0.46240 0.46651 0.46797 0.47344 0.48881 Eigenvalues --- 0.49238 0.50771 0.51631 0.52419 0.52442 Eigenvalues --- 0.53440 0.54450 0.54879 0.55863 0.56985 Eigenvalues --- 0.60321 0.66299 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.85841913D-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= 8.00448677D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007409 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34923 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52896 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 -0.00000 0.00000 0.00000 0.00000 2.19002 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00001 0.00001 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00189 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00001 0.00001 -2.88041 D6 -0.78544 0.00000 0.00000 0.00001 0.00001 -0.78543 D7 1.27683 -0.00000 0.00000 0.00001 0.00001 1.27684 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 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-0.00012 -0.00012 0.08707 D82 -3.05484 -0.00000 0.00000 -0.00011 -0.00011 -3.05495 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13145 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00001 0.00001 3.13364 D94 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.458606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191750 5.345743 7.723921 2 9 0 -0.335887 7.412503 1.483860 3 9 0 2.977715 10.159951 4.812896 4 8 0 2.744306 5.924448 5.047897 5 1 0 1.795675 5.745310 5.010050 6 7 0 5.130063 6.101416 1.596944 7 7 0 4.904438 8.157198 2.514128 8 7 0 4.749721 7.198079 3.451804 9 7 0 1.894006 7.714959 8.751449 10 7 0 -0.118796 9.171748 15.934260 11 6 0 5.130444 7.448894 1.423886 12 6 0 4.882323 5.982342 2.886130 13 6 0 4.434288 7.540926 4.813504 14 6 0 2.940661 7.315774 5.143663 15 6 0 2.029508 8.098624 4.136102 16 6 0 1.210867 7.396411 3.246467 17 6 0 0.444851 8.101569 2.330093 18 6 0 0.410434 9.499341 2.324952 19 6 0 1.256389 10.162257 3.182621 20 6 0 2.068622 9.490674 4.049211 21 6 0 2.590321 7.835849 6.478411 22 6 0 2.218656 7.113597 7.600825 23 6 0 1.744055 5.493609 9.349324 24 6 0 1.636493 6.833508 9.730474 25 6 0 1.262304 7.312780 11.070119 26 6 0 1.071927 6.430088 12.141072 27 6 0 0.716430 6.904107 13.393303 28 6 0 0.546412 8.280094 13.593524 29 6 0 0.737200 9.171748 12.529740 30 6 0 1.092139 8.687494 11.281711 31 6 0 0.179502 8.772724 14.884708 32 1 0 5.308362 7.923474 0.468527 33 1 0 4.790183 5.064152 3.447895 34 1 0 1.201971 6.313905 3.200307 35 1 0 -0.324893 10.004618 1.700627 36 1 0 2.608071 8.912806 6.609431 37 1 0 1.571507 4.612063 9.951381 38 1 0 1.206060 5.361697 12.008372 39 1 0 0.571337 6.216452 14.219298 40 1 0 0.605476 10.236676 12.688028 41 1 0 1.241969 9.368543 10.451465 42 1 0 4.693414 8.588174 4.956363 43 1 0 5.024728 6.919674 5.492252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042641 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771574 4.444897 4.574402 0.966138 0.000000 6 N 6.837000 5.622130 5.607732 4.199074 4.784793 7 N 6.511905 5.392312 3.606608 4.008906 4.659533 8 N 5.312753 5.457305 3.710157 2.862051 3.642122 9 N 2.599548 7.608005 4.760736 4.200623 4.229332 10 N 9.348080 14.558713 11.586615 11.715597 11.607930 11 C 7.262892 5.466781 4.844529 4.599026 5.184926 12 C 5.572132 5.589404 4.979194 3.041004 3.754280 13 C 4.279992 5.818727 2.996815 2.350315 3.197678 14 C 3.331609 4.913174 2.863586 1.408372 1.948128 15 C 4.525165 3.619426 2.367745 2.463604 2.521220 16 C 5.021450 2.345099 3.634915 2.786263 2.485632 17 C 6.303936 1.341817 4.100811 4.172985 3.815607 18 C 7.040904 2.370511 3.635547 5.063719 4.818859 19 C 6.685590 3.603093 2.370816 4.863350 4.810380 20 C 5.540677 4.084297 1.362938 3.764557 3.876270 21 C 2.812611 5.804089 2.885388 2.392391 2.675425 22 C 1.772339 6.635683 4.198689 2.864930 2.960276 23 C 1.692404 8.359057 6.623884 4.437162 4.346874 24 C 2.558908 8.498951 6.086598 4.896956 4.846846 25 C 3.991259 9.719080 7.085327 6.355388 6.282187 26 C 4.684126 10.794593 8.440738 7.305180 7.200292 27 C 6.061927 11.966648 9.451842 8.643947 8.531501 28 C 6.765337 12.172720 9.302931 9.132773 9.036692 29 C 6.312680 11.236455 8.096057 8.399488 8.331061 30 C 5.003430 9.983123 6.897035 7.016019 6.963127 31 C 8.189641 13.479561 10.544942 10.557166 10.454000 32 H 8.306545 5.757563 5.413620 5.616147 6.140749 33 H 5.011541 5.970659 5.578121 2.736005 3.445487 34 H 4.730758 2.553060 4.532745 2.438044 1.987701 35 H 8.019892 2.601186 4.540657 6.105078 5.795757 36 H 3.760233 6.098301 2.218005 3.374497 3.640198 37 H 2.425813 9.120281 7.691587 5.209796 5.074569 38 H 4.396403 10.832763 8.828186 7.150602 7.033584 39 H 6.750837 12.823610 10.479611 9.429829 9.302216 40 H 7.147017 11.592907 8.225029 9.030034 8.974424 41 H 4.952222 9.313091 5.952529 6.581592 6.560747 42 H 4.942779 6.223692 2.331242 3.301944 4.059760 43 H 3.934891 6.711652 3.892452 2.527498 3.469644 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042227 0.000000 10 N 15.573570 14.365310 13.542877 7.600420 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806905 14.333080 13 C 3.592012 2.426513 1.439191 4.689427 12.126886 14 C 4.341354 3.388048 2.479705 3.777692 11.368461 15 C 4.477679 3.301433 2.945981 4.633247 12.040071 16 C 4.445001 3.841560 3.550349 5.556346 12.880214 17 C 5.146779 4.463730 4.539431 6.594189 13.657830 18 C 5.860955 4.693955 5.039346 6.832633 13.623533 19 C 5.831823 4.216090 4.589355 6.116181 12.863768 20 C 5.183927 3.489483 3.577873 5.029383 12.088875 21 C 5.769511 4.601516 3.772281 2.380372 9.926581 22 C 6.748880 5.846112 4.860844 1.338271 8.896392 23 C 8.481384 7.987656 6.835202 2.305284 7.769188 24 C 8.882303 8.031643 7.017607 1.342297 6.858233 25 C 10.303785 9.337193 8.379377 2.436601 5.387306 26 C 11.302881 10.504718 9.466750 3.717022 4.829368 27 C 12.620561 11.724594 10.732533 4.857055 3.506602 28 C 13.025913 11.906322 11.031457 5.057774 2.591639 29 C 12.175804 10.895305 10.119516 4.211403 3.510482 30 C 10.806819 9.575247 8.769476 2.826843 4.831881 31 C 14.429435 13.256514 12.412804 6.455638 1.161792 32 H 2.150584 2.098157 3.120611 8.961478 16.437795 33 H 2.148827 3.232942 2.134314 6.598659 14.031383 34 H 4.248038 4.192473 3.664906 5.766891 13.117364 35 H 6.708374 5.605413 6.057639 7.738226 14.259468 36 H 6.276096 4.755602 4.183008 2.555967 9.718811 37 H 9.202071 8.887584 7.683295 3.342425 7.709908 38 H 11.150911 10.565676 9.441646 4.076599 5.628883 39 H 13.420843 12.631440 11.591437 5.821714 3.485850 40 H 12.672190 11.238930 10.569563 4.849332 3.492372 41 H 10.207543 8.825098 8.124684 2.459583 5.652561 42 H 4.202418 2.488932 2.049203 4.796026 12.000506 43 H 3.981716 3.227253 2.077635 4.588710 11.855935 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262598 1.546163 0.000000 15 C 4.170620 3.765586 2.559857 1.567875 0.000000 16 C 4.322920 3.950826 3.587051 2.568665 1.398115 17 C 4.816843 4.948885 4.732575 3.842228 2.402669 18 C 5.224437 5.716817 5.120516 4.372087 2.804225 19 C 5.046166 5.541390 4.430598 3.845117 2.401129 20 C 4.520614 4.645219 3.159436 2.586207 1.395307 21 C 5.670113 4.646853 2.501821 1.474710 2.422802 22 C 6.837069 5.532017 3.586195 2.569010 3.606987 23 C 8.837610 7.201421 5.657077 4.737060 5.834832 24 C 9.032486 7.622660 5.701289 4.792940 5.749085 25 C 10.393789 9.047224 7.018458 6.159527 7.020451 26 C 11.505112 10.018659 8.138346 7.296598 8.232892 27 C 12.768996 11.340414 9.372351 8.554136 9.425858 28 C 13.030899 11.778288 9.630716 8.835298 9.574723 29 C 12.066848 10.970577 8.710243 7.928052 8.560070 30 C 10.724679 9.600475 7.370365 6.555477 7.230847 31 C 14.403406 13.185925 11.002258 10.229109 10.927464 32 H 1.081476 3.129585 4.448502 5.275623 4.922669 33 H 3.146329 1.080344 2.850607 3.371373 4.159684 34 H 4.458337 3.708589 3.815214 2.793459 2.178474 35 H 6.030673 6.685748 6.197547 5.454193 3.886844 36 H 5.949393 5.255741 2.905594 2.193081 2.667392 37 H 9.666014 7.921928 6.570505 5.683202 6.795832 38 H 11.479918 9.854715 8.181480 7.345168 8.375050 39 H 13.639170 12.127659 10.254052 9.444012 10.360486 40 H 12.455038 11.509473 9.161604 8.420345 8.929421 41 H 10.015112 9.052780 6.731841 5.939039 6.489739 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766957 2.373149 1.375025 0.000000 20 C 2.401265 2.742555 2.392223 1.364450 0.000000 21 C 3.541392 4.677840 4.976980 4.248974 2.985235 22 C 4.478399 5.648282 6.065994 5.453514 4.276327 23 C 6.414812 7.599934 8.195501 7.749988 6.646283 24 C 6.522298 7.602213 7.965655 7.355232 6.286813 25 C 7.824268 8.813539 9.054539 8.386428 7.395033 26 C 8.948021 9.972080 10.306022 9.706542 8.708548 27 C 10.170797 11.131140 11.372654 10.731501 9.789321 28 C 10.405959 11.265303 11.335156 10.603466 9.740459 29 C 9.463368 10.259802 10.215272 9.413782 8.590330 30 C 8.139173 8.994095 9.019276 8.233903 7.342185 31 C 11.764634 12.575342 12.582876 11.833399 11.022351 32 H 4.978373 5.210651 5.469860 5.366278 5.076744 33 H 4.276857 5.418237 6.333570 6.208764 5.230924 34 H 1.083527 2.127498 3.397026 3.848778 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889884 2.679489 37 H 7.269012 8.457543 9.132141 8.758999 7.673564 38 H 8.995058 10.087389 10.560386 10.046979 9.007814 39 H 11.054607 12.038391 12.340126 11.740822 10.788562 40 H 9.878091 10.576923 10.391104 9.527958 8.793548 41 H 7.470092 8.258166 8.169992 7.312064 6.456557 42 H 4.058593 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028881 4.732442 3.020364 2.508478 1.400832 27 C 7.224635 5.987768 4.404461 3.777276 2.421194 28 C 7.416181 6.330051 5.216519 4.266619 2.795670 29 C 6.468173 5.543004 4.965632 3.756592 2.421155 30 C 5.103091 4.158739 3.789460 2.477886 1.401273 31 C 8.795204 7.743759 6.621245 5.696447 4.225516 32 H 6.596524 7.814848 9.873048 10.022690 11.363858 33 H 4.658940 5.297150 6.655088 7.248943 8.694857 34 H 3.871665 4.586688 6.227130 6.565202 7.933178 35 H 6.002437 7.045565 9.117692 8.853328 9.876870 36 H 1.085043 2.090852 4.465921 3.874062 4.926348 37 H 4.846885 3.493077 1.081374 2.233347 2.939566 38 H 6.214344 4.849843 2.716132 2.745964 2.165689 39 H 8.162112 6.879151 5.061068 4.654552 3.405393 40 H 6.947152 6.183495 5.911005 4.625113 3.405616 41 H 4.466807 3.763622 4.059793 2.664936 2.146930 42 H 2.702892 3.910497 6.129695 5.934287 7.125810 43 H 2.781766 3.515356 5.260559 5.426793 6.739656 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400833 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415531 2.789346 2.410036 1.384940 0.000000 31 C 3.716437 2.450369 1.429848 2.452779 3.717763 32 H 12.507033 13.754082 13.966706 12.958648 11.631216 33 H 9.553142 10.903762 11.457995 10.760061 9.390037 34 H 8.942465 10.221607 10.597858 9.768397 8.423483 35 H 11.123455 12.141507 12.048823 10.912900 9.774454 36 H 6.254813 7.323531 7.309468 6.214279 4.917216 37 H 2.889557 4.222730 5.269769 5.304218 4.313781 38 H 1.084924 2.129976 3.385983 3.874034 3.406162 39 H 2.148315 1.084522 2.156579 3.408209 3.873849 40 H 3.873868 3.408187 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330219 9.478104 9.586089 8.564358 7.279360 43 H 7.750557 8.999349 9.356102 8.542890 7.218606 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876823 4.161834 0.000000 34 H 11.984008 5.188042 3.807682 0.000000 35 H 13.251112 6.130481 7.322920 4.266347 0.000000 36 H 8.625415 6.780932 5.437744 4.511488 5.821570 37 H 6.602006 10.716998 7.270460 6.972074 10.037476 38 H 4.578453 12.512378 9.285269 8.859386 11.408336 39 H 2.670361 14.643668 11.625385 11.037452 13.109941 40 H 2.673951 13.296023 11.386256 10.284006 11.029162 41 H 4.597552 10.875791 8.953636 7.868399 8.912733 42 H 10.907865 4.578280 3.834523 4.521748 6.147320 43 H 10.729783 5.130875 2.770806 4.498159 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544320 0.000000 38 H 6.612456 2.219620 0.000000 39 H 8.326385 4.667924 2.453910 0.000000 40 H 6.535470 6.329196 4.958634 4.302110 0.000000 41 H 4.103067 4.794036 4.298845 4.958023 2.482135 42 H 2.680798 7.106755 8.503095 10.412424 8.899857 43 H 3.325793 6.093737 7.711636 9.822858 9.072567 41 42 43 41 H 0.000000 42 H 6.535870 0.000000 43 H 6.700748 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3685049981 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000100 -0.000059 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 901 549. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2255 2135. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000544 -0.000000052 0.000000041 2 9 -0.000000736 -0.000000484 0.000000395 3 9 -0.000000769 0.000000022 -0.000000234 4 8 -0.000000048 -0.000000099 -0.000000070 5 1 0.000000084 -0.000000066 0.000000095 6 7 -0.000000527 0.000000310 -0.000000364 7 7 -0.000000748 0.000000338 -0.000000498 8 7 -0.000000443 0.000000304 -0.000000246 9 7 0.000000263 -0.000000057 0.000000069 10 7 0.000001043 -0.000000157 0.000000376 11 6 -0.000000755 0.000000460 -0.000000456 12 6 -0.000000337 0.000000335 -0.000000461 13 6 -0.000000302 0.000000284 -0.000000322 14 6 -0.000000139 0.000000243 -0.000000037 15 6 -0.000000367 0.000000065 0.000000136 16 6 -0.000000613 -0.000000317 0.000000046 17 6 -0.000000871 -0.000000351 0.000000076 18 6 -0.000000884 -0.000000236 0.000000303 19 6 -0.000000881 -0.000000488 0.000000155 20 6 -0.000000806 0.000000167 -0.000000103 21 6 -0.000000115 -0.000000061 -0.000000120 22 6 0.000000129 0.000000122 0.000000027 23 6 0.000000625 0.000000029 0.000000105 24 6 0.000000497 0.000000014 0.000000148 25 6 0.000000675 -0.000000064 0.000000143 26 6 0.000000984 -0.000000077 0.000000021 27 6 0.000001119 -0.000000343 0.000000227 28 6 0.000000865 -0.000000122 0.000000207 29 6 0.000000564 0.000000047 -0.000000060 30 6 0.000000489 -0.000000187 0.000000053 31 6 0.000000900 -0.000000065 0.000000501 32 1 -0.000000986 0.000000365 -0.000000459 33 1 -0.000000110 0.000000361 -0.000000311 34 1 -0.000000331 -0.000000254 0.000000179 35 1 -0.000001129 -0.000000537 0.000000320 36 1 -0.000000241 0.000000107 -0.000000114 37 1 0.000000924 -0.000000045 0.000000151 38 1 0.000001118 -0.000000019 0.000000214 39 1 0.000001290 -0.000000121 0.000000323 40 1 0.000000389 -0.000000092 0.000000201 41 1 0.000000197 -0.000000086 0.000000112 42 1 -0.000000426 0.000000375 -0.000000379 43 1 -0.000000135 0.000000434 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000446 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 0.000000063 Search for a local minimum. Step number 50 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 50 DE= 7.73D-12 DEPred=-2.46D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 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 --- 0.00097 0.00325 0.00435 0.00478 0.00855 Eigenvalues --- 0.01235 0.01504 0.01541 0.01714 0.01797 Eigenvalues --- 0.01827 0.01892 0.01940 0.02033 0.02071 Eigenvalues --- 0.02075 0.02095 0.02138 0.02142 0.02156 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02244 Eigenvalues --- 0.02299 0.02319 0.02379 0.02490 0.02518 Eigenvalues --- 0.02550 0.03487 0.04067 0.04756 0.04888 Eigenvalues --- 0.05522 0.06211 0.06466 0.07204 0.07372 Eigenvalues --- 0.07851 0.08262 0.09477 0.12515 0.12772 Eigenvalues --- 0.15395 0.15643 0.15819 0.15915 0.15965 Eigenvalues --- 0.15989 0.16003 0.16007 0.16021 0.16084 Eigenvalues --- 0.16250 0.16485 0.19046 0.20861 0.22036 Eigenvalues --- 0.22563 0.22926 0.23270 0.23404 0.23674 Eigenvalues --- 0.23882 0.24371 0.24398 0.24870 0.24935 Eigenvalues --- 0.25060 0.25082 0.25322 0.25859 0.26073 Eigenvalues --- 0.27325 0.28424 0.32273 0.33574 0.34251 Eigenvalues --- 0.34381 0.34774 0.34955 0.35238 0.35322 Eigenvalues --- 0.35364 0.35381 0.35458 0.35553 0.35818 Eigenvalues --- 0.35858 0.35937 0.36423 0.36684 0.39630 Eigenvalues --- 0.40276 0.40685 0.41048 0.41865 0.42484 Eigenvalues --- 0.43512 0.43823 0.44608 0.45519 0.45878 Eigenvalues --- 0.46293 0.46625 0.46792 0.47260 0.48912 Eigenvalues --- 0.49194 0.50708 0.51633 0.52436 0.52543 Eigenvalues --- 0.53269 0.54461 0.54712 0.55849 0.56972 Eigenvalues --- 0.60315 0.66257 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.51066210D-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: 0.40348 0.59652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004422 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 3.34923 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 -0.00000 0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 0.00000 2.54629 R12 2.71968 0.00000 -0.00000 0.00000 -0.00000 2.71968 R13 2.52896 0.00000 0.00000 -0.00000 0.00000 2.52897 R14 2.53657 -0.00000 -0.00000 0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 -0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 -0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R26 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 -0.00000 0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 -0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 -0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A18 1.91997 0.00000 -0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 -0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 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-0.00555 D95 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.261812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345743 7.723917 2 9 0 -0.335880 7.412541 1.483845 3 9 0 2.977735 10.159950 4.812900 4 8 0 2.744284 5.924449 5.047892 5 1 0 1.795652 5.745319 5.010046 6 7 0 5.130059 6.101395 1.596951 7 7 0 4.904447 8.157179 2.514134 8 7 0 4.749717 7.198061 3.451809 9 7 0 1.894000 7.714960 8.751448 10 7 0 -0.118790 9.171741 15.934265 11 6 0 5.130451 7.448874 1.423893 12 6 0 4.882312 5.982324 2.886136 13 6 0 4.434282 7.540910 4.813509 14 6 0 2.940652 7.315773 5.143661 15 6 0 2.029510 8.098633 4.136099 16 6 0 1.210866 7.396431 3.246458 17 6 0 0.444861 8.101597 2.330082 18 6 0 0.410458 9.499370 2.324943 19 6 0 1.256416 10.162276 3.182618 20 6 0 2.068638 9.490683 4.049210 21 6 0 2.590312 7.835848 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744043 5.493610 9.349323 24 6 0 1.636488 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072005 6.430093 12.141091 27 6 0 0.716509 6.904110 13.393323 28 6 0 0.546414 8.280090 13.593526 29 6 0 0.737125 9.171739 12.529724 30 6 0 1.092064 8.687487 11.281695 31 6 0 0.179506 8.772718 14.884712 32 1 0 5.308378 7.923452 0.468536 33 1 0 4.790161 5.064134 3.447900 34 1 0 1.201959 6.313924 3.200298 35 1 0 -0.324861 10.004655 1.700616 36 1 0 2.608068 8.912806 6.609430 37 1 0 1.571488 4.612065 9.951379 38 1 0 1.206204 5.361709 12.008405 39 1 0 0.571478 6.216460 14.219333 40 1 0 0.605343 10.236662 12.688000 41 1 0 1.241835 9.368533 10.451435 42 1 0 4.693419 8.588156 4.956369 43 1 0 5.024713 6.919651 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042654 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940067 4.248434 0.000000 5 H 2.771577 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622133 5.607735 4.199074 4.784797 7 N 6.511899 5.392310 3.606610 4.008905 4.659534 8 N 5.312746 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608014 4.760737 4.200624 4.229331 10 N 9.348079 14.558728 11.586621 11.715597 11.607928 11 C 7.262887 5.466781 4.844532 4.599026 5.184929 12 C 5.572125 5.589407 4.979197 3.041004 3.754283 13 C 4.279984 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521222 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815611 18 C 7.040914 2.370511 3.635547 5.063719 4.818862 19 C 6.685597 3.603093 2.370816 4.863351 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885388 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960276 23 C 1.692404 8.359074 6.623885 4.437162 4.346877 24 C 2.558908 8.498965 6.086599 4.896956 4.846847 25 C 3.991258 9.719095 7.085328 6.355388 6.282188 26 C 4.684125 10.794639 8.440736 7.305180 7.200304 27 C 6.061927 11.966691 9.451841 8.643947 8.531511 28 C 6.765336 12.172735 9.302935 9.132773 9.036691 29 C 6.312679 11.236440 8.096065 8.399488 8.331050 30 C 5.003429 9.983105 6.897043 7.016018 6.963114 31 C 8.189640 13.479576 10.544947 10.557166 10.453999 32 H 8.306541 5.757562 5.413624 5.616146 6.140751 33 H 5.011532 5.970664 5.578123 2.736006 3.445490 34 H 4.730767 2.553061 4.532745 2.438044 1.987705 35 H 8.019904 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218004 3.374497 3.640195 37 H 2.425814 9.120299 7.691588 5.209797 5.074572 38 H 4.396402 10.832834 8.828178 7.150602 7.033607 39 H 6.750837 12.823672 10.479607 9.429829 9.302233 40 H 7.147016 11.592871 8.225042 9.030033 8.974406 41 H 4.952221 9.313042 5.952543 6.581591 6.560724 42 H 4.942772 6.223692 2.331243 3.301944 4.059760 43 H 3.934878 6.711652 3.892452 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841559 3.550350 5.556352 12.880223 17 C 5.146782 4.463728 4.539431 6.594197 13.657844 18 C 5.860958 4.693954 5.039347 6.832641 13.623548 19 C 5.831826 4.216090 4.589356 6.116187 12.863781 20 C 5.183931 3.489484 3.577875 5.029387 12.088884 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769186 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337189 8.379371 2.436602 5.387306 26 C 11.302863 10.504700 9.466729 3.717020 4.829368 27 C 12.620545 11.724579 10.732515 4.857053 3.506602 28 C 13.025910 11.906321 11.031453 5.057774 2.591639 29 C 12.175812 10.895318 10.119528 4.211406 3.510482 30 C 10.806828 9.575260 8.769488 2.826846 4.831882 31 C 14.429433 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248041 4.192472 3.664907 5.766896 13.117371 35 H 6.708378 5.605412 6.057639 7.738235 14.259487 36 H 6.276098 4.755605 4.183010 2.555967 9.718814 37 H 9.202064 8.887579 7.683288 3.342425 7.709904 38 H 11.150880 10.565644 9.441610 4.076594 5.628884 39 H 13.420820 12.631417 11.591410 5.821712 3.485850 40 H 12.672207 11.238954 10.569586 4.849336 3.492372 41 H 10.207563 8.825126 8.124712 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000505 43 H 3.981716 3.227254 2.077635 4.588703 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948888 4.732575 3.842228 2.402669 18 C 5.224439 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845117 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837604 7.201413 5.657069 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749090 25 C 10.393785 9.047219 7.018452 6.159527 7.020457 26 C 11.505096 10.018639 8.138322 7.296594 8.232906 27 C 12.768982 11.340396 9.372330 8.554133 9.425872 28 C 13.030898 11.778283 9.630712 8.835299 9.574729 29 C 12.066858 10.970586 8.710256 7.928056 8.560068 30 C 10.724691 9.600484 7.370379 6.555481 7.230843 31 C 14.403405 13.185921 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708592 3.815214 2.793459 2.178474 35 H 6.030674 6.685751 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666008 7.921920 6.570497 5.683203 6.795839 38 H 11.479890 9.854680 8.181439 7.345160 8.375070 39 H 13.639148 12.127632 10.254021 9.444008 10.360504 40 H 12.455058 11.509492 9.161630 8.420351 8.929414 41 H 10.015135 9.052802 6.731874 5.939045 6.489726 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766957 2.373149 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976982 4.248975 2.985236 22 C 4.478404 5.648288 6.066000 5.453518 4.276330 23 C 6.414823 7.599948 8.195515 7.749998 6.646289 24 C 6.522308 7.602225 7.965667 7.355241 6.286819 25 C 7.824278 8.813552 9.054553 8.386438 7.395040 26 C 8.948049 9.972117 10.306059 9.706567 8.708561 27 C 10.170823 11.131175 11.372690 10.731526 9.789335 28 C 10.405968 11.265316 11.335170 10.603478 9.740466 29 C 9.463360 10.259792 10.215264 9.413779 8.590331 30 C 8.139163 8.994082 9.019265 8.233897 7.342184 31 C 11.764643 12.575355 12.582891 11.833411 11.022360 32 H 4.978374 5.210651 5.469861 5.366281 5.076746 33 H 4.276861 5.418241 6.333573 6.208767 5.230927 34 H 1.083527 2.127498 3.397026 3.848778 3.400526 35 H 3.398665 2.147168 1.088941 2.172927 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269023 8.457558 9.132155 8.759009 7.673570 38 H 8.995100 10.087446 10.560439 10.047014 9.007831 39 H 11.054643 12.038441 12.340175 11.740856 10.788579 40 H 9.878071 10.576895 10.391079 9.527944 8.793544 41 H 7.470062 8.258127 8.169955 7.312041 6.456548 42 H 4.058593 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416182 6.330051 5.216517 4.266618 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743759 6.621243 5.696447 4.225516 32 H 6.596524 7.814847 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655078 7.248936 8.694850 34 H 3.871665 4.586693 6.227140 6.565210 7.933186 35 H 6.002438 7.045571 9.117708 8.853343 9.876886 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183498 5.911002 4.625113 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129687 5.934281 7.125804 43 H 2.781765 3.515349 5.260544 5.426781 6.739644 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400833 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716437 2.450369 1.429848 2.452779 3.717763 32 H 12.507019 13.754070 13.966706 12.958659 11.631228 33 H 9.553119 10.903742 11.457988 10.760067 9.390045 34 H 8.942492 10.221631 10.597865 9.768387 8.423470 35 H 11.123500 12.141550 12.048841 10.912889 9.774440 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889558 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084522 2.156579 3.408209 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330192 9.478081 9.586086 8.564376 7.279379 43 H 7.750518 8.999315 9.356094 8.542905 7.218624 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876817 4.161835 0.000000 34 H 11.984015 5.188041 3.807686 0.000000 35 H 13.251130 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511486 5.821569 37 H 6.602002 10.716993 7.270451 6.972085 10.037492 38 H 4.578454 12.512351 9.285232 8.859429 11.408401 39 H 2.670361 14.643649 11.625356 11.037488 13.110001 40 H 2.673951 13.296044 11.386272 10.283983 11.029130 41 H 4.597552 10.875813 8.953656 7.868368 8.912688 42 H 10.907863 4.578281 3.834523 4.521748 6.147319 43 H 10.729775 5.130875 2.770805 4.498159 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612446 2.219629 0.000000 39 H 8.326380 4.667926 2.453911 0.000000 40 H 6.535481 6.329188 4.958635 4.302111 0.000000 41 H 4.103082 4.794029 4.298844 4.958023 2.482135 42 H 2.680801 7.106748 8.503048 10.412388 8.899890 43 H 3.325794 6.093723 7.711573 9.822810 9.072600 41 42 43 41 H 0.000000 42 H 6.535914 0.000000 43 H 6.700792 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682054039 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000060 0.000035 -0.000020 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 0.000000488 -0.000000017 -0.000000017 2 9 -0.000000742 -0.000000486 0.000000394 3 9 -0.000000718 0.000000081 -0.000000179 4 8 0.000000043 0.000000056 -0.000000057 5 1 -0.000000035 -0.000000108 0.000000091 6 7 -0.000000544 0.000000398 -0.000000401 7 7 -0.000000727 0.000000355 -0.000000429 8 7 -0.000000444 0.000000366 -0.000000343 9 7 0.000000240 0.000000040 0.000000062 10 7 0.000001061 -0.000000178 0.000000306 11 6 -0.000000773 0.000000331 -0.000000424 12 6 -0.000000316 0.000000343 -0.000000406 13 6 -0.000000322 0.000000327 -0.000000361 14 6 -0.000000190 0.000000124 -0.000000157 15 6 -0.000000497 -0.000000060 -0.000000008 16 6 -0.000000510 -0.000000254 0.000000144 17 6 -0.000000745 -0.000000269 0.000000216 18 6 -0.000000890 -0.000000235 0.000000317 19 6 -0.000001026 -0.000000565 0.000000009 20 6 -0.000000769 0.000000069 -0.000000067 21 6 -0.000000073 0.000000060 -0.000000138 22 6 0.000000154 0.000000000 0.000000063 23 6 0.000000677 -0.000000031 0.000000156 24 6 0.000000530 -0.000000031 0.000000116 25 6 0.000000643 -0.000000056 0.000000137 26 6 0.000000946 -0.000000068 0.000000142 27 6 0.000001051 -0.000000194 0.000000202 28 6 0.000000866 -0.000000126 0.000000210 29 6 0.000000595 -0.000000061 0.000000105 30 6 0.000000484 -0.000000113 0.000000099 31 6 0.000000934 -0.000000108 0.000000394 32 1 -0.000000992 0.000000367 -0.000000449 33 1 -0.000000103 0.000000331 -0.000000319 34 1 -0.000000333 -0.000000233 0.000000165 35 1 -0.000001104 -0.000000538 0.000000346 36 1 -0.000000257 0.000000107 -0.000000082 37 1 0.000000912 -0.000000055 0.000000158 38 1 0.000001091 -0.000000058 0.000000187 39 1 0.000001270 -0.000000121 0.000000289 40 1 0.000000418 -0.000000099 0.000000190 41 1 0.000000237 -0.000000069 0.000000099 42 1 -0.000000443 0.000000372 -0.000000381 43 1 -0.000000087 0.000000405 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000034 Search for a local minimum. Step number 51 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 51 DE= -1.00D-11 DEPred=-3.26D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 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 --- 0.00081 0.00329 0.00436 0.00516 0.00864 Eigenvalues --- 0.01234 0.01496 0.01542 0.01713 0.01798 Eigenvalues --- 0.01828 0.01876 0.01968 0.02034 0.02071 Eigenvalues --- 0.02075 0.02076 0.02138 0.02142 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02227 Eigenvalues --- 0.02302 0.02319 0.02383 0.02491 0.02519 Eigenvalues --- 0.02551 0.03490 0.04071 0.04798 0.04886 Eigenvalues --- 0.05527 0.06211 0.06486 0.07270 0.07420 Eigenvalues --- 0.07856 0.08268 0.09477 0.12537 0.12824 Eigenvalues --- 0.15506 0.15654 0.15841 0.15920 0.15966 Eigenvalues --- 0.15988 0.16002 0.16007 0.16021 0.16085 Eigenvalues --- 0.16238 0.16489 0.19095 0.20932 0.22040 Eigenvalues --- 0.22555 0.22944 0.23303 0.23406 0.23677 Eigenvalues --- 0.23883 0.24390 0.24405 0.24876 0.24920 Eigenvalues --- 0.25061 0.25084 0.25313 0.25860 0.26102 Eigenvalues --- 0.27329 0.28421 0.32274 0.33583 0.34272 Eigenvalues --- 0.34385 0.34775 0.34959 0.35237 0.35326 Eigenvalues --- 0.35365 0.35382 0.35455 0.35554 0.35822 Eigenvalues --- 0.35860 0.35939 0.36438 0.36720 0.39635 Eigenvalues --- 0.40204 0.40746 0.41090 0.41845 0.42485 Eigenvalues --- 0.43538 0.43807 0.44654 0.45515 0.45861 Eigenvalues --- 0.46254 0.46626 0.46799 0.47242 0.48900 Eigenvalues --- 0.49186 0.50745 0.51649 0.52438 0.52518 Eigenvalues --- 0.53329 0.54439 0.54775 0.55938 0.56985 Eigenvalues --- 0.60321 0.66332 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.02269686D-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: 0.75431 0.24569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 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 3.34924 0.00000 -0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 -0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 -0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 -0.00000 0.00000 0.00000 2.66144 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 -0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 0.00000 -0.00000 0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 -0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 -0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 -0.00000 0.00000 -0.00000 2.63675 R25 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 -0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04350 0.00000 -0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 0.00000 2.64802 R38 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 -0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 -0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 -0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 -0.00000 0.00000 -0.00000 2.10943 A7 2.25715 0.00000 -0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 -0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 -0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 -0.00000 0.00000 0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 -0.00000 1.87681 A17 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 -0.00000 0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 -0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 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2.10742 A42 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 -0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 -0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 -0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 0.00000 2.18991 A48 2.12628 -0.00000 -0.00000 0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 0.00000 -0.00000 0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 -0.00000 0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 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0.00000 -0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 -0.00000 -0.00000 0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 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0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.197872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191736 5.345743 7.723918 2 9 0 -0.335879 7.412532 1.483844 3 9 0 2.977728 10.159951 4.812899 4 8 0 2.744287 5.924449 5.047893 5 1 0 1.795655 5.745317 5.010047 6 7 0 5.130061 6.101401 1.596951 7 7 0 4.904445 8.157184 2.514134 8 7 0 4.749718 7.198066 3.451809 9 7 0 1.893999 7.714959 8.751448 10 7 0 -0.118788 9.171743 15.934265 11 6 0 5.130451 7.448879 1.423893 12 6 0 4.882315 5.982328 2.886136 13 6 0 4.434282 7.540914 4.813509 14 6 0 2.940652 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136098 16 6 0 1.210867 7.396426 3.246458 17 6 0 0.444860 8.101590 2.330081 18 6 0 0.410453 9.499363 2.324942 19 6 0 1.256409 10.162271 3.182616 20 6 0 2.068633 9.490681 4.049209 21 6 0 2.590311 7.835848 6.478409 22 6 0 2.218645 7.113597 7.600823 23 6 0 1.744046 5.493610 9.349324 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071987 6.430092 12.141087 27 6 0 0.716492 6.904109 13.393319 28 6 0 0.546415 8.280091 13.593527 29 6 0 0.737144 9.171741 12.529729 30 6 0 1.092082 8.687489 11.281699 31 6 0 0.179507 8.772720 14.884713 32 1 0 5.308377 7.923458 0.468536 33 1 0 4.790166 5.064138 3.447900 34 1 0 1.201963 6.313920 3.200298 35 1 0 -0.324867 10.004646 1.700615 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206170 5.361706 12.008398 39 1 0 0.571446 6.216458 14.219326 40 1 0 0.605376 10.236666 12.688007 41 1 0 1.241867 9.368535 10.451442 42 1 0 4.693416 8.588160 4.956369 43 1 0 5.024714 6.919656 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042654 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940067 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607734 4.199074 4.784797 7 N 6.511900 5.392310 3.606610 4.008905 4.659535 8 N 5.312747 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608015 4.760738 4.200624 4.229331 10 N 9.348080 14.558730 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184930 12 C 5.572127 5.589405 4.979196 3.041004 3.754283 13 C 4.279985 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521222 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815612 18 C 7.040914 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675423 22 C 1.772339 6.635691 4.198691 2.864931 2.960276 23 C 1.692405 8.359074 6.623886 4.437163 4.346877 24 C 2.558908 8.498966 6.086600 4.896956 4.846847 25 C 3.991258 9.719096 7.085329 6.355388 6.282188 26 C 4.684125 10.794633 8.440737 7.305181 7.200301 27 C 6.061927 11.966686 9.451842 8.643948 8.531509 28 C 6.765337 12.172737 9.302934 9.132774 9.036692 29 C 6.312679 11.236448 8.096063 8.399488 8.331052 30 C 5.003429 9.983113 6.897041 7.016018 6.963117 31 C 8.189641 13.479578 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616147 6.140753 33 H 5.011534 5.970662 5.578123 2.736006 3.445490 34 H 4.730768 2.553061 4.532745 2.438044 1.987706 35 H 8.019904 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425814 9.120299 7.691589 5.209798 5.074572 38 H 4.396403 10.832822 8.828181 7.150603 7.033602 39 H 6.750837 12.823663 10.479609 9.429830 9.302229 40 H 7.147016 11.592884 8.225039 9.030033 8.974410 41 H 4.952221 9.313058 5.952539 6.581591 6.560729 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934879 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633252 12.040079 16 C 4.445002 3.841559 3.550349 5.556352 12.880225 17 C 5.146781 4.463729 4.539431 6.594198 13.657845 18 C 5.860957 4.693954 5.039347 6.832641 13.623550 19 C 5.831825 4.216089 4.589355 6.116187 12.863781 20 C 5.183930 3.489484 3.577874 5.029388 12.088883 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835196 2.305284 7.769188 24 C 8.882299 8.031639 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387306 26 C 11.302867 10.504704 9.466733 3.717020 4.829369 27 C 12.620549 11.724582 10.732518 4.857054 3.506603 28 C 13.025910 11.906321 11.031453 5.057774 2.591640 29 C 12.175810 10.895314 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429433 13.256513 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031378 34 H 4.248040 4.192472 3.664906 5.766897 13.117373 35 H 6.708376 5.605412 6.057639 7.738235 14.259488 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202066 8.887580 7.683289 3.342425 7.709905 38 H 11.150888 10.565651 9.441618 4.076596 5.628884 39 H 13.420825 12.631422 11.591416 5.821713 3.485850 40 H 12.672202 11.238947 10.569579 4.849335 3.492373 41 H 10.207558 8.825118 8.124704 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000503 43 H 3.981716 3.227254 2.077635 4.588703 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568666 1.398115 17 C 4.816843 4.948887 4.732575 3.842229 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430598 3.845117 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837606 7.201415 5.657070 4.737060 5.834839 24 C 9.032483 7.622655 5.701283 4.792940 5.749091 25 C 10.393786 9.047220 7.018453 6.159527 7.020457 26 C 11.505099 10.018643 8.138326 7.296596 8.232905 27 C 12.768985 11.340400 9.372334 8.554134 9.425871 28 C 13.030897 11.778284 9.630712 8.835299 9.574730 29 C 12.066855 10.970583 8.710251 7.928055 8.560070 30 C 10.724687 9.600481 7.370374 6.555480 7.230846 31 C 14.403405 13.185922 11.002255 10.229110 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570498 5.683203 6.795839 38 H 11.479896 9.854688 8.181448 7.345163 8.375067 39 H 13.639153 12.127638 10.254027 9.444010 10.360502 40 H 12.455052 11.509486 9.161622 8.420349 8.929417 41 H 10.015129 9.052796 6.731865 5.939044 6.489730 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066000 5.453519 4.276330 23 C 6.414824 7.599948 8.195515 7.749998 6.646289 24 C 6.522308 7.602225 7.965667 7.355241 6.286819 25 C 7.824278 8.813553 9.054553 8.386438 7.395040 26 C 8.948046 9.972113 10.306054 9.706563 8.708559 27 C 10.170820 11.131171 11.372685 10.731523 9.789333 28 C 10.405969 11.265317 11.335171 10.603478 9.740466 29 C 9.463365 10.259798 10.215269 9.413782 8.590332 30 C 8.139168 8.994089 9.019271 8.233901 7.342185 31 C 11.764645 12.575357 12.582892 11.833412 11.022360 32 H 4.978374 5.210651 5.469861 5.366280 5.076746 33 H 4.276859 5.418239 6.333572 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863163 4.850812 3.889883 2.679488 37 H 7.269024 8.457559 9.132156 8.759009 7.673570 38 H 8.995093 10.087436 10.560430 10.047008 9.007828 39 H 11.054638 12.038434 12.340168 11.740851 10.788577 40 H 9.878078 10.576906 10.391088 9.527950 8.793546 41 H 7.470072 8.258139 8.169967 7.312049 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756591 2.421154 30 C 5.103095 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655080 7.248937 8.694851 34 H 3.871665 4.586693 6.227141 6.565211 7.933187 35 H 6.002439 7.045572 9.117708 8.853343 9.876886 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947157 6.183497 5.911003 4.625113 3.405616 41 H 4.466813 3.763624 4.059790 2.664935 2.146930 42 H 2.702892 3.910494 6.129688 5.934281 7.125804 43 H 2.781765 3.515349 5.260546 5.426782 6.739645 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507022 13.754073 13.966705 12.958656 11.631224 33 H 9.553124 10.903746 11.457989 10.760065 9.390042 34 H 8.942489 10.221629 10.597867 9.768392 8.423476 35 H 11.123493 12.141544 12.048841 10.912896 9.774447 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269767 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330197 9.478084 9.586084 8.564370 7.279373 43 H 7.750525 8.999321 9.356093 8.542899 7.218617 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984017 5.188042 3.807684 0.000000 35 H 13.251131 6.130481 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270452 6.972086 10.037493 38 H 4.578454 12.512358 9.285241 8.859422 11.408390 39 H 2.670362 14.643654 11.625362 11.037483 13.109991 40 H 2.673952 13.296038 11.386267 10.283991 11.029142 41 H 4.597553 10.875807 8.953650 7.868377 8.912703 42 H 10.907861 4.578281 3.834523 4.521748 6.147319 43 H 10.729774 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103078 4.794030 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503058 10.412395 8.899880 43 H 3.325794 6.093724 7.711586 9.822819 9.072590 41 42 43 41 H 0.000000 42 H 6.535901 0.000000 43 H 6.700779 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681280526 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000014 -0.000008 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2819 1263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2731 1660. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 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 0.000000448 0.000000042 0.000000126 2 9 -0.000000777 -0.000000536 0.000000341 3 9 -0.000000637 0.000000148 -0.000000095 4 8 -0.000000056 0.000000057 -0.000000045 5 1 0.000000053 -0.000000096 0.000000080 6 7 -0.000000538 0.000000353 -0.000000407 7 7 -0.000000725 0.000000344 -0.000000383 8 7 -0.000000454 0.000000351 -0.000000386 9 7 0.000000247 -0.000000106 0.000000051 10 7 0.000001073 -0.000000200 0.000000255 11 6 -0.000000775 0.000000357 -0.000000421 12 6 -0.000000327 0.000000354 -0.000000345 13 6 -0.000000283 0.000000329 -0.000000320 14 6 -0.000000235 0.000000090 -0.000000067 15 6 -0.000000441 -0.000000191 0.000000059 16 6 -0.000000481 -0.000000219 0.000000151 17 6 -0.000000764 -0.000000422 0.000000256 18 6 -0.000001060 -0.000000545 0.000000112 19 6 -0.000000944 0.000000249 0.000000082 20 6 -0.000000697 -0.000000295 0.000000011 21 6 -0.000000131 0.000000029 0.000000006 22 6 0.000000192 0.000000064 -0.000000009 23 6 0.000000705 -0.000000002 0.000000044 24 6 0.000000554 0.000000024 0.000000003 25 6 0.000000649 -0.000000084 0.000000152 26 6 0.000000964 -0.000000050 0.000000136 27 6 0.000001075 -0.000000184 0.000000201 28 6 0.000000880 -0.000000159 0.000000157 29 6 0.000000571 -0.000000065 0.000000102 30 6 0.000000461 -0.000000118 0.000000117 31 6 0.000000927 -0.000000093 0.000000424 32 1 -0.000000990 0.000000378 -0.000000473 33 1 -0.000000103 0.000000354 -0.000000337 34 1 -0.000000338 -0.000000217 0.000000169 35 1 -0.000001171 -0.000000466 0.000000284 36 1 -0.000000252 0.000000033 -0.000000104 37 1 0.000000925 0.000000023 0.000000107 38 1 0.000001103 -0.000000018 0.000000202 39 1 0.000001293 -0.000000094 0.000000275 40 1 0.000000399 -0.000000127 0.000000187 41 1 0.000000211 -0.000000082 0.000000118 42 1 -0.000000441 0.000000352 -0.000000396 43 1 -0.000000110 0.000000438 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000043 Search for a local minimum. Step number 52 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 52 DE= -7.73D-12 DEPred=-3.20D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 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 --- 0.00093 0.00325 0.00435 0.00482 0.00852 Eigenvalues --- 0.01234 0.01504 0.01541 0.01715 0.01798 Eigenvalues --- 0.01827 0.01886 0.01942 0.02034 0.02071 Eigenvalues --- 0.02075 0.02092 0.02138 0.02142 0.02155 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02242 Eigenvalues --- 0.02299 0.02320 0.02380 0.02491 0.02519 Eigenvalues --- 0.02550 0.03495 0.04081 0.04767 0.04887 Eigenvalues --- 0.05522 0.06218 0.06469 0.07242 0.07384 Eigenvalues --- 0.07849 0.08263 0.09472 0.12587 0.12861 Eigenvalues --- 0.15407 0.15643 0.15828 0.15911 0.15965 Eigenvalues --- 0.15988 0.16002 0.16007 0.16022 0.16081 Eigenvalues --- 0.16248 0.16493 0.19044 0.20894 0.22037 Eigenvalues --- 0.22563 0.22936 0.23261 0.23411 0.23676 Eigenvalues --- 0.23877 0.24376 0.24409 0.24872 0.24929 Eigenvalues --- 0.25064 0.25082 0.25320 0.25859 0.26075 Eigenvalues --- 0.27330 0.28451 0.32267 0.33597 0.34256 Eigenvalues --- 0.34384 0.34772 0.34957 0.35236 0.35325 Eigenvalues --- 0.35361 0.35379 0.35457 0.35555 0.35824 Eigenvalues --- 0.35869 0.35941 0.36451 0.36711 0.39630 Eigenvalues --- 0.40363 0.40660 0.41067 0.41850 0.42492 Eigenvalues --- 0.43602 0.43815 0.44630 0.45511 0.45836 Eigenvalues --- 0.46268 0.46641 0.46797 0.47315 0.48897 Eigenvalues --- 0.49270 0.50688 0.51608 0.52434 0.52552 Eigenvalues --- 0.53223 0.54460 0.54734 0.55924 0.56971 Eigenvalues --- 0.60315 0.66305 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.87943813D-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= 9.32083857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004784 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 -0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 -0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 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-3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 0.00000 0.00000 0.00001 0.00001 -3.12378 D78 0.00610 0.00000 0.00000 0.00001 0.00001 0.00611 D79 -3.06674 0.00000 0.00000 0.00007 0.00007 -3.06667 D80 0.07441 0.00000 0.00000 0.00007 0.00007 0.07448 D81 0.08713 0.00000 0.00000 0.00008 0.00008 0.08720 D82 -3.05490 0.00000 0.00000 0.00008 0.00008 -3.05483 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13145 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.242255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191711 5.345744 7.723914 2 9 0 -0.335864 7.412568 1.483821 3 9 0 2.977743 10.159951 4.812906 4 8 0 2.744261 5.924450 5.047890 5 1 0 1.795628 5.745329 5.010039 6 7 0 5.130052 6.101380 1.596959 7 7 0 4.904457 8.157165 2.514144 8 7 0 4.749713 7.198048 3.451817 9 7 0 1.893994 7.714961 8.751449 10 7 0 -0.118779 9.171734 15.934273 11 6 0 5.130460 7.448859 1.423903 12 6 0 4.882298 5.982309 2.886143 13 6 0 4.434274 7.540898 4.813515 14 6 0 2.940640 7.315772 5.143661 15 6 0 2.029511 8.098641 4.136093 16 6 0 1.210869 7.396445 3.246446 17 6 0 0.444875 8.101618 2.330065 18 6 0 0.410482 9.499391 2.324927 19 6 0 1.256437 10.162290 3.182609 20 6 0 2.068648 9.490690 4.049207 21 6 0 2.590301 7.835849 6.478409 22 6 0 2.218632 7.113599 7.600822 23 6 0 1.744029 5.493611 9.349321 24 6 0 1.636483 6.833510 9.730474 25 6 0 1.262303 7.312780 11.070122 26 6 0 1.072072 6.430097 12.141108 27 6 0 0.716579 6.904112 13.393342 28 6 0 0.546421 8.280086 13.593532 29 6 0 0.737066 9.171732 12.529715 30 6 0 1.092003 8.687482 11.281684 31 6 0 0.179515 8.772713 14.884719 32 1 0 5.308397 7.923437 0.468547 33 1 0 4.790134 5.064120 3.447905 34 1 0 1.201956 6.313939 3.200283 35 1 0 -0.324828 10.004682 1.700593 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571467 4.612067 9.951376 38 1 0 1.206326 5.361718 12.008433 39 1 0 0.571601 6.216465 14.219364 40 1 0 0.605234 10.236651 12.687980 41 1 0 1.241723 9.368524 10.451412 42 1 0 4.693418 8.588142 4.956377 43 1 0 5.024697 6.919635 5.492268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042667 0.000000 3 F 5.680528 5.441591 0.000000 4 O 2.793084 4.940066 4.248434 0.000000 5 H 2.771582 4.444902 4.574401 0.966138 0.000000 6 N 6.836988 5.622122 5.607739 4.199074 4.784796 7 N 6.511896 5.392306 3.606617 4.008907 4.659536 8 N 5.312741 5.457300 3.710163 2.862050 3.642124 9 N 2.599549 7.608030 4.760736 4.200623 4.229335 10 N 9.348078 14.558756 11.586623 11.715596 11.607933 11 C 7.262884 5.466773 4.844538 4.599027 5.184930 12 C 5.572118 5.589397 4.979200 3.041003 3.754281 13 C 4.279978 5.818724 2.996818 2.350315 3.197679 14 C 3.331608 4.913174 2.863586 1.408373 1.948128 15 C 4.525175 3.619426 2.367745 2.463604 2.521222 16 C 5.021469 2.345099 3.634915 2.786263 2.485637 17 C 6.303958 1.341817 4.100811 4.172986 3.815612 18 C 7.040924 2.370511 3.635548 5.063719 4.818863 19 C 6.685604 3.603093 2.370816 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804095 2.885387 2.392391 2.675424 22 C 1.772339 6.635701 4.198689 2.864930 2.960279 23 C 1.692404 8.359093 6.623884 4.437161 4.346883 24 C 2.558908 8.498985 6.086597 4.896954 4.846852 25 C 3.991257 9.719118 7.085327 6.355386 6.282192 26 C 4.684124 10.794688 8.440731 7.305179 7.200318 27 C 6.061925 11.966740 9.451837 8.643946 8.531523 28 C 6.765335 12.172761 9.302935 9.132772 9.036695 29 C 6.312677 11.236441 8.096070 8.399487 8.331045 30 C 5.003428 9.983102 6.897047 7.016016 6.963108 31 C 8.189639 13.479603 10.544948 10.557165 10.454004 32 H 8.306538 5.757556 5.413631 5.616148 6.140753 33 H 5.011523 5.970653 5.578125 2.736003 3.445486 34 H 4.730777 2.553061 4.532745 2.438044 1.987707 35 H 8.019916 2.601186 4.540658 6.105079 5.795762 36 H 3.760233 6.098302 2.218002 3.374497 3.640194 37 H 2.425814 9.120319 7.691586 5.209796 5.074578 38 H 4.396401 10.832903 8.828169 7.150599 7.033630 39 H 6.750836 12.823736 10.479602 9.429828 9.302251 40 H 7.147015 11.592855 8.225051 9.030032 8.974396 41 H 4.952220 9.313015 5.952552 6.581589 6.560709 42 H 4.942766 6.223688 2.331246 3.301944 4.059760 43 H 3.934868 6.711650 3.892454 2.527499 3.469644 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016385 6.939914 6.042220 0.000000 10 N 15.573563 14.365310 13.542871 7.600422 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806898 14.333070 13 C 3.592012 2.426513 1.439191 4.689418 12.126878 14 C 4.341355 3.388050 2.479705 3.777692 11.368463 15 C 4.477679 3.301434 2.945980 4.633258 12.040088 16 C 4.444996 3.841556 3.550345 5.556363 12.880240 17 C 5.146774 4.463726 4.539427 6.594211 13.657867 18 C 5.860952 4.693952 5.039343 6.832655 13.623574 19 C 5.831824 4.216091 4.589355 6.116197 12.863800 20 C 5.183931 3.489487 3.577875 5.029393 12.088894 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748875 5.846109 4.860838 1.338271 8.896394 23 C 8.481371 7.987645 6.835188 2.305284 7.769185 24 C 8.882292 8.031634 7.017594 1.342296 6.858233 25 C 10.303775 9.337186 8.379365 2.436602 5.387306 26 C 11.302846 10.504684 9.466708 3.717018 4.829369 27 C 12.620530 11.724565 10.732497 4.857052 3.506603 28 C 13.025904 11.906319 11.031448 5.057775 2.591640 29 C 12.175817 10.895327 10.119535 4.211408 3.510483 30 C 10.806833 9.575270 8.769496 2.826849 4.831882 31 C 14.429428 13.256513 12.412797 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437797 33 H 2.148827 3.232942 2.134314 6.598649 14.031369 34 H 4.248031 4.192468 3.664900 5.766907 13.117387 35 H 6.708369 5.605408 6.057635 7.738252 14.259520 36 H 6.276099 4.755607 4.183011 2.555967 9.718817 37 H 9.202058 8.887574 7.683281 3.342425 7.709899 38 H 11.150852 10.565615 9.441577 4.076590 5.628885 39 H 13.420798 12.631395 11.591384 5.821710 3.485850 40 H 12.672220 11.238973 10.569603 4.849339 3.492372 41 H 10.207579 8.825148 8.124733 2.459594 5.652562 42 H 4.202418 2.488932 2.049203 4.796018 12.000501 43 H 3.981716 3.227253 2.077635 4.588694 11.855917 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262598 1.546163 0.000000 15 C 4.170621 3.765585 2.559856 1.567875 0.000000 16 C 4.322916 3.950821 3.587048 2.568665 1.398115 17 C 4.816839 4.948880 4.732572 3.842228 2.402669 18 C 5.224435 5.716814 5.120514 4.372087 2.804225 19 C 5.046168 5.541390 4.430598 3.845117 2.401129 20 C 4.520619 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646852 2.501820 1.474710 2.422806 22 C 6.837066 5.532010 3.586187 2.569010 3.606996 23 C 8.837599 7.201405 5.657061 4.737059 5.834845 24 C 9.032478 7.622646 5.701274 4.792939 5.749098 25 C 10.393782 9.047211 7.018445 6.159526 7.020465 26 C 11.505080 10.018618 8.138298 7.296591 8.232921 27 C 12.768969 11.340378 9.372309 8.554131 9.425887 28 C 13.030895 11.778276 9.630706 8.835299 9.574739 29 C 12.066866 10.970590 8.710264 7.928059 8.560071 30 C 10.724699 9.600490 7.370389 6.555484 7.230845 31 C 14.403404 13.185915 11.002250 10.229111 10.927480 32 H 1.081476 3.129585 4.448502 5.275625 4.922671 33 H 3.146329 1.080344 2.850607 3.371373 4.159683 34 H 4.458331 3.708582 3.815210 2.793458 2.178474 35 H 6.030668 6.685743 6.197545 5.454193 3.886845 36 H 5.949397 5.255743 2.905597 2.193081 2.667393 37 H 9.666004 7.921912 6.570490 5.683202 6.795846 38 H 11.479863 9.854648 8.181401 7.345153 8.375089 39 H 13.639128 12.127606 10.253992 9.444004 10.360523 40 H 12.455074 11.509505 9.161649 8.420356 8.929412 41 H 10.015154 9.052819 6.731900 5.939051 6.489720 42 H 3.737291 3.333453 1.088248 2.173989 2.829996 43 H 4.104005 2.773219 1.093285 2.149825 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373149 1.375025 0.000000 20 C 2.401265 2.742555 2.392223 1.364450 0.000000 21 C 3.541397 4.677846 4.976986 4.248978 2.985238 22 C 4.478413 5.648298 6.066010 5.453525 4.276334 23 C 6.414836 7.599964 8.195531 7.750009 6.646294 24 C 6.522321 7.602242 7.965684 7.355253 6.286825 25 C 7.824293 8.813571 9.054573 8.386453 7.395048 26 C 8.948079 9.972157 10.306099 9.706593 8.708574 27 C 10.170852 11.131214 11.372729 10.731553 9.789348 28 C 10.405984 11.265338 11.335194 10.603495 9.740476 29 C 9.463362 10.259794 10.215268 9.413784 8.590335 30 C 8.139162 8.994080 9.019265 8.233899 7.342186 31 C 11.764660 12.575378 12.582916 11.833430 11.022370 32 H 4.978370 5.210647 5.469858 5.366281 5.076749 33 H 4.276852 5.418233 6.333566 6.208763 5.230925 34 H 1.083527 2.127498 3.397026 3.848778 3.400526 35 H 3.398665 2.147168 1.088941 2.172927 3.392477 36 H 3.944765 4.863165 4.850815 3.889885 2.679489 37 H 7.269036 8.457574 9.132171 8.759020 7.673575 38 H 8.995141 10.087500 10.560492 10.047047 9.007846 39 H 11.054680 12.038492 12.340226 11.740889 10.788595 40 H 9.878063 10.576884 10.391070 9.527941 8.793545 41 H 7.470046 8.258105 8.169935 7.312029 6.456544 42 H 4.058590 5.018400 5.108663 4.175767 2.920097 43 H 4.451556 5.689585 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534174 2.225481 1.397202 0.000000 25 C 4.808431 3.604203 2.550017 1.471178 0.000000 26 C 6.028874 4.732438 3.020365 2.508477 1.400832 27 C 7.224630 5.987766 4.404460 3.777275 2.421193 28 C 7.416183 6.330052 5.216515 4.266618 2.795669 29 C 6.468181 5.543008 4.965627 3.756591 2.421154 30 C 5.103100 4.158743 3.789455 2.477886 1.401273 31 C 8.795207 7.743760 6.621242 5.696447 4.225517 32 H 6.596526 7.814847 9.873040 10.022684 11.363853 33 H 4.658937 5.297141 6.655068 7.248926 8.694840 34 H 3.871669 4.586701 6.227154 6.565224 7.933202 35 H 6.002444 7.045583 9.117728 8.853364 9.876911 36 H 1.085043 2.090852 4.465920 3.874062 4.926349 37 H 4.846885 3.493077 1.081374 2.233346 2.939562 38 H 6.214329 4.849833 2.716136 2.745961 2.165688 39 H 8.162104 6.879147 5.061069 4.654551 3.405393 40 H 6.947166 6.183501 5.910999 4.625114 3.405616 41 H 4.466823 3.763629 4.059786 2.664936 2.146930 42 H 2.702892 3.910490 6.129679 5.934273 7.125796 43 H 2.781763 3.515341 5.260531 5.426768 6.739631 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507006 13.754059 13.966705 12.958668 11.631237 33 H 9.553096 10.903721 11.457979 10.760070 9.390048 34 H 8.942523 10.221661 10.597881 9.768388 8.423469 35 H 11.123548 12.141599 12.048871 10.912896 9.774442 36 H 6.254803 7.323525 7.309471 6.214293 4.917230 37 H 2.889559 4.222728 5.269761 5.304206 4.313770 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330166 9.478058 9.586080 8.564388 7.279393 43 H 7.750482 8.999283 9.356082 8.542914 7.218636 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876808 4.161834 0.000000 34 H 11.984032 5.188036 3.807675 0.000000 35 H 13.251162 6.130476 7.322915 4.266348 0.000000 36 H 8.625420 6.780937 5.437744 4.511489 5.821573 37 H 6.601998 10.716990 7.270440 6.972099 10.037512 38 H 4.578455 12.512328 9.285197 8.859472 11.408466 39 H 2.670362 14.643632 11.625328 11.037527 13.110064 40 H 2.673952 13.296061 11.386283 10.283975 11.029120 41 H 4.597553 10.875831 8.953671 7.868351 8.912665 42 H 10.907858 4.578280 3.834524 4.521744 6.147316 43 H 10.729764 5.130874 2.770807 4.498156 7.246497 36 37 38 39 40 36 H 0.000000 37 H 5.544320 0.000000 38 H 6.612436 2.219636 0.000000 39 H 8.326375 4.667927 2.453912 0.000000 40 H 6.535491 6.329182 4.958635 4.302111 0.000000 41 H 4.103094 4.794022 4.298844 4.958024 2.482135 42 H 2.680802 7.106741 8.503006 10.412356 8.899916 43 H 3.325794 6.093711 7.711516 9.822766 9.072625 41 42 43 41 H 0.000000 42 H 6.535947 0.000000 43 H 6.700826 1.783491 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): 0.3176245 0.0584395 0.0553716 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 2805.3680022238 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000065 0.000038 -0.000021 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1727 543. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 0.000000512 -0.000000045 -0.000000007 2 9 -0.000000713 -0.000000463 0.000000416 3 9 -0.000000742 0.000000041 -0.000000195 4 8 -0.000000045 -0.000000029 -0.000000086 5 1 0.000000065 -0.000000090 0.000000127 6 7 -0.000000561 0.000000327 -0.000000396 7 7 -0.000000738 0.000000351 -0.000000444 8 7 -0.000000460 0.000000331 -0.000000378 9 7 0.000000264 0.000000068 -0.000000066 10 7 0.000001052 -0.000000172 0.000000329 11 6 -0.000000761 0.000000429 -0.000000409 12 6 -0.000000289 0.000000342 -0.000000387 13 6 -0.000000365 0.000000265 -0.000000358 14 6 -0.000000072 0.000000240 -0.000000190 15 6 -0.000000505 -0.000000071 0.000000075 16 6 -0.000000554 -0.000000183 0.000000072 17 6 -0.000000734 -0.000000382 0.000000191 18 6 -0.000000884 -0.000000206 0.000000340 19 6 -0.000000957 -0.000000589 0.000000075 20 6 -0.000000796 0.000000117 -0.000000131 21 6 -0.000000111 0.000000093 -0.000000250 22 6 0.000000099 0.000000027 0.000000153 23 6 0.000000670 0.000000005 0.000000113 24 6 0.000000539 -0.000000133 0.000000233 25 6 0.000000627 -0.000000044 0.000000130 26 6 0.000000953 -0.000000085 0.000000176 27 6 0.000001016 -0.000000089 0.000000269 28 6 0.000000865 -0.000000134 0.000000218 29 6 0.000000580 -0.000000087 0.000000201 30 6 0.000000463 -0.000000088 0.000000137 31 6 0.000000987 -0.000000171 0.000000228 32 1 -0.000000995 0.000000365 -0.000000454 33 1 -0.000000102 0.000000357 -0.000000314 34 1 -0.000000340 -0.000000227 0.000000194 35 1 -0.000001126 -0.000000545 0.000000358 36 1 -0.000000254 0.000000119 -0.000000083 37 1 0.000000904 -0.000000072 0.000000168 38 1 0.000001078 -0.000000067 0.000000182 39 1 0.000001267 -0.000000105 0.000000250 40 1 0.000000437 -0.000000136 0.000000177 41 1 0.000000257 -0.000000061 0.000000090 42 1 -0.000000425 0.000000370 -0.000000384 43 1 -0.000000104 0.000000427 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000043 Search for a local minimum. Step number 53 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 53 DE= 4.64D-11 DEPred=-1.24D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 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 --- 0.00081 0.00326 0.00437 0.00515 0.00859 Eigenvalues --- 0.01232 0.01498 0.01541 0.01712 0.01798 Eigenvalues --- 0.01828 0.01878 0.01966 0.02033 0.02072 Eigenvalues --- 0.02076 0.02080 0.02137 0.02139 0.02143 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02228 Eigenvalues --- 0.02303 0.02320 0.02384 0.02491 0.02519 Eigenvalues --- 0.02551 0.03495 0.04086 0.04794 0.04888 Eigenvalues --- 0.05526 0.06209 0.06484 0.07272 0.07418 Eigenvalues --- 0.07845 0.08267 0.09477 0.12552 0.12824 Eigenvalues --- 0.15481 0.15652 0.15839 0.15912 0.15966 Eigenvalues --- 0.15989 0.16003 0.16007 0.16023 0.16086 Eigenvalues --- 0.16242 0.16493 0.19085 0.20943 0.22039 Eigenvalues --- 0.22560 0.22946 0.23267 0.23399 0.23675 Eigenvalues --- 0.23883 0.24390 0.24413 0.24881 0.24920 Eigenvalues --- 0.25063 0.25084 0.25324 0.25859 0.26101 Eigenvalues --- 0.27341 0.28441 0.32271 0.33604 0.34276 Eigenvalues --- 0.34394 0.34768 0.34958 0.35236 0.35325 Eigenvalues --- 0.35363 0.35382 0.35454 0.35555 0.35823 Eigenvalues --- 0.35865 0.35943 0.36446 0.36717 0.39678 Eigenvalues --- 0.40276 0.40702 0.41102 0.41858 0.42488 Eigenvalues --- 0.43562 0.43809 0.44626 0.45518 0.45852 Eigenvalues --- 0.46245 0.46626 0.46795 0.47253 0.48946 Eigenvalues --- 0.49198 0.50713 0.51627 0.52436 0.52521 Eigenvalues --- 0.53281 0.54436 0.54768 0.55952 0.56977 Eigenvalues --- 0.60316 0.66318 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.57150902D-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: 0.43383 0.56617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002768 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 -0.00000 0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R13 2.52897 0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 -0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 -0.00000 0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 -0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 0.00000 2.64802 R38 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 -0.00000 0.00000 -0.00000 2.70202 R44 2.61716 0.00000 -0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R46 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 -0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 -0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 -0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 -0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.531718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191726 5.345743 7.723916 2 9 0 -0.335876 7.412548 1.483838 3 9 0 2.977737 10.159950 4.812902 4 8 0 2.744278 5.924449 5.047891 5 1 0 1.795645 5.745322 5.010044 6 7 0 5.130057 6.101391 1.596954 7 7 0 4.904449 8.157175 2.514136 8 7 0 4.749716 7.198057 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118787 9.171740 15.934267 11 6 0 5.130454 7.448870 1.423896 12 6 0 4.882309 5.982320 2.886138 13 6 0 4.434280 7.540907 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029510 8.098635 4.136097 16 6 0 1.210867 7.396434 3.246455 17 6 0 0.444864 8.101603 2.330078 18 6 0 0.410464 9.499376 2.324939 19 6 0 1.256421 10.162280 3.182616 20 6 0 2.068641 9.490685 4.049209 21 6 0 2.590309 7.835849 6.478409 22 6 0 2.218641 7.113598 7.600823 23 6 0 1.744039 5.493611 9.349322 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072023 6.430094 12.141095 27 6 0 0.716528 6.904111 13.393328 28 6 0 0.546416 8.280089 13.593528 29 6 0 0.737109 9.171737 12.529722 30 6 0 1.092048 8.687486 11.281692 31 6 0 0.179509 8.772717 14.884715 32 1 0 5.308383 7.923448 0.468539 33 1 0 4.790155 5.064130 3.447902 34 1 0 1.201959 6.313928 3.200294 35 1 0 -0.324853 10.004662 1.700611 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571482 4.612066 9.951378 38 1 0 1.206237 5.361711 12.008412 39 1 0 0.571511 6.216461 14.219341 40 1 0 0.605314 10.236659 12.687994 41 1 0 1.241805 9.368530 10.451429 42 1 0 4.693419 8.588152 4.956371 43 1 0 5.024709 6.919647 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042657 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444902 4.574402 0.966138 0.000000 6 N 6.836992 5.622130 5.607736 4.199074 4.784797 7 N 6.511898 5.392308 3.606612 4.008905 4.659534 8 N 5.312745 5.457304 3.710160 2.862050 3.642124 9 N 2.599548 7.608018 4.760737 4.200624 4.229332 10 N 9.348079 14.558736 11.586622 11.715597 11.607930 11 C 7.262886 5.466779 4.844534 4.599026 5.184929 12 C 5.572124 5.589405 4.979198 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525171 3.619426 2.367745 2.463604 2.521222 16 C 5.021462 2.345099 3.634915 2.786263 2.485636 17 C 6.303950 1.341817 4.100811 4.172986 3.815611 18 C 7.040916 2.370511 3.635548 5.063719 4.818862 19 C 6.685599 3.603093 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885388 2.392391 2.675423 22 C 1.772339 6.635693 4.198690 2.864931 2.960276 23 C 1.692404 8.359079 6.623885 4.437162 4.346878 24 C 2.558908 8.498970 6.086599 4.896955 4.846848 25 C 3.991258 9.719101 7.085328 6.355387 6.282189 26 C 4.684125 10.794652 8.440734 7.305180 7.200308 27 C 6.061926 11.966704 9.451840 8.643947 8.531514 28 C 6.765336 12.172742 9.302935 9.132773 9.036692 29 C 6.312678 11.236440 8.096066 8.399488 8.331049 30 C 5.003429 9.983104 6.897044 7.016018 6.963113 31 C 8.189640 13.479583 10.544947 10.557166 10.454001 32 H 8.306540 5.757561 5.413626 5.616146 6.140752 33 H 5.011530 5.970662 5.578124 2.736006 3.445490 34 H 4.730770 2.553061 4.532745 2.438044 1.987706 35 H 8.019907 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425814 9.120304 7.691587 5.209797 5.074573 38 H 4.396402 10.832853 8.828176 7.150601 7.033613 39 H 6.750837 12.823689 10.479606 9.429829 9.302238 40 H 7.147016 11.592866 8.225045 9.030033 8.974403 41 H 4.952221 9.313035 5.952545 6.581591 6.560719 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934875 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573567 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633253 12.040081 16 C 4.445002 3.841558 3.550349 5.556355 12.880228 17 C 5.146781 4.463728 4.539430 6.594200 13.657850 18 C 5.860957 4.693954 5.039346 6.832644 13.623555 19 C 5.831826 4.216090 4.589356 6.116189 12.863786 20 C 5.183931 3.489485 3.577875 5.029389 12.088887 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481376 7.987649 6.835193 2.305284 7.769186 24 C 8.882296 8.031638 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379370 2.436602 5.387306 26 C 11.302859 10.504696 9.466723 3.717019 4.829369 27 C 12.620541 11.724575 10.732510 4.857053 3.506603 28 C 13.025908 11.906321 11.031452 5.057775 2.591640 29 C 12.175814 10.895320 10.119530 4.211406 3.510483 30 C 10.806829 9.575263 8.769490 2.826847 4.831882 31 C 14.429432 13.256514 12.412801 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598653 14.031375 34 H 4.248038 4.192471 3.664905 5.766899 13.117376 35 H 6.708377 5.605411 6.057638 7.738239 14.259495 36 H 6.276098 4.755605 4.183011 2.555967 9.718815 37 H 9.202063 8.887578 7.683286 3.342425 7.709903 38 H 11.150873 10.565636 9.441601 4.076593 5.628885 39 H 13.420814 12.631411 11.591403 5.821712 3.485850 40 H 12.672211 11.238959 10.569591 4.849337 3.492372 41 H 10.207567 8.825132 8.124717 2.459590 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000504 43 H 3.981716 3.227254 2.077635 4.588700 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046169 5.541392 4.430598 3.845117 2.401129 20 C 4.520617 4.645223 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837067 5.532013 3.586190 2.569010 3.606992 23 C 8.837603 7.201411 5.657067 4.737060 5.834840 24 C 9.032481 7.622652 5.701280 4.792940 5.749092 25 C 10.393784 9.047217 7.018450 6.159527 7.020459 26 C 11.505092 10.018634 8.138316 7.296593 8.232910 27 C 12.768979 11.340391 9.372324 8.554133 9.425876 28 C 13.030897 11.778281 9.630710 8.835299 9.574732 29 C 12.066861 10.970587 8.710258 7.928057 8.560069 30 C 10.724693 9.600486 7.370382 6.555482 7.230844 31 C 14.403405 13.185920 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683203 6.795840 38 H 11.479883 9.854672 8.181428 7.345158 8.375075 39 H 13.639143 12.127625 10.254014 9.444007 10.360509 40 H 12.455063 11.509495 9.161635 8.420352 8.929413 41 H 10.015141 9.052807 6.731881 5.939047 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373149 1.375025 0.000000 20 C 2.401265 2.742555 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478406 5.648291 6.066002 5.453520 4.276331 23 C 6.414827 7.599952 8.195519 7.750001 6.646290 24 C 6.522311 7.602229 7.965671 7.355244 6.286821 25 C 7.824282 8.813557 9.054557 8.386442 7.395042 26 C 8.948057 9.972128 10.306069 9.706573 8.708564 27 C 10.170831 11.131186 11.372700 10.731533 9.789338 28 C 10.405972 11.265322 11.335176 10.603482 9.740469 29 C 9.463361 10.259792 10.215264 9.413780 8.590332 30 C 8.139162 8.994081 9.019264 8.233897 7.342184 31 C 11.764648 12.575361 12.582898 11.833416 11.022363 32 H 4.978373 5.210650 5.469861 5.366281 5.076747 33 H 4.276859 5.418240 6.333572 6.208767 5.230927 34 H 1.083527 2.127498 3.397026 3.848778 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269027 8.457562 9.132159 8.759012 7.673571 38 H 8.995111 10.087460 10.560453 10.047023 9.007835 39 H 11.054653 12.038455 12.340189 11.740864 10.788583 40 H 9.878069 10.576892 10.391076 9.527943 8.793544 41 H 7.470058 8.258121 8.169949 7.312037 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658939 5.297146 6.655076 7.248934 8.694847 34 H 3.871666 4.586695 6.227144 6.565214 7.933191 35 H 6.002439 7.045574 9.117713 8.853348 9.876892 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214334 4.849837 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947161 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702893 3.910493 6.129685 5.934279 7.125802 43 H 2.781764 3.515347 5.260541 5.426778 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507015 13.754067 13.966705 12.958661 11.631230 33 H 9.553113 10.903736 11.457986 10.760068 9.390046 34 H 8.942500 10.221639 10.597870 9.768387 8.423470 35 H 11.123512 12.141562 12.048848 10.912890 9.774440 36 H 6.254807 7.323527 7.309470 6.214288 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330185 9.478075 9.586084 8.564379 7.279383 43 H 7.750508 8.999307 9.356090 8.542908 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984020 5.188040 3.807684 0.000000 35 H 13.251138 6.130481 7.322922 4.266347 0.000000 36 H 8.625419 6.780935 5.437745 4.511487 5.821569 37 H 6.602001 10.716992 7.270448 6.972089 10.037497 38 H 4.578455 12.512345 9.285223 8.859441 11.408418 39 H 2.670362 14.643645 11.625348 11.037499 13.110017 40 H 2.673952 13.296048 11.386275 10.283981 11.029126 41 H 4.597553 10.875818 8.953660 7.868363 8.912681 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612444 2.219631 0.000000 39 H 8.326379 4.667927 2.453912 0.000000 40 H 6.535484 6.329187 4.958635 4.302111 0.000000 41 H 4.103085 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106746 8.503037 10.412380 8.899897 43 H 3.325794 6.093720 7.711557 9.822798 9.072607 41 42 43 41 H 0.000000 42 H 6.535923 0.000000 43 H 6.700801 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3681166685 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000037 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2345. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2412 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2345. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2079 666. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 0.000000494 -0.000000003 -0.000000020 2 9 -0.000000744 -0.000000482 0.000000388 3 9 -0.000000768 0.000000045 -0.000000219 4 8 0.000000011 0.000000046 -0.000000056 5 1 0.000000015 -0.000000085 0.000000099 6 7 -0.000000540 0.000000364 -0.000000384 7 7 -0.000000725 0.000000363 -0.000000431 8 7 -0.000000439 0.000000328 -0.000000363 9 7 0.000000243 0.000000039 0.000000053 10 7 0.000001056 -0.000000175 0.000000321 11 6 -0.000000777 0.000000376 -0.000000427 12 6 -0.000000331 0.000000339 -0.000000374 13 6 -0.000000297 0.000000313 -0.000000337 14 6 -0.000000216 0.000000044 -0.000000143 15 6 -0.000000530 0.000000027 -0.000000048 16 6 -0.000000521 -0.000000214 0.000000125 17 6 -0.000000738 -0.000000357 0.000000246 18 6 -0.000000922 -0.000000278 0.000000267 19 6 -0.000000930 -0.000000513 0.000000106 20 6 -0.000000729 0.000000062 -0.000000039 21 6 -0.000000080 0.000000077 -0.000000098 22 6 0.000000175 0.000000018 -0.000000007 23 6 0.000000671 -0.000000008 0.000000162 24 6 0.000000515 -0.000000062 0.000000140 25 6 0.000000654 -0.000000058 0.000000133 26 6 0.000000950 -0.000000053 0.000000187 27 6 0.000001062 -0.000000096 0.000000229 28 6 0.000000866 -0.000000118 0.000000209 29 6 0.000000553 -0.000000116 0.000000180 30 6 0.000000449 -0.000000089 0.000000148 31 6 0.000000979 -0.000000166 0.000000238 32 1 -0.000000990 0.000000369 -0.000000460 33 1 -0.000000103 0.000000354 -0.000000332 34 1 -0.000000334 -0.000000231 0.000000168 35 1 -0.000001132 -0.000000516 0.000000322 36 1 -0.000000256 0.000000094 -0.000000084 37 1 0.000000913 -0.000000064 0.000000163 38 1 0.000001100 -0.000000066 0.000000183 39 1 0.000001283 -0.000000108 0.000000264 40 1 0.000000418 -0.000000137 0.000000175 41 1 0.000000232 -0.000000067 0.000000088 42 1 -0.000000444 0.000000380 -0.000000383 43 1 -0.000000095 0.000000422 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000025 Search for a local minimum. Step number 54 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 54 DE= -2.50D-11 DEPred=-1.53D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00327 0.00437 0.00491 0.00849 Eigenvalues --- 0.01233 0.01504 0.01541 0.01713 0.01798 Eigenvalues --- 0.01827 0.01887 0.01949 0.02033 0.02071 Eigenvalues --- 0.02076 0.02093 0.02138 0.02142 0.02152 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02241 Eigenvalues --- 0.02300 0.02320 0.02383 0.02491 0.02519 Eigenvalues --- 0.02550 0.03503 0.04101 0.04779 0.04888 Eigenvalues --- 0.05524 0.06223 0.06468 0.07244 0.07377 Eigenvalues --- 0.07837 0.08263 0.09469 0.12511 0.12787 Eigenvalues --- 0.15428 0.15648 0.15826 0.15908 0.15967 Eigenvalues --- 0.15989 0.16003 0.16007 0.16023 0.16083 Eigenvalues --- 0.16250 0.16493 0.19068 0.20903 0.22036 Eigenvalues --- 0.22563 0.22937 0.23227 0.23399 0.23673 Eigenvalues --- 0.23881 0.24385 0.24418 0.24875 0.24929 Eigenvalues --- 0.25062 0.25083 0.25330 0.25859 0.26099 Eigenvalues --- 0.27331 0.28454 0.32261 0.33617 0.34251 Eigenvalues --- 0.34382 0.34766 0.34958 0.35236 0.35325 Eigenvalues --- 0.35364 0.35383 0.35455 0.35555 0.35822 Eigenvalues --- 0.35867 0.35946 0.36455 0.36715 0.39635 Eigenvalues --- 0.40374 0.40715 0.41065 0.41871 0.42489 Eigenvalues --- 0.43555 0.43825 0.44620 0.45517 0.45840 Eigenvalues --- 0.46245 0.46625 0.46797 0.47247 0.48930 Eigenvalues --- 0.49264 0.50706 0.51635 0.52431 0.52576 Eigenvalues --- 0.53167 0.54440 0.54735 0.55986 0.56963 Eigenvalues --- 0.60310 0.66297 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.10955362D-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= 8.96389926D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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0.00990 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 0.09683 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19457 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06671 0.00000 0.00000 0.00003 0.00003 -3.06669 D80 0.07444 0.00000 0.00000 0.00003 0.00003 0.07447 D81 0.08716 0.00000 0.00000 0.00003 0.00003 0.08719 D82 -3.05487 0.00000 0.00000 0.00003 0.00003 -3.05484 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.805491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191718 5.345744 7.723915 2 9 0 -0.335869 7.412561 1.483827 3 9 0 2.977742 10.159951 4.812903 4 8 0 2.744267 5.924450 5.047890 5 1 0 1.795633 5.745326 5.010043 6 7 0 5.130055 6.101384 1.596957 7 7 0 4.904454 8.157169 2.514141 8 7 0 4.749714 7.198051 3.451815 9 7 0 1.893994 7.714961 8.751448 10 7 0 -0.118781 9.171736 15.934271 11 6 0 5.130458 7.448863 1.423900 12 6 0 4.882302 5.982313 2.886141 13 6 0 4.434276 7.540901 4.813513 14 6 0 2.940643 7.315773 5.143660 15 6 0 2.029510 8.098639 4.136094 16 6 0 1.210868 7.396442 3.246449 17 6 0 0.444871 8.101613 2.330069 18 6 0 0.410476 9.499386 2.324931 19 6 0 1.256432 10.162286 3.182611 20 6 0 2.068646 9.490689 4.049207 21 6 0 2.590303 7.835849 6.478408 22 6 0 2.218635 7.113598 7.600822 23 6 0 1.744034 5.493611 9.349322 24 6 0 1.636484 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072055 6.430096 12.141104 27 6 0 0.716561 6.904112 13.393337 28 6 0 0.546419 8.280087 13.593530 29 6 0 0.737082 9.171734 12.529717 30 6 0 1.092019 8.687483 11.281686 31 6 0 0.179513 8.772715 14.884718 32 1 0 5.308392 7.923441 0.468544 33 1 0 4.790142 5.064123 3.447904 34 1 0 1.201956 6.313935 3.200287 35 1 0 -0.324836 10.004676 1.700599 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571474 4.612066 9.951378 38 1 0 1.206294 5.361715 12.008426 39 1 0 0.571569 6.216464 14.219356 40 1 0 0.605263 10.236654 12.687985 41 1 0 1.241753 9.368526 10.451418 42 1 0 4.693418 8.588145 4.956375 43 1 0 5.024700 6.919639 5.492265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042665 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444904 4.574402 0.966138 0.000000 6 N 6.836990 5.622126 5.607738 4.199074 4.784798 7 N 6.511896 5.392307 3.606614 4.008906 4.659536 8 N 5.312742 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608026 4.760738 4.200624 4.229332 10 N 9.348079 14.558749 11.586624 11.715597 11.607930 11 C 7.262884 5.466776 4.844536 4.599026 5.184931 12 C 5.572120 5.589401 4.979199 3.041003 3.754284 13 C 4.279979 5.818725 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021467 2.345099 3.634915 2.786263 2.485638 17 C 6.303956 1.341817 4.100811 4.172986 3.815613 18 C 7.040923 2.370511 3.635548 5.063719 4.818864 19 C 6.685603 3.603092 2.370815 4.863350 4.810382 20 C 5.540686 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804094 2.885388 2.392391 2.675422 22 C 1.772339 6.635699 4.198690 2.864930 2.960276 23 C 1.692405 8.359090 6.623886 4.437162 4.346880 24 C 2.558908 8.498981 6.086599 4.896955 4.846849 25 C 3.991258 9.719113 7.085329 6.355387 6.282189 26 C 4.684125 10.794677 8.440734 7.305180 7.200313 27 C 6.061926 11.966728 9.451840 8.643947 8.531519 28 C 6.765336 12.172755 9.302937 9.132773 9.036692 29 C 6.312678 11.236441 8.096070 8.399487 8.331045 30 C 5.003429 9.983103 6.897048 7.016017 6.963108 31 C 8.189639 13.479596 10.544949 10.557166 10.454001 32 H 8.306539 5.757558 5.413628 5.616147 6.140754 33 H 5.011525 5.970657 5.578125 2.736004 3.445489 34 H 4.730775 2.553061 4.532745 2.438044 1.987708 35 H 8.019914 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098301 2.218004 3.374497 3.640193 37 H 2.425814 9.120315 7.691588 5.209797 5.074575 38 H 4.396402 10.832886 8.828173 7.150601 7.033623 39 H 6.750837 12.823720 10.479605 9.429830 9.302245 40 H 7.147015 11.592859 8.225050 9.030033 8.974397 41 H 4.952220 9.313022 5.952551 6.581590 6.560711 42 H 4.942767 6.223690 2.331245 3.301944 4.059760 43 H 3.934869 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573564 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333072 13 C 3.592012 2.426513 1.439191 4.689420 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633257 12.040086 16 C 4.444999 3.841557 3.550347 5.556360 12.880236 17 C 5.146777 4.463726 4.539428 6.594207 13.657862 18 C 5.860954 4.693952 5.039345 6.832652 13.623568 19 C 5.831824 4.216090 4.589355 6.116195 12.863796 20 C 5.183931 3.489486 3.577875 5.029392 12.088892 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481373 7.987647 6.835190 2.305284 7.769186 24 C 8.882294 8.031636 7.017596 1.342297 6.858233 25 C 10.303777 9.337187 8.379367 2.436602 5.387306 26 C 11.302851 10.504689 9.466714 3.717019 4.829369 27 C 12.620534 11.724569 10.732502 4.857053 3.506603 28 C 13.025906 11.906320 11.031450 5.057775 2.591640 29 C 12.175816 10.895325 10.119533 4.211407 3.510483 30 C 10.806832 9.575268 8.769494 2.826848 4.831882 31 C 14.429430 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437797 33 H 2.148827 3.232942 2.134314 6.598651 14.031371 34 H 4.248035 4.192469 3.664903 5.766904 13.117383 35 H 6.708373 5.605409 6.057636 7.738248 14.259511 36 H 6.276099 4.755607 4.183012 2.555968 9.718816 37 H 9.202059 8.887575 7.683283 3.342425 7.709901 38 H 11.150860 10.565623 9.441586 4.076591 5.628885 39 H 13.420804 12.631401 11.591391 5.821711 3.485850 40 H 12.672217 11.238968 10.569598 4.849338 3.492372 41 H 10.207575 8.825142 8.124727 2.459592 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588696 11.855920 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948883 4.732573 3.842228 2.402669 18 C 5.224436 5.716816 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430597 3.845116 2.401129 20 C 4.520618 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837067 5.532011 3.586188 2.569010 3.606995 23 C 8.837601 7.201407 5.657063 4.737060 5.834845 24 C 9.032480 7.622649 5.701276 4.792940 5.749097 25 C 10.393783 9.047213 7.018447 6.159527 7.020464 26 C 11.505085 10.018624 8.138305 7.296592 8.232918 27 C 12.768973 11.340383 9.372315 8.554132 9.425884 28 C 13.030896 11.778278 9.630708 8.835299 9.574737 29 C 12.066864 10.970589 8.710262 7.928058 8.560071 30 C 10.724697 9.600488 7.370386 6.555483 7.230845 31 C 14.403404 13.185917 11.002251 10.229111 10.927478 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815211 2.793458 2.178474 35 H 6.030670 6.685746 6.197545 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666005 7.921914 6.570492 5.683203 6.795845 38 H 11.479871 9.854657 8.181411 7.345156 8.375085 39 H 13.639134 12.127614 10.254000 9.444006 10.360519 40 H 12.455070 11.509501 9.161644 8.420355 8.929413 41 H 10.015149 9.052815 6.731893 5.939050 6.489722 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677845 4.976985 4.248977 2.985237 22 C 4.478411 5.648296 6.066008 5.453524 4.276333 23 C 6.414834 7.599961 8.195528 7.750007 6.646294 24 C 6.522318 7.602238 7.965681 7.355251 6.286825 25 C 7.824289 8.813567 9.054569 8.386450 7.395047 26 C 8.948072 9.972148 10.306089 9.706587 8.708572 27 C 10.170845 11.131205 11.372720 10.731547 9.789346 28 C 10.405980 11.265333 11.335189 10.603492 9.740474 29 C 9.463362 10.259794 10.215268 9.413783 8.590335 30 C 8.139162 8.994081 9.019266 8.233900 7.342186 31 C 11.764656 12.575373 12.582911 11.833426 11.022368 32 H 4.978372 5.210649 5.469859 5.366280 5.076748 33 H 4.276856 5.418236 6.333569 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863164 4.850814 3.889884 2.679489 37 H 7.269034 8.457572 9.132169 8.759018 7.673575 38 H 8.995131 10.087487 10.560479 10.047040 9.007843 39 H 11.054671 12.038479 12.340214 11.740882 10.788592 40 H 9.878065 10.576887 10.391073 9.527942 8.793545 41 H 7.470051 8.258111 8.169941 7.312033 6.456546 42 H 4.058591 5.018401 5.108664 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965627 3.756591 2.421154 30 C 5.103099 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873041 10.022685 11.363854 33 H 4.658938 5.297143 6.655071 7.248929 8.694843 34 H 3.871667 4.586699 6.227151 6.565220 7.933197 35 H 6.002442 7.045580 9.117724 8.853359 9.876905 36 H 1.085043 2.090852 4.465921 3.874062 4.926350 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214331 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879147 5.061070 4.654551 3.405393 40 H 6.947164 6.183500 5.911000 4.625114 3.405616 41 H 4.466821 3.763628 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129681 5.934275 7.125798 43 H 2.781763 3.515343 5.260534 5.426771 6.739634 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507009 13.754062 13.966705 12.958665 11.631234 33 H 9.553103 10.903727 11.457981 10.760069 9.390048 34 H 8.942515 10.221653 10.597877 9.768387 8.423469 35 H 11.123536 12.141587 12.048863 10.912894 9.774442 36 H 6.254805 7.323526 7.309471 6.214291 4.917229 37 H 2.889559 4.222729 5.269762 5.304208 4.313771 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330173 9.478064 9.586081 8.564385 7.279389 43 H 7.750491 8.999291 9.356085 8.542911 7.218632 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876811 4.161835 0.000000 34 H 11.984027 5.188038 3.807680 0.000000 35 H 13.251154 6.130478 7.322919 4.266348 0.000000 36 H 8.625420 6.780937 5.437745 4.511487 5.821571 37 H 6.602000 10.716991 7.270443 6.972096 10.037509 38 H 4.578455 12.512335 9.285206 8.859461 11.408450 39 H 2.670362 14.643637 11.625335 11.037517 13.110048 40 H 2.673952 13.296056 11.386280 10.283976 11.029122 41 H 4.597553 10.875826 8.953667 7.868355 8.912672 42 H 10.907859 4.578281 3.834523 4.521745 6.147317 43 H 10.729767 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612440 2.219635 0.000000 39 H 8.326376 4.667927 2.453912 0.000000 40 H 6.535488 6.329184 4.958635 4.302111 0.000000 41 H 4.103091 4.794024 4.298844 4.958024 2.482135 42 H 2.680803 7.106742 8.503017 10.412364 8.899909 43 H 3.325795 6.093713 7.711530 9.822777 9.072618 41 42 43 41 H 0.000000 42 H 6.535938 0.000000 43 H 6.700816 1.783491 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): 0.3176243 0.0584395 0.0553716 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 2805.3679662814 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000023 0.000014 -0.000008 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3265 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000476 0.000000011 0.000000054 2 9 -0.000000753 -0.000000504 0.000000373 3 9 -0.000000665 0.000000106 -0.000000127 4 8 -0.000000030 0.000000065 -0.000000058 5 1 0.000000023 -0.000000114 0.000000097 6 7 -0.000000541 0.000000358 -0.000000428 7 7 -0.000000735 0.000000338 -0.000000402 8 7 -0.000000451 0.000000351 -0.000000381 9 7 0.000000254 0.000000031 -0.000000006 10 7 0.000001061 -0.000000183 0.000000297 11 6 -0.000000769 0.000000364 -0.000000420 12 6 -0.000000313 0.000000372 -0.000000360 13 6 -0.000000329 0.000000305 -0.000000324 14 6 -0.000000147 0.000000151 -0.000000160 15 6 -0.000000468 -0.000000159 0.000000077 16 6 -0.000000501 -0.000000229 0.000000131 17 6 -0.000000743 -0.000000366 0.000000222 18 6 -0.000000956 -0.000000307 0.000000246 19 6 -0.000000980 -0.000000275 0.000000045 20 6 -0.000000778 -0.000000045 -0.000000076 21 6 -0.000000115 0.000000070 -0.000000107 22 6 0.000000151 -0.000000001 0.000000075 23 6 0.000000696 -0.000000025 0.000000073 24 6 0.000000545 -0.000000057 0.000000101 25 6 0.000000638 -0.000000046 0.000000138 26 6 0.000000946 -0.000000091 0.000000181 27 6 0.000001030 -0.000000089 0.000000246 28 6 0.000000861 -0.000000134 0.000000231 29 6 0.000000576 -0.000000102 0.000000195 30 6 0.000000471 -0.000000077 0.000000121 31 6 0.000000976 -0.000000160 0.000000258 32 1 -0.000000994 0.000000369 -0.000000462 33 1 -0.000000101 0.000000347 -0.000000324 34 1 -0.000000341 -0.000000222 0.000000177 35 1 -0.000001143 -0.000000520 0.000000329 36 1 -0.000000256 0.000000075 -0.000000090 37 1 0.000000914 -0.000000032 0.000000142 38 1 0.000001087 -0.000000051 0.000000180 39 1 0.000001276 -0.000000106 0.000000250 40 1 0.000000427 -0.000000131 0.000000173 41 1 0.000000241 -0.000000075 0.000000100 42 1 -0.000000439 0.000000355 -0.000000391 43 1 -0.000000101 0.000000430 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000017 Search for a local minimum. Step number 55 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 55 DE= -2.68D-11 DEPred=-1.81D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00325 0.00438 0.00508 0.00854 Eigenvalues --- 0.01231 0.01500 0.01541 0.01712 0.01798 Eigenvalues --- 0.01828 0.01879 0.01964 0.02034 0.02072 Eigenvalues --- 0.02076 0.02084 0.02138 0.02141 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02231 Eigenvalues --- 0.02302 0.02321 0.02384 0.02491 0.02519 Eigenvalues --- 0.02551 0.03502 0.04105 0.04789 0.04889 Eigenvalues --- 0.05526 0.06212 0.06481 0.07267 0.07403 Eigenvalues --- 0.07836 0.08268 0.09472 0.12541 0.12801 Eigenvalues --- 0.15458 0.15649 0.15841 0.15909 0.15968 Eigenvalues --- 0.15989 0.16003 0.16007 0.16023 0.16086 Eigenvalues --- 0.16243 0.16479 0.19086 0.20932 0.22038 Eigenvalues --- 0.22558 0.22943 0.23231 0.23395 0.23676 Eigenvalues --- 0.23883 0.24378 0.24426 0.24885 0.24928 Eigenvalues --- 0.25061 0.25085 0.25335 0.25859 0.26100 Eigenvalues --- 0.27331 0.28452 0.32262 0.33623 0.34271 Eigenvalues --- 0.34386 0.34765 0.34959 0.35236 0.35325 Eigenvalues --- 0.35365 0.35384 0.35454 0.35556 0.35826 Eigenvalues --- 0.35869 0.35947 0.36459 0.36731 0.39676 Eigenvalues --- 0.40311 0.40702 0.41078 0.41869 0.42489 Eigenvalues --- 0.43580 0.43826 0.44644 0.45519 0.45845 Eigenvalues --- 0.46219 0.46627 0.46804 0.47267 0.48894 Eigenvalues --- 0.49284 0.50692 0.51641 0.52435 0.52494 Eigenvalues --- 0.53201 0.54435 0.54774 0.56045 0.56980 Eigenvalues --- 0.60316 0.66353 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.64657538D-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= 8.35427340D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004179 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52896 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 -0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 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0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00914 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00001 -0.00001 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00001 -0.00001 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06669 -0.00000 0.00000 -0.00006 -0.00006 -3.06675 D80 0.07447 -0.00000 0.00000 -0.00006 -0.00006 0.07441 D81 0.08719 -0.00000 0.00000 -0.00007 -0.00007 0.08712 D82 -3.05484 -0.00000 0.00000 -0.00006 -0.00006 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00001 0.00001 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.961349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191738 5.345743 7.723918 2 9 0 -0.335881 7.412529 1.483849 3 9 0 2.977729 10.159951 4.812898 4 8 0 2.744291 5.924449 5.047893 5 1 0 1.795659 5.745316 5.010049 6 7 0 5.130061 6.101402 1.596949 7 7 0 4.904444 8.157185 2.514132 8 7 0 4.749718 7.198067 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118791 9.171744 15.934264 11 6 0 5.130449 7.448881 1.423891 12 6 0 4.882316 5.982330 2.886134 13 6 0 4.434284 7.540915 4.813507 14 6 0 2.940654 7.315773 5.143661 15 6 0 2.029509 8.098630 4.136100 16 6 0 1.210867 7.396425 3.246460 17 6 0 0.444858 8.101588 2.330085 18 6 0 0.410450 9.499361 2.324946 19 6 0 1.256407 10.162269 3.182619 20 6 0 2.068633 9.490680 4.049210 21 6 0 2.590314 7.835848 6.478409 22 6 0 2.218647 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071981 6.430091 12.141085 27 6 0 0.716484 6.904109 13.393317 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737149 9.171742 12.529729 30 6 0 1.092088 8.687489 11.281700 31 6 0 0.179505 8.772721 14.884712 32 1 0 5.308373 7.923460 0.468533 33 1 0 4.790169 5.064139 3.447899 34 1 0 1.201964 6.313918 3.200300 35 1 0 -0.324872 10.004643 1.700620 36 1 0 2.608068 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206159 5.361705 12.008395 39 1 0 0.571434 6.216458 14.219323 40 1 0 0.605385 10.236667 12.688009 41 1 0 1.241877 9.368536 10.451444 42 1 0 4.693417 8.588161 4.956368 43 1 0 5.024717 6.919658 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622132 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760738 4.200624 4.229331 10 N 9.348080 14.558725 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844531 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021457 2.345099 3.634915 2.786263 2.485636 17 C 6.303944 1.341817 4.100811 4.172986 3.815611 18 C 7.040911 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198691 2.864931 2.960275 23 C 1.692405 8.359070 6.623886 4.437163 4.346875 24 C 2.558908 8.498961 6.086600 4.896956 4.846846 25 C 3.991258 9.719091 7.085329 6.355388 6.282187 26 C 4.684125 10.794626 8.440737 7.305181 7.200299 27 C 6.061927 11.966679 9.451842 8.643948 8.531507 28 C 6.765337 12.172731 9.302934 9.132774 9.036691 29 C 6.312679 11.236445 8.096063 8.399488 8.331052 30 C 5.003430 9.983111 6.897041 7.016018 6.963117 31 C 8.189641 13.479573 10.544946 10.557167 10.453999 32 H 8.306543 5.757562 5.413622 5.616146 6.140752 33 H 5.011536 5.970663 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019900 2.601186 4.540657 6.105078 5.795760 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425813 9.120294 7.691589 5.209797 5.074570 38 H 4.396403 10.832813 8.828182 7.150603 7.033599 39 H 6.750837 12.823654 10.479609 9.429830 9.302227 40 H 7.147017 11.592883 8.225038 9.030034 8.974411 41 H 4.952221 9.313058 5.952539 6.581591 6.560730 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934882 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573569 14.365311 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301432 2.945982 4.633250 12.040077 16 C 4.445003 3.841559 3.550350 5.556350 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657841 18 C 5.860957 4.693954 5.039347 6.832638 13.623545 19 C 5.831825 4.216089 4.589355 6.116185 12.863777 20 C 5.183930 3.489484 3.577874 5.029386 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303783 9.337190 8.379373 2.436601 5.387307 26 C 11.302869 10.504706 9.466736 3.717021 4.829369 27 C 12.620551 11.724584 10.732521 4.857054 3.506603 28 C 13.025911 11.906322 11.031455 5.057774 2.591640 29 C 12.175810 10.895313 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031380 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605412 6.057639 7.738232 14.259482 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709906 38 H 11.150891 10.565654 9.441622 4.076596 5.628884 39 H 13.420828 12.631424 11.591419 5.821713 3.485850 40 H 12.672202 11.238946 10.569579 4.849335 3.492373 41 H 10.207557 8.825117 8.124703 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588705 11.855930 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716820 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646854 2.501821 1.474710 2.422803 22 C 6.837068 5.532016 3.586193 2.569011 3.606990 23 C 8.837607 7.201417 5.657072 4.737060 5.834837 24 C 9.032484 7.622656 5.701284 4.792940 5.749089 25 C 10.393787 9.047221 7.018454 6.159527 7.020456 26 C 11.505101 10.018646 8.138330 7.296596 8.232902 27 C 12.768987 11.340403 9.372336 8.554135 9.425868 28 C 13.030898 11.778285 9.630713 8.835299 9.574728 29 C 12.066855 10.970583 8.710252 7.928055 8.560069 30 C 10.724687 9.600481 7.370374 6.555480 7.230845 31 C 14.403406 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922669 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685751 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666011 7.921923 6.570500 5.683203 6.795837 38 H 11.479899 9.854692 8.181452 7.345163 8.375064 39 H 13.639155 12.127641 10.254031 9.444010 10.360499 40 H 12.455051 11.509486 9.161622 8.420349 8.929416 41 H 10.015128 9.052795 6.731864 5.939043 6.489730 42 H 3.737292 3.333453 1.088248 2.173989 2.829998 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648287 6.065998 5.453517 4.276329 23 C 6.414821 7.599944 8.195511 7.749995 6.646287 24 C 6.522305 7.602222 7.965663 7.355238 6.286818 25 C 7.824275 8.813549 9.054549 8.386435 7.395038 26 C 8.948041 9.972107 10.306048 9.706559 8.708557 27 C 10.170816 11.131166 11.372679 10.731519 9.789331 28 C 10.405966 11.265313 11.335166 10.603475 9.740464 29 C 9.463363 10.259796 10.215267 9.413780 8.590331 30 C 8.139166 8.994087 9.019269 8.233899 7.342184 31 C 11.764642 12.575352 12.582888 11.833408 11.022358 32 H 4.978373 5.210651 5.469861 5.366280 5.076745 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269021 8.457554 9.132151 8.759006 7.673569 38 H 8.995088 10.087429 10.560423 10.047003 9.007826 39 H 11.054633 12.038426 12.340161 11.740846 10.788574 40 H 9.878078 10.576905 10.391087 9.527949 8.793545 41 H 7.470072 8.258140 8.169967 7.312048 6.456551 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363857 33 H 4.658940 5.297149 6.655082 7.248939 8.694853 34 H 3.871665 4.586692 6.227138 6.565208 7.933185 35 H 6.002437 7.045569 9.117703 8.853338 9.876881 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664936 2.146930 42 H 2.702893 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515351 5.260549 5.426785 6.739648 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507023 13.754074 13.966706 12.958655 11.631224 33 H 9.553127 10.903749 11.457991 10.760066 9.390043 34 H 8.942484 10.221625 10.597864 9.768391 8.423475 35 H 11.123486 12.141536 12.048835 10.912892 9.774444 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330200 9.478088 9.586086 8.564370 7.279373 43 H 7.750530 8.999326 9.356096 8.542900 7.218618 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876820 4.161834 0.000000 34 H 11.984014 5.188041 3.807685 0.000000 35 H 13.251125 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437746 4.511487 5.821569 37 H 6.602004 10.716995 7.270454 6.972083 10.037487 38 H 4.578454 12.512360 9.285245 8.859416 11.408381 39 H 2.670362 14.643656 11.625366 11.037478 13.109982 40 H 2.673952 13.296037 11.386267 10.283991 11.029140 41 H 4.597553 10.875805 8.953650 7.868378 8.912702 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535477 6.329191 4.958635 4.302111 0.000000 41 H 4.103077 4.794031 4.298845 4.958024 2.482135 42 H 2.680801 7.106750 8.503063 10.412399 8.899879 43 H 3.325794 6.093727 7.711592 9.822825 9.072590 41 42 43 41 H 0.000000 42 H 6.535899 0.000000 43 H 6.700777 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682031393 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000056 -0.000033 0.000019 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2693 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2373 1521. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000490 0.000000032 0.000000060 2 9 -0.000000764 -0.000000511 0.000000361 3 9 -0.000000707 0.000000096 -0.000000167 4 8 -0.000000020 0.000000029 -0.000000041 5 1 0.000000053 -0.000000074 0.000000083 6 7 -0.000000528 0.000000358 -0.000000385 7 7 -0.000000731 0.000000344 -0.000000422 8 7 -0.000000435 0.000000325 -0.000000347 9 7 0.000000249 -0.000000056 0.000000081 10 7 0.000001062 -0.000000181 0.000000306 11 6 -0.000000775 0.000000386 -0.000000447 12 6 -0.000000346 0.000000343 -0.000000364 13 6 -0.000000272 0.000000319 -0.000000313 14 6 -0.000000256 0.000000055 -0.000000072 15 6 -0.000000463 -0.000000032 0.000000004 16 6 -0.000000529 -0.000000225 0.000000119 17 6 -0.000000768 -0.000000384 0.000000241 18 6 -0.000000995 -0.000000428 0.000000173 19 6 -0.000000902 -0.000000133 0.000000132 20 6 -0.000000733 -0.000000106 -0.000000020 21 6 -0.000000103 0.000000014 -0.000000010 22 6 0.000000192 0.000000066 -0.000000075 23 6 0.000000670 -0.000000001 0.000000117 24 6 0.000000511 0.000000002 0.000000057 25 6 0.000000670 -0.000000076 0.000000146 26 6 0.000000947 -0.000000059 0.000000157 27 6 0.000001080 -0.000000118 0.000000222 28 6 0.000000870 -0.000000128 0.000000198 29 6 0.000000547 -0.000000106 0.000000146 30 6 0.000000464 -0.000000102 0.000000134 31 6 0.000000958 -0.000000144 0.000000297 32 1 -0.000000987 0.000000375 -0.000000470 33 1 -0.000000104 0.000000357 -0.000000333 34 1 -0.000000334 -0.000000225 0.000000165 35 1 -0.000001155 -0.000000490 0.000000296 36 1 -0.000000249 0.000000057 -0.000000101 37 1 0.000000926 -0.000000023 0.000000139 38 1 0.000001106 -0.000000037 0.000000190 39 1 0.000001288 -0.000000104 0.000000268 40 1 0.000000411 -0.000000136 0.000000177 41 1 0.000000217 -0.000000081 0.000000099 42 1 -0.000000444 0.000000371 -0.000000388 43 1 -0.000000108 0.000000434 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 Search for a local minimum. Step number 56 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 56 DE= 5.91D-12 DEPred=-7.96D-12 R=-7.43D-01 Trust test=-7.43D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00092 0.00325 0.00437 0.00487 0.00848 Eigenvalues --- 0.01233 0.01504 0.01541 0.01713 0.01798 Eigenvalues --- 0.01828 0.01886 0.01953 0.02034 0.02071 Eigenvalues --- 0.02076 0.02091 0.02138 0.02142 0.02150 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02240 Eigenvalues --- 0.02300 0.02321 0.02383 0.02491 0.02519 Eigenvalues --- 0.02551 0.03506 0.04114 0.04777 0.04890 Eigenvalues --- 0.05524 0.06218 0.06472 0.07237 0.07369 Eigenvalues --- 0.07829 0.08264 0.09469 0.12532 0.12782 Eigenvalues --- 0.15402 0.15644 0.15835 0.15905 0.15967 Eigenvalues --- 0.15989 0.16003 0.16007 0.16023 0.16084 Eigenvalues --- 0.16249 0.16478 0.19062 0.20909 0.22036 Eigenvalues --- 0.22561 0.22937 0.23210 0.23397 0.23674 Eigenvalues --- 0.23880 0.24377 0.24428 0.24880 0.24935 Eigenvalues --- 0.25061 0.25084 0.25341 0.25859 0.26100 Eigenvalues --- 0.27339 0.28460 0.32259 0.33635 0.34263 Eigenvalues --- 0.34387 0.34769 0.34957 0.35237 0.35326 Eigenvalues --- 0.35363 0.35382 0.35455 0.35557 0.35826 Eigenvalues --- 0.35873 0.35950 0.36463 0.36730 0.39663 Eigenvalues --- 0.40392 0.40691 0.41079 0.41868 0.42491 Eigenvalues --- 0.43593 0.43834 0.44638 0.45519 0.45836 Eigenvalues --- 0.46228 0.46630 0.46802 0.47289 0.48904 Eigenvalues --- 0.49311 0.50663 0.51632 0.52432 0.52525 Eigenvalues --- 0.53138 0.54453 0.54744 0.56034 0.56971 Eigenvalues --- 0.60311 0.66338 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.76039751D-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= 9.19009208D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004245 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 3.34924 -0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 0.09682 0.00000 0.00000 0.00001 0.00001 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00001 0.00001 -1.96293 D48 1.19456 0.00000 0.00000 0.00001 0.00001 1.19457 D49 2.22133 0.00000 0.00000 0.00001 0.00001 2.22134 D50 -0.90434 0.00000 0.00000 0.00001 0.00001 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00001 -0.00001 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06675 0.00000 0.00000 0.00006 0.00006 -3.06669 D80 0.07441 0.00000 0.00000 0.00006 0.00006 0.07447 D81 0.08712 0.00000 0.00000 0.00007 0.00007 0.08719 D82 -3.05491 0.00000 0.00000 0.00006 0.00006 -3.05484 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.083156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191717 5.345744 7.723915 2 9 0 -0.335867 7.412561 1.483824 3 9 0 2.977740 10.159951 4.812904 4 8 0 2.744266 5.924450 5.047890 5 1 0 1.795632 5.745326 5.010042 6 7 0 5.130055 6.101385 1.596958 7 7 0 4.904455 8.157169 2.514142 8 7 0 4.749713 7.198051 3.451816 9 7 0 1.893994 7.714961 8.751449 10 7 0 -0.118779 9.171736 15.934272 11 6 0 5.130459 7.448863 1.423901 12 6 0 4.882301 5.982313 2.886142 13 6 0 4.434275 7.540901 4.813514 14 6 0 2.940642 7.315773 5.143661 15 6 0 2.029510 8.098639 4.136094 16 6 0 1.210869 7.396441 3.246447 17 6 0 0.444872 8.101613 2.330067 18 6 0 0.410477 9.499386 2.324929 19 6 0 1.256432 10.162286 3.182610 20 6 0 2.068645 9.490689 4.049207 21 6 0 2.590302 7.835849 6.478409 22 6 0 2.218634 7.113598 7.600822 23 6 0 1.744033 5.493611 9.349322 24 6 0 1.636483 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070122 26 6 0 1.072056 6.430096 12.141104 27 6 0 0.716562 6.904112 13.393338 28 6 0 0.546420 8.280087 13.593531 29 6 0 0.737082 9.171734 12.529718 30 6 0 1.092019 8.687483 11.281687 31 6 0 0.179514 8.772714 14.884719 32 1 0 5.308394 7.923441 0.468545 33 1 0 4.790140 5.064123 3.447905 34 1 0 1.201957 6.313935 3.200285 35 1 0 -0.324835 10.004675 1.700596 36 1 0 2.608061 8.912806 6.609430 37 1 0 1.571474 4.612066 9.951378 38 1 0 1.206295 5.361715 12.008426 39 1 0 0.571571 6.216464 14.219357 40 1 0 0.605263 10.236653 12.687985 41 1 0 1.241751 9.368526 10.451418 42 1 0 4.693417 8.588145 4.956376 43 1 0 5.024699 6.919639 5.492266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042666 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771580 4.444904 4.574402 0.966138 0.000000 6 N 6.836989 5.622124 5.607738 4.199074 4.784798 7 N 6.511897 5.392307 3.606615 4.008906 4.659536 8 N 5.312741 5.457301 3.710162 2.862050 3.642125 9 N 2.599549 7.608028 4.760737 4.200623 4.229333 10 N 9.348079 14.558753 11.586623 11.715597 11.607931 11 C 7.262884 5.466775 4.844537 4.599027 5.184931 12 C 5.572120 5.589399 4.979199 3.041003 3.754283 13 C 4.279979 5.818725 2.996818 2.350315 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525175 3.619426 2.367745 2.463604 2.521223 16 C 5.021468 2.345099 3.634915 2.786263 2.485638 17 C 6.303957 1.341817 4.100812 4.172986 3.815613 18 C 7.040924 2.370511 3.635548 5.063719 4.818864 19 C 6.685603 3.603092 2.370816 4.863350 4.810382 20 C 5.540686 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804094 2.885388 2.392391 2.675423 22 C 1.772339 6.635700 4.198690 2.864930 2.960277 23 C 1.692405 8.359092 6.623885 4.437162 4.346881 24 C 2.558908 8.498983 6.086599 4.896955 4.846850 25 C 3.991258 9.719116 7.085328 6.355387 6.282191 26 C 4.684124 10.794680 8.440733 7.305180 7.200314 27 C 6.061926 11.966731 9.451839 8.643947 8.531520 28 C 6.765336 12.172758 9.302936 9.132773 9.036694 29 C 6.312678 11.236444 8.096069 8.399487 8.331046 30 C 5.003429 9.983106 6.897047 7.016017 6.963109 31 C 8.189639 13.479600 10.544949 10.557166 10.454002 32 H 8.306539 5.757557 5.413629 5.616148 6.140755 33 H 5.011525 5.970654 5.578125 2.736004 3.445488 34 H 4.730776 2.553061 4.532745 2.438044 1.987708 35 H 8.019916 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098302 2.218003 3.374497 3.640194 37 H 2.425814 9.120318 7.691588 5.209797 5.074577 38 H 4.396402 10.832889 8.828172 7.150601 7.033624 39 H 6.750836 12.823724 10.479604 9.429830 9.302246 40 H 7.147015 11.592862 8.225049 9.030033 8.974398 41 H 4.952220 9.313024 5.952550 6.581590 6.560711 42 H 4.942767 6.223689 2.331245 3.301944 4.059760 43 H 3.934869 6.711650 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016386 6.939915 6.042221 0.000000 10 N 15.573564 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806899 14.333071 13 C 3.592012 2.426513 1.439191 4.689419 12.126879 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477679 3.301433 2.945981 4.633258 12.040087 16 C 4.444998 3.841557 3.550346 5.556362 12.880238 17 C 5.146775 4.463726 4.539428 6.594209 13.657865 18 C 5.860953 4.693952 5.039344 6.832653 13.623571 19 C 5.831823 4.216090 4.589354 6.116196 12.863798 20 C 5.183930 3.489487 3.577875 5.029393 12.088893 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748876 5.846109 4.860838 1.338271 8.896394 23 C 8.481372 7.987646 6.835189 2.305284 7.769186 24 C 8.882293 8.031635 7.017596 1.342297 6.858233 25 C 10.303776 9.337186 8.379366 2.436602 5.387306 26 C 11.302850 10.504688 9.466713 3.717018 4.829369 27 C 12.620533 11.724568 10.732501 4.857052 3.506603 28 C 13.025905 11.906319 11.031449 5.057775 2.591640 29 C 12.175816 10.895324 10.119532 4.211407 3.510483 30 C 10.806831 9.575267 8.769493 2.826848 4.831882 31 C 14.429429 13.256512 12.412798 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598650 14.031370 34 H 4.248033 4.192469 3.664902 5.766906 13.117385 35 H 6.708370 5.605409 6.057635 7.738250 14.259515 36 H 6.276099 4.755607 4.183012 2.555967 9.718816 37 H 9.202059 8.887575 7.683283 3.342425 7.709901 38 H 11.150859 10.565623 9.441585 4.076591 5.628885 39 H 13.420804 12.631400 11.591390 5.821711 3.485850 40 H 12.672216 11.238968 10.569598 4.849338 3.492372 41 H 10.207574 8.825142 8.124727 2.459592 5.652562 42 H 4.202418 2.488932 2.049203 4.796019 12.000501 43 H 3.981716 3.227253 2.077635 4.588695 11.855918 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262598 1.546163 0.000000 15 C 4.170621 3.765585 2.559857 1.567875 0.000000 16 C 4.322917 3.950822 3.587049 2.568665 1.398115 17 C 4.816840 4.948881 4.732573 3.842228 2.402669 18 C 5.224436 5.716815 5.120515 4.372087 2.804225 19 C 5.046167 5.541389 4.430597 3.845116 2.401129 20 C 4.520618 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646852 2.501820 1.474710 2.422805 22 C 6.837067 5.532011 3.586188 2.569010 3.606996 23 C 8.837601 7.201407 5.657062 4.737060 5.834845 24 C 9.032479 7.622648 5.701276 4.792940 5.749098 25 C 10.393782 9.047212 7.018446 6.159527 7.020465 26 C 11.505084 10.018623 8.138304 7.296592 8.232919 27 C 12.768972 11.340382 9.372314 8.554132 9.425885 28 C 13.030895 11.778277 9.630707 8.835299 9.574738 29 C 12.066864 10.970588 8.710261 7.928058 8.560072 30 C 10.724696 9.600488 7.370386 6.555483 7.230846 31 C 14.403404 13.185916 11.002250 10.229111 10.927479 32 H 1.081476 3.129585 4.448502 5.275625 4.922670 33 H 3.146330 1.080344 2.850607 3.371373 4.159684 34 H 4.458333 3.708584 3.815211 2.793458 2.178474 35 H 6.030669 6.685744 6.197545 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666005 7.921914 6.570491 5.683203 6.795846 38 H 11.479870 9.854656 8.181410 7.345155 8.375086 39 H 13.639133 12.127613 10.253999 9.444006 10.360520 40 H 12.455070 11.509501 9.161643 8.420355 8.929414 41 H 10.015149 9.052814 6.731893 5.939050 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829996 43 H 4.104005 2.773219 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541397 4.677845 4.976986 4.248977 2.985237 22 C 4.478412 5.648297 6.066009 5.453525 4.276334 23 C 6.414835 7.599963 8.195530 7.750008 6.646294 24 C 6.522320 7.602240 7.965683 7.355252 6.286825 25 C 7.824291 8.813569 9.054571 8.386451 7.395047 26 C 8.948074 9.972150 10.306092 9.706589 8.708572 27 C 10.170847 11.131208 11.372723 10.731549 9.789346 28 C 10.405982 11.265336 11.335191 10.603493 9.740475 29 C 9.463364 10.259796 10.215270 9.413785 8.590335 30 C 8.139164 8.994084 9.019268 8.233901 7.342187 31 C 11.764658 12.575376 12.582914 11.833428 11.022369 32 H 4.978371 5.210648 5.469858 5.366280 5.076748 33 H 4.276853 5.418234 6.333567 6.208763 5.230925 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944764 4.863164 4.850815 3.889884 2.679489 37 H 7.269036 8.457573 9.132170 8.759019 7.673576 38 H 8.995133 10.087490 10.560482 10.047041 9.007844 39 H 11.054673 12.038482 12.340217 11.740883 10.788593 40 H 9.878067 10.576890 10.391075 9.527944 8.793546 41 H 7.470052 8.258113 8.169943 7.312034 6.456546 42 H 4.058591 5.018401 5.108664 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534174 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028875 4.732439 3.020365 2.508477 1.400832 27 C 7.224630 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965627 3.756591 2.421154 30 C 5.103099 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596526 7.814847 9.873041 10.022685 11.363854 33 H 4.658938 5.297142 6.655070 7.248928 8.694842 34 H 3.871668 4.586700 6.227153 6.565222 7.933200 35 H 6.002443 7.045582 9.117726 8.853362 9.876908 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214331 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879147 5.061069 4.654551 3.405393 40 H 6.947164 6.183500 5.911000 4.625114 3.405616 41 H 4.466821 3.763628 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129680 5.934274 7.125797 43 H 2.781763 3.515342 5.260533 5.426770 6.739633 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507009 13.754062 13.966705 12.958665 11.631234 33 H 9.553102 10.903726 11.457980 10.760068 9.390047 34 H 8.942517 10.221656 10.597879 9.768389 8.423471 35 H 11.123540 12.141590 12.048867 10.912898 9.774445 36 H 6.254805 7.323526 7.309471 6.214291 4.917229 37 H 2.889559 4.222729 5.269762 5.304207 4.313771 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330171 9.478062 9.586080 8.564384 7.279388 43 H 7.750490 8.999290 9.356083 8.542910 7.218631 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876810 4.161835 0.000000 34 H 11.984030 5.188038 3.807677 0.000000 35 H 13.251158 6.130477 7.322916 4.266348 0.000000 36 H 8.625420 6.780937 5.437745 4.511488 5.821572 37 H 6.602000 10.716991 7.270442 6.972098 10.037511 38 H 4.578455 12.512334 9.285205 8.859463 11.408453 39 H 2.670362 14.643636 11.625334 11.037519 13.110052 40 H 2.673952 13.296056 11.386279 10.283978 11.029126 41 H 4.597553 10.875826 8.953666 7.868357 8.912674 42 H 10.907858 4.578280 3.834524 4.521745 6.147317 43 H 10.729765 5.130875 2.770807 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612439 2.219635 0.000000 39 H 8.326376 4.667927 2.453912 0.000000 40 H 6.535488 6.329184 4.958635 4.302111 0.000000 41 H 4.103091 4.794024 4.298844 4.958024 2.482135 42 H 2.680802 7.106742 8.503016 10.412363 8.899908 43 H 3.325795 6.093712 7.711529 9.822775 9.072617 41 42 43 41 H 0.000000 42 H 6.535937 0.000000 43 H 6.700815 1.783491 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): 0.3176244 0.0584395 0.0553716 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 2805.3679498559 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000056 0.000033 -0.000019 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2149 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.13D-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 0.000000489 -0.000000009 0.000000022 2 9 -0.000000756 -0.000000507 0.000000369 3 9 -0.000000732 0.000000050 -0.000000179 4 8 -0.000000087 -0.000000003 -0.000000080 5 1 0.000000084 -0.000000093 0.000000113 6 7 -0.000000560 0.000000331 -0.000000394 7 7 -0.000000730 0.000000365 -0.000000431 8 7 -0.000000462 0.000000331 -0.000000388 9 7 0.000000258 -0.000000001 -0.000000055 10 7 0.000001051 -0.000000172 0.000000329 11 6 -0.000000765 0.000000395 -0.000000397 12 6 -0.000000289 0.000000342 -0.000000390 13 6 -0.000000333 0.000000312 -0.000000326 14 6 -0.000000139 0.000000182 -0.000000129 15 6 -0.000000484 -0.000000093 0.000000074 16 6 -0.000000493 -0.000000202 0.000000134 17 6 -0.000000744 -0.000000431 0.000000211 18 6 -0.000000965 -0.000000310 0.000000243 19 6 -0.000000919 -0.000000237 0.000000107 20 6 -0.000000730 -0.000000047 -0.000000055 21 6 -0.000000134 0.000000088 -0.000000128 22 6 0.000000143 0.000000060 0.000000071 23 6 0.000000683 0.000000002 0.000000089 24 6 0.000000563 -0.000000070 0.000000172 25 6 0.000000624 -0.000000051 0.000000131 26 6 0.000000955 -0.000000085 0.000000184 27 6 0.000001019 -0.000000057 0.000000260 28 6 0.000000852 -0.000000113 0.000000255 29 6 0.000000575 -0.000000121 0.000000220 30 6 0.000000454 -0.000000073 0.000000147 31 6 0.000001011 -0.000000202 0.000000149 32 1 -0.000000996 0.000000367 -0.000000456 33 1 -0.000000102 0.000000363 -0.000000325 34 1 -0.000000341 -0.000000227 0.000000184 35 1 -0.000001154 -0.000000511 0.000000322 36 1 -0.000000252 0.000000062 -0.000000095 37 1 0.000000909 -0.000000041 0.000000146 38 1 0.000001088 -0.000000050 0.000000184 39 1 0.000001282 -0.000000103 0.000000239 40 1 0.000000428 -0.000000149 0.000000165 41 1 0.000000242 -0.000000075 0.000000100 42 1 -0.000000431 0.000000351 -0.000000395 43 1 -0.000000110 0.000000434 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 Search for a local minimum. Step number 57 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 57 DE= 3.18D-12 DEPred=-9.08D-12 R=-3.50D-01 Trust test=-3.50D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00085 0.00324 0.00439 0.00504 0.00851 Eigenvalues --- 0.01232 0.01501 0.01541 0.01712 0.01798 Eigenvalues --- 0.01829 0.01880 0.01965 0.02034 0.02071 Eigenvalues --- 0.02076 0.02084 0.02138 0.02140 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02232 Eigenvalues --- 0.02302 0.02322 0.02385 0.02491 0.02519 Eigenvalues --- 0.02552 0.03508 0.04118 0.04787 0.04890 Eigenvalues --- 0.05526 0.06212 0.06481 0.07263 0.07386 Eigenvalues --- 0.07824 0.08267 0.09470 0.12549 0.12801 Eigenvalues --- 0.15437 0.15649 0.15840 0.15907 0.15967 Eigenvalues --- 0.15989 0.16003 0.16007 0.16024 0.16087 Eigenvalues --- 0.16244 0.16475 0.19078 0.20934 0.22037 Eigenvalues --- 0.22557 0.22942 0.23214 0.23400 0.23676 Eigenvalues --- 0.23878 0.24382 0.24433 0.24884 0.24930 Eigenvalues --- 0.25062 0.25086 0.25343 0.25859 0.26109 Eigenvalues --- 0.27342 0.28461 0.32259 0.33644 0.34272 Eigenvalues --- 0.34389 0.34771 0.34957 0.35238 0.35326 Eigenvalues --- 0.35366 0.35385 0.35454 0.35558 0.35825 Eigenvalues --- 0.35874 0.35952 0.36467 0.36729 0.39694 Eigenvalues --- 0.40357 0.40748 0.41087 0.41877 0.42491 Eigenvalues --- 0.43622 0.43851 0.44645 0.45518 0.45826 Eigenvalues --- 0.46216 0.46627 0.46803 0.47281 0.48908 Eigenvalues --- 0.49294 0.50637 0.51650 0.52430 0.52463 Eigenvalues --- 0.53216 0.54472 0.54780 0.56072 0.56983 Eigenvalues --- 0.60312 0.66366 1.26785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.81071902D-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= 8.46490133D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003190 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 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0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96293 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06669 -0.00000 0.00000 -0.00005 -0.00005 -3.06673 D80 0.07447 -0.00000 0.00000 -0.00005 -0.00005 0.07442 D81 0.08719 -0.00000 0.00000 -0.00005 -0.00005 0.08714 D82 -3.05484 -0.00000 0.00000 -0.00005 -0.00005 -3.05489 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 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=-4.899285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191733 5.345743 7.723917 2 9 0 -0.335879 7.412537 1.483844 3 9 0 2.977733 10.159951 4.812899 4 8 0 2.744285 5.924449 5.047892 5 1 0 1.795652 5.745319 5.010048 6 7 0 5.130059 6.101397 1.596951 7 7 0 4.904446 8.157181 2.514134 8 7 0 4.749717 7.198063 3.451809 9 7 0 1.894000 7.714960 8.751448 10 7 0 -0.118789 9.171742 15.934266 11 6 0 5.130451 7.448875 1.423893 12 6 0 4.882313 5.982325 2.886136 13 6 0 4.434282 7.540912 4.813509 14 6 0 2.940652 7.315773 5.143661 15 6 0 2.029510 8.098633 4.136098 16 6 0 1.210867 7.396429 3.246458 17 6 0 0.444861 8.101595 2.330081 18 6 0 0.410457 9.499367 2.324942 19 6 0 1.256414 10.162274 3.182617 20 6 0 2.068636 9.490683 4.049209 21 6 0 2.590312 7.835849 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744044 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071999 6.430093 12.141090 27 6 0 0.716503 6.904110 13.393322 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737132 9.171740 12.529726 30 6 0 1.092070 8.687488 11.281696 31 6 0 0.179507 8.772719 14.884713 32 1 0 5.308377 7.923454 0.468536 33 1 0 4.790163 5.064135 3.447901 34 1 0 1.201961 6.313923 3.200298 35 1 0 -0.324863 10.004652 1.700615 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571490 4.612065 9.951379 38 1 0 1.206193 5.361708 12.008403 39 1 0 0.571468 6.216459 14.219331 40 1 0 0.605354 10.236663 12.688002 41 1 0 1.241845 9.368533 10.451437 42 1 0 4.693418 8.588157 4.956369 43 1 0 5.024713 6.919653 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042654 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771575 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784798 7 N 6.511900 5.392309 3.606610 4.008905 4.659535 8 N 5.312747 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608015 4.760738 4.200624 4.229330 10 N 9.348080 14.558730 11.586621 11.715598 11.607928 11 C 7.262888 5.466780 4.844532 4.599025 5.184929 12 C 5.572126 5.589406 4.979197 3.041004 3.754284 13 C 4.279985 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815612 18 C 7.040914 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675422 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359074 6.623886 4.437163 4.346876 24 C 2.558908 8.498966 6.086600 4.896956 4.846846 25 C 3.991258 9.719096 7.085329 6.355388 6.282187 26 C 4.684125 10.794638 8.440737 7.305181 7.200302 27 C 6.061927 11.966690 9.451842 8.643948 8.531509 28 C 6.765337 12.172736 9.302935 9.132773 9.036691 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983108 6.897043 7.016018 6.963114 31 C 8.189640 13.479578 10.544947 10.557167 10.453999 32 H 8.306541 5.757561 5.413623 5.616146 6.140752 33 H 5.011533 5.970663 5.578123 2.736006 3.445491 34 H 4.730767 2.553061 4.532745 2.438044 1.987706 35 H 8.019904 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218005 3.374497 3.640194 37 H 2.425814 9.120299 7.691588 5.209797 5.074571 38 H 4.396403 10.832831 8.828180 7.150602 7.033605 39 H 6.750837 12.823670 10.479608 9.429830 9.302231 40 H 7.147016 11.592876 8.225042 9.030033 8.974407 41 H 4.952221 9.313048 5.952542 6.581591 6.560725 42 H 4.942772 6.223692 2.331243 3.301944 4.059760 43 H 3.934878 6.711652 3.892452 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633252 12.040079 16 C 4.445003 3.841558 3.550349 5.556352 12.880225 17 C 5.146781 4.463728 4.539431 6.594198 13.657845 18 C 5.860957 4.693954 5.039347 6.832641 13.623550 19 C 5.831825 4.216089 4.589355 6.116187 12.863782 20 C 5.183930 3.489484 3.577875 5.029388 12.088884 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337190 8.379372 2.436601 5.387306 26 C 11.302864 10.504702 9.466730 3.717020 4.829369 27 C 12.620546 11.724580 10.732516 4.857053 3.506603 28 C 13.025910 11.906321 11.031453 5.057774 2.591640 29 C 12.175811 10.895317 10.119526 4.211405 3.510483 30 C 10.806827 9.575259 8.769487 2.826846 4.831882 31 C 14.429433 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248040 4.192471 3.664906 5.766896 13.117372 35 H 6.708377 5.605412 6.057639 7.738235 14.259488 36 H 6.276098 4.755605 4.183011 2.555968 9.718814 37 H 9.202065 8.887579 7.683288 3.342425 7.709905 38 H 11.150883 10.565646 9.441613 4.076595 5.628884 39 H 13.420822 12.631419 11.591412 5.821712 3.485850 40 H 12.672206 11.238952 10.569584 4.849336 3.492372 41 H 10.207561 8.825124 8.124709 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000505 43 H 3.981716 3.227254 2.077635 4.588703 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586192 2.569010 3.606991 23 C 8.837605 7.201414 5.657070 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749091 25 C 10.393786 9.047219 7.018452 6.159527 7.020457 26 C 11.505097 10.018640 8.138323 7.296595 8.232906 27 C 12.768983 11.340397 9.372331 8.554134 9.425872 28 C 13.030898 11.778283 9.630712 8.835299 9.574730 29 C 12.066857 10.970585 8.710254 7.928056 8.560069 30 C 10.724690 9.600483 7.370378 6.555481 7.230844 31 C 14.403405 13.185922 11.002255 10.229111 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793458 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666009 7.921921 6.570497 5.683203 6.795839 38 H 11.479892 9.854683 8.181442 7.345161 8.375069 39 H 13.639150 12.127634 10.254023 9.444009 10.360504 40 H 12.455056 11.509490 9.161628 8.420350 8.929415 41 H 10.015134 9.052800 6.731871 5.939045 6.489728 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066000 5.453518 4.276330 23 C 6.414824 7.599948 8.195515 7.749998 6.646289 24 C 6.522308 7.602226 7.965667 7.355241 6.286820 25 C 7.824278 8.813553 9.054553 8.386439 7.395040 26 C 8.948048 9.972116 10.306058 9.706566 8.708561 27 C 10.170823 11.131175 11.372689 10.731526 9.789335 28 C 10.405969 11.265317 11.335172 10.603479 9.740467 29 C 9.463362 10.259795 10.215266 9.413781 8.590332 30 C 8.139165 8.994085 9.019267 8.233899 7.342185 31 C 11.764645 12.575357 12.582893 11.833412 11.022360 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269024 8.457558 9.132155 8.759009 7.673570 38 H 8.995098 10.087443 10.560437 10.047012 9.007830 39 H 11.054642 12.038439 12.340174 11.740854 10.788579 40 H 9.878074 10.576900 10.391083 9.527947 8.793545 41 H 7.470066 8.258132 8.169960 7.312044 6.456550 42 H 4.058593 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732441 3.020365 2.508477 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468177 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655079 7.248936 8.694850 34 H 3.871665 4.586693 6.227140 6.565211 7.933187 35 H 6.002438 7.045571 9.117708 8.853343 9.876886 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716134 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911003 4.625114 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129688 5.934281 7.125804 43 H 2.781765 3.515349 5.260545 5.426781 6.739644 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507020 13.754071 13.966706 12.958658 11.631227 33 H 9.553121 10.903743 11.457988 10.760066 9.390044 34 H 8.942491 10.221631 10.597866 9.768389 8.423473 35 H 11.123498 12.141548 12.048841 10.912892 9.774443 36 H 6.254809 7.323528 7.309470 6.214286 4.917224 37 H 2.889558 4.222729 5.269766 5.304212 4.313776 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330193 9.478082 9.586085 8.564374 7.279377 43 H 7.750520 8.999317 9.356093 8.542903 7.218622 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876817 4.161834 0.000000 34 H 11.984017 5.188041 3.807685 0.000000 35 H 13.251131 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511486 5.821569 37 H 6.602003 10.716993 7.270451 6.972085 10.037492 38 H 4.578454 12.512353 9.285235 8.859427 11.408398 39 H 2.670361 14.643651 11.625358 11.037487 13.109998 40 H 2.673952 13.296042 11.386270 10.283986 11.029135 41 H 4.597553 10.875811 8.953654 7.868371 8.912694 42 H 10.907863 4.578281 3.834523 4.521747 6.147319 43 H 10.729775 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535480 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503052 10.412391 8.899887 43 H 3.325794 6.093724 7.711577 9.822813 9.072597 41 42 43 41 H 0.000000 42 H 6.535910 0.000000 43 H 6.700787 1.783491 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): 0.3176240 0.0584395 0.0553717 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 2805.3681674054 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000042 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2328 1562. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2835 1367. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.28D-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 0.000000483 0.000000029 0.000000060 2 9 -0.000000758 -0.000000501 0.000000371 3 9 -0.000000687 0.000000115 -0.000000154 4 8 0.000000020 0.000000072 -0.000000031 5 1 -0.000000000 -0.000000100 0.000000079 6 7 -0.000000520 0.000000377 -0.000000412 7 7 -0.000000736 0.000000315 -0.000000406 8 7 -0.000000431 0.000000348 -0.000000336 9 7 0.000000260 0.000000013 0.000000046 10 7 0.000001064 -0.000000184 0.000000298 11 6 -0.000000775 0.000000367 -0.000000456 12 6 -0.000000352 0.000000370 -0.000000357 13 6 -0.000000286 0.000000312 -0.000000324 14 6 -0.000000231 0.000000096 -0.000000099 15 6 -0.000000487 -0.000000081 -0.000000018 16 6 -0.000000508 -0.000000227 0.000000145 17 6 -0.000000756 -0.000000324 0.000000243 18 6 -0.000000965 -0.000000386 0.000000215 19 6 -0.000000975 -0.000000238 0.000000054 20 6 -0.000000752 -0.000000091 -0.000000027 21 6 -0.000000088 0.000000018 -0.000000047 22 6 0.000000185 0.000000025 -0.000000028 23 6 0.000000683 -0.000000052 0.000000098 24 6 0.000000500 -0.000000014 0.000000056 25 6 0.000000669 -0.000000055 0.000000147 26 6 0.000000933 -0.000000084 0.000000208 27 6 0.000001063 -0.000000054 0.000000238 28 6 0.000000857 -0.000000117 0.000000249 29 6 0.000000542 -0.000000142 0.000000205 30 6 0.000000466 -0.000000060 0.000000134 31 6 0.000000980 -0.000000174 0.000000217 32 1 -0.000000987 0.000000372 -0.000000468 33 1 -0.000000103 0.000000343 -0.000000329 34 1 -0.000000336 -0.000000218 0.000000158 35 1 -0.000001131 -0.000000507 0.000000317 36 1 -0.000000253 0.000000066 -0.000000094 37 1 0.000000921 -0.000000040 0.000000154 38 1 0.000001105 -0.000000055 0.000000179 39 1 0.000001288 -0.000000107 0.000000252 40 1 0.000000418 -0.000000137 0.000000166 41 1 0.000000225 -0.000000079 0.000000088 42 1 -0.000000446 0.000000364 -0.000000384 43 1 -0.000000097 0.000000427 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 58 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 58 DE= -2.82D-11 DEPred=-4.90D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00324 0.00439 0.00491 0.00846 Eigenvalues --- 0.01231 0.01503 0.01541 0.01712 0.01798 Eigenvalues --- 0.01828 0.01884 0.01957 0.02034 0.02071 Eigenvalues --- 0.02076 0.02089 0.02138 0.02141 0.02148 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02238 Eigenvalues --- 0.02301 0.02322 0.02384 0.02491 0.02520 Eigenvalues --- 0.02551 0.03511 0.04131 0.04783 0.04891 Eigenvalues --- 0.05525 0.06222 0.06473 0.07250 0.07371 Eigenvalues --- 0.07819 0.08265 0.09468 0.12532 0.12781 Eigenvalues --- 0.15405 0.15646 0.15836 0.15903 0.15969 Eigenvalues --- 0.15989 0.16003 0.16007 0.16024 0.16086 Eigenvalues --- 0.16249 0.16475 0.19068 0.20928 0.22035 Eigenvalues --- 0.22560 0.22937 0.23196 0.23394 0.23674 Eigenvalues --- 0.23881 0.24376 0.24439 0.24883 0.24940 Eigenvalues --- 0.25062 0.25085 0.25352 0.25859 0.26108 Eigenvalues --- 0.27354 0.28473 0.32258 0.33654 0.34263 Eigenvalues --- 0.34388 0.34775 0.34958 0.35238 0.35325 Eigenvalues --- 0.35365 0.35386 0.35454 0.35558 0.35829 Eigenvalues --- 0.35875 0.35955 0.36470 0.36726 0.39704 Eigenvalues --- 0.40416 0.40744 0.41066 0.41888 0.42492 Eigenvalues --- 0.43622 0.43837 0.44644 0.45519 0.45838 Eigenvalues --- 0.46225 0.46623 0.46803 0.47275 0.48921 Eigenvalues --- 0.49312 0.50618 0.51640 0.52436 0.52533 Eigenvalues --- 0.53174 0.54459 0.54778 0.56077 0.56982 Eigenvalues --- 0.60309 0.66353 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.00927440D-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= 8.96111961D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002282 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09683 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19457 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06673 0.00000 0.00000 0.00003 0.00003 -3.06670 D80 0.07442 0.00000 0.00000 0.00003 0.00003 0.07446 D81 0.08714 0.00000 0.00000 0.00004 0.00004 0.08717 D82 -3.05489 0.00000 0.00000 0.00003 0.00003 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.614919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191722 5.345743 7.723916 2 9 0 -0.335871 7.412555 1.483830 3 9 0 2.977739 10.159951 4.812903 4 8 0 2.744271 5.924450 5.047890 5 1 0 1.795638 5.745324 5.010044 6 7 0 5.130056 6.101388 1.596956 7 7 0 4.904453 8.157172 2.514140 8 7 0 4.749715 7.198054 3.451814 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118783 9.171738 15.934270 11 6 0 5.130457 7.448867 1.423899 12 6 0 4.882305 5.982317 2.886140 13 6 0 4.434277 7.540904 4.813512 14 6 0 2.940645 7.315772 5.143661 15 6 0 2.029510 8.098637 4.136095 16 6 0 1.210868 7.396438 3.246451 17 6 0 0.444868 8.101608 2.330072 18 6 0 0.410471 9.499381 2.324934 19 6 0 1.256427 10.162282 3.182612 20 6 0 2.068643 9.490687 4.049208 21 6 0 2.590305 7.835849 6.478409 22 6 0 2.218637 7.113598 7.600822 23 6 0 1.744036 5.493610 9.349322 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072040 6.430095 12.141100 27 6 0 0.716545 6.904111 13.393333 28 6 0 0.546418 8.280088 13.593529 29 6 0 0.737095 9.171735 12.529720 30 6 0 1.092033 8.687484 11.281689 31 6 0 0.179512 8.772716 14.884716 32 1 0 5.308389 7.923445 0.468542 33 1 0 4.790147 5.064127 3.447903 34 1 0 1.201958 6.313932 3.200289 35 1 0 -0.324843 10.004669 1.700603 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571479 4.612065 9.951378 38 1 0 1.206266 5.361713 12.008420 39 1 0 0.571542 6.216463 14.219350 40 1 0 0.605288 10.236656 12.687989 41 1 0 1.241778 9.368528 10.451423 42 1 0 4.693418 8.588148 4.956374 43 1 0 5.024703 6.919642 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444904 4.574402 0.966138 0.000000 6 N 6.836991 5.622127 5.607737 4.199074 4.784798 7 N 6.511898 5.392308 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608024 4.760737 4.200624 4.229332 10 N 9.348079 14.558745 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184931 12 C 5.572122 5.589401 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485638 17 C 6.303954 1.341817 4.100811 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818864 19 C 6.685601 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960276 23 C 1.692405 8.359086 6.623885 4.437162 4.346880 24 C 2.558908 8.498978 6.086599 4.896956 4.846849 25 C 3.991258 9.719109 7.085329 6.355388 6.282189 26 C 4.684125 10.794667 8.440734 7.305181 7.200311 27 C 6.061926 11.966719 9.451840 8.643948 8.531517 28 C 6.765336 12.172751 9.302936 9.132773 9.036692 29 C 6.312678 11.236443 8.096068 8.399488 8.331047 30 C 5.003429 9.983105 6.897046 7.016017 6.963110 31 C 8.189640 13.479592 10.544948 10.557166 10.454001 32 H 8.306540 5.757559 5.413627 5.616147 6.140754 33 H 5.011527 5.970657 5.578124 2.736005 3.445489 34 H 4.730774 2.553061 4.532745 2.438044 1.987708 35 H 8.019912 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120312 7.691588 5.209798 5.074575 38 H 4.396402 10.832872 8.828175 7.150602 7.033618 39 H 6.750837 12.823708 10.479605 9.429830 9.302242 40 H 7.147015 11.592864 8.225047 9.030033 8.974400 41 H 4.952220 9.313030 5.952548 6.581590 6.560715 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934871 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040084 16 C 4.445000 3.841558 3.550347 5.556359 12.880233 17 C 5.146778 4.463727 4.539429 6.594205 13.657858 18 C 5.860954 4.693953 5.039345 6.832649 13.623564 19 C 5.831824 4.216090 4.589355 6.116193 12.863792 20 C 5.183930 3.489486 3.577875 5.029391 12.088890 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896393 23 C 8.481374 7.987648 6.835191 2.305284 7.769186 24 C 8.882295 8.031637 7.017597 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302855 10.504692 9.466718 3.717019 4.829368 27 C 12.620538 11.724572 10.732505 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664903 5.766902 13.117380 35 H 6.708373 5.605410 6.057637 7.738245 14.259506 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887577 7.683285 3.342425 7.709902 38 H 11.150867 10.565630 9.441593 4.076592 5.628885 39 H 13.420809 12.631406 11.591397 5.821711 3.485850 40 H 12.672214 11.238963 10.569594 4.849338 3.492372 41 H 10.207571 8.825137 8.124722 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588698 11.855921 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765586 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201409 5.657065 4.737060 5.834844 24 C 9.032481 7.622650 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018448 6.159527 7.020462 26 C 11.505088 10.018629 8.138310 7.296593 8.232915 27 C 12.768976 11.340387 9.372319 8.554133 9.425881 28 C 13.030896 11.778279 9.630708 8.835299 9.574735 29 C 12.066862 10.970588 8.710260 7.928057 8.560070 30 C 10.724695 9.600487 7.370384 6.555483 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815212 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921916 6.570493 5.683203 6.795844 38 H 11.479877 9.854664 8.181419 7.345157 8.375081 39 H 13.639138 12.127619 10.254006 9.444007 10.360515 40 H 12.455066 11.509498 9.161639 8.420353 8.929414 41 H 10.015145 9.052811 6.731887 5.939048 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976984 4.248976 2.985237 22 C 4.478410 5.648295 6.066006 5.453523 4.276332 23 C 6.414832 7.599958 8.195525 7.750005 6.646293 24 C 6.522316 7.602235 7.965678 7.355248 6.286823 25 C 7.824287 8.813564 9.054565 8.386447 7.395045 26 C 8.948066 9.972140 10.306081 9.706582 8.708569 27 C 10.170839 11.131198 11.372712 10.731541 9.789343 28 C 10.405978 11.265329 11.335184 10.603488 9.740472 29 C 9.463362 10.259795 10.215268 9.413783 8.590334 30 C 8.139163 8.994083 9.019267 8.233899 7.342186 31 C 11.764653 12.575369 12.582906 11.833422 11.022366 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276856 5.418236 6.333569 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269032 8.457569 9.132166 8.759016 7.673574 38 H 8.995123 10.087476 10.560468 10.047033 9.007840 39 H 11.054664 12.038469 12.340204 11.740874 10.788589 40 H 9.878068 10.576891 10.391076 9.527944 8.793545 41 H 7.470055 8.258117 8.169946 7.312036 6.456546 42 H 4.058591 5.018402 5.108665 4.175768 2.920098 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586698 6.227149 6.565218 7.933195 35 H 6.002441 7.045579 9.117720 8.853355 9.876901 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716136 2.745962 2.165688 39 H 8.162107 6.879148 5.061070 4.654551 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934276 7.125799 43 H 2.781764 3.515345 5.260537 5.426774 6.739637 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507012 13.754065 13.966705 12.958663 11.631232 33 H 9.553108 10.903732 11.457983 10.760068 9.390047 34 H 8.942509 10.221648 10.597875 9.768388 8.423471 35 H 11.123527 12.141577 12.048858 10.912894 9.774442 36 H 6.254806 7.323526 7.309470 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330178 9.478068 9.586082 8.564381 7.279385 43 H 7.750499 8.999298 9.356087 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876812 4.161835 0.000000 34 H 11.984025 5.188039 3.807680 0.000000 35 H 13.251148 6.130479 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270445 6.972094 10.037505 38 H 4.578455 12.512340 9.285215 8.859453 11.408437 39 H 2.670361 14.643641 11.625342 11.037510 13.110035 40 H 2.673951 13.296052 11.386277 10.283980 11.029126 41 H 4.597553 10.875822 8.953663 7.868360 8.912678 42 H 10.907859 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503026 10.412371 8.899902 43 H 3.325795 6.093716 7.711543 9.822787 9.072612 41 42 43 41 H 0.000000 42 H 6.535930 0.000000 43 H 6.700808 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680080342 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2155 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2440 2217. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000477 0.000000014 0.000000039 2 9 -0.000000760 -0.000000511 0.000000368 3 9 -0.000000695 0.000000091 -0.000000149 4 8 -0.000000045 0.000000029 -0.000000070 5 1 0.000000045 -0.000000099 0.000000101 6 7 -0.000000552 0.000000355 -0.000000398 7 7 -0.000000729 0.000000365 -0.000000410 8 7 -0.000000453 0.000000345 -0.000000396 9 7 0.000000244 -0.000000008 0.000000013 10 7 0.000001057 -0.000000180 0.000000307 11 6 -0.000000771 0.000000363 -0.000000407 12 6 -0.000000302 0.000000343 -0.000000374 13 6 -0.000000323 0.000000316 -0.000000335 14 6 -0.000000174 0.000000146 -0.000000125 15 6 -0.000000474 -0.000000123 0.000000054 16 6 -0.000000496 -0.000000215 0.000000139 17 6 -0.000000741 -0.000000395 0.000000230 18 6 -0.000000974 -0.000000350 0.000000223 19 6 -0.000000949 -0.000000195 0.000000082 20 6 -0.000000738 -0.000000084 -0.000000051 21 6 -0.000000116 0.000000077 -0.000000110 22 6 0.000000155 0.000000016 0.000000047 23 6 0.000000690 0.000000002 0.000000091 24 6 0.000000557 -0.000000049 0.000000127 25 6 0.000000631 -0.000000063 0.000000136 26 6 0.000000954 -0.000000076 0.000000157 27 6 0.000001039 -0.000000140 0.000000218 28 6 0.000000862 -0.000000128 0.000000221 29 6 0.000000589 -0.000000085 0.000000151 30 6 0.000000467 -0.000000094 0.000000119 31 6 0.000000965 -0.000000142 0.000000302 32 1 -0.000000995 0.000000371 -0.000000459 33 1 -0.000000101 0.000000352 -0.000000328 34 1 -0.000000340 -0.000000227 0.000000176 35 1 -0.000001149 -0.000000505 0.000000319 36 1 -0.000000254 0.000000069 -0.000000088 37 1 0.000000914 -0.000000023 0.000000139 38 1 0.000001086 -0.000000041 0.000000185 39 1 0.000001275 -0.000000110 0.000000261 40 1 0.000000424 -0.000000124 0.000000178 41 1 0.000000241 -0.000000076 0.000000107 42 1 -0.000000437 0.000000359 -0.000000392 43 1 -0.000000104 0.000000429 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 Search for a local minimum. Step number 59 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 59 DE= 4.14D-11 DEPred=-2.61D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00083 0.00327 0.00440 0.00507 0.00847 Eigenvalues --- 0.01231 0.01501 0.01541 0.01711 0.01798 Eigenvalues --- 0.01829 0.01881 0.01964 0.02034 0.02071 Eigenvalues --- 0.02076 0.02085 0.02137 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02231 Eigenvalues --- 0.02303 0.02322 0.02386 0.02491 0.02520 Eigenvalues --- 0.02551 0.03513 0.04134 0.04796 0.04892 Eigenvalues --- 0.05527 0.06221 0.06478 0.07274 0.07393 Eigenvalues --- 0.07819 0.08266 0.09468 0.12554 0.12810 Eigenvalues --- 0.15435 0.15647 0.15841 0.15904 0.15968 Eigenvalues --- 0.15989 0.16003 0.16007 0.16024 0.16088 Eigenvalues --- 0.16245 0.16477 0.19085 0.20948 0.22036 Eigenvalues --- 0.22560 0.22940 0.23203 0.23396 0.23676 Eigenvalues --- 0.23878 0.24378 0.24443 0.24884 0.24934 Eigenvalues --- 0.25062 0.25086 0.25350 0.25859 0.26113 Eigenvalues --- 0.27345 0.28475 0.32262 0.33664 0.34273 Eigenvalues --- 0.34391 0.34777 0.34958 0.35238 0.35328 Eigenvalues --- 0.35365 0.35386 0.35455 0.35559 0.35827 Eigenvalues --- 0.35878 0.35958 0.36464 0.36736 0.39712 Eigenvalues --- 0.40363 0.40779 0.41080 0.41876 0.42493 Eigenvalues --- 0.43633 0.43844 0.44653 0.45520 0.45839 Eigenvalues --- 0.46228 0.46628 0.46805 0.47289 0.48901 Eigenvalues --- 0.49303 0.50618 0.51638 0.52435 0.52500 Eigenvalues --- 0.53215 0.54468 0.54807 0.56106 0.56987 Eigenvalues --- 0.60306 0.66378 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.42691137D-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= 8.33379905D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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-0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 -0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00006 -0.00006 -3.06676 D80 0.07446 -0.00000 0.00000 -0.00005 -0.00005 0.07440 D81 0.08717 -0.00000 0.00000 -0.00006 -0.00006 0.08711 D82 -3.05486 -0.00000 0.00000 -0.00006 -0.00006 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.361521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191739 5.345743 7.723919 2 9 0 -0.335881 7.412525 1.483849 3 9 0 2.977726 10.159951 4.812898 4 8 0 2.744292 5.924449 5.047893 5 1 0 1.795660 5.745315 5.010049 6 7 0 5.130061 6.101404 1.596949 7 7 0 4.904444 8.157187 2.514132 8 7 0 4.749718 7.198068 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171744 15.934264 11 6 0 5.130449 7.448882 1.423891 12 6 0 4.882317 5.982331 2.886134 13 6 0 4.434284 7.540917 4.813507 14 6 0 2.940655 7.315773 5.143662 15 6 0 2.029509 8.098630 4.136100 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444857 8.101586 2.330085 18 6 0 0.410449 9.499358 2.324945 19 6 0 1.256405 10.162268 3.182618 20 6 0 2.068631 9.490679 4.049209 21 6 0 2.590314 7.835849 6.478410 22 6 0 2.218648 7.113597 7.600824 23 6 0 1.744048 5.493610 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071974 6.430091 12.141084 27 6 0 0.716477 6.904109 13.393315 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737156 9.171743 12.529731 30 6 0 1.092095 8.687490 11.281701 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308373 7.923461 0.468533 33 1 0 4.790170 5.064141 3.447899 34 1 0 1.201965 6.313917 3.200301 35 1 0 -0.324874 10.004640 1.700619 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571496 4.612064 9.951380 38 1 0 1.206146 5.361704 12.008392 39 1 0 0.571422 6.216457 14.219320 40 1 0 0.605398 10.236668 12.688011 41 1 0 1.241889 9.368537 10.451447 42 1 0 4.693416 8.588163 4.956367 43 1 0 5.024718 6.919660 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622131 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760737 4.200624 4.229331 10 N 9.348080 14.558725 11.586619 11.715598 11.607929 11 C 7.262889 5.466780 4.844531 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021457 2.345099 3.634915 2.786263 2.485635 17 C 6.303944 1.341817 4.100811 4.172985 3.815611 18 C 7.040911 2.370511 3.635547 5.063719 4.818862 19 C 6.685594 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635688 4.198690 2.864931 2.960275 23 C 1.692405 8.359069 6.623886 4.437163 4.346875 24 C 2.558909 8.498961 6.086600 4.896956 4.846846 25 C 3.991258 9.719091 7.085328 6.355388 6.282187 26 C 4.684125 10.794623 8.440738 7.305181 7.200298 27 C 6.061927 11.966676 9.451842 8.643948 8.531506 28 C 6.765337 12.172732 9.302934 9.132774 9.036691 29 C 6.312679 11.236448 8.096062 8.399488 8.331054 30 C 5.003430 9.983114 6.897040 7.016018 6.963119 31 C 8.189641 13.479573 10.544945 10.557167 10.454000 32 H 8.306543 5.757562 5.413622 5.616146 6.140752 33 H 5.011536 5.970662 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019900 2.601186 4.540657 6.105078 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120294 7.691588 5.209797 5.074570 38 H 4.396403 10.832808 8.828182 7.150603 7.033597 39 H 6.750837 12.823650 10.479609 9.429830 9.302226 40 H 7.147017 11.592888 8.225037 9.030034 8.974413 41 H 4.952221 9.313064 5.952537 6.581592 6.560732 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934882 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040077 16 C 4.445002 3.841559 3.550349 5.556350 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657841 18 C 5.860957 4.693954 5.039347 6.832638 13.623545 19 C 5.831825 4.216090 4.589355 6.116185 12.863777 20 C 5.183930 3.489484 3.577874 5.029386 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303783 9.337191 8.379373 2.436601 5.387307 26 C 11.302870 10.504708 9.466737 3.717021 4.829369 27 C 12.620551 11.724585 10.732522 4.857054 3.506603 28 C 13.025911 11.906322 11.031454 5.057774 2.591640 29 C 12.175809 10.895312 10.119523 4.211405 3.510483 30 C 10.806824 9.575254 8.769482 2.826845 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605412 6.057639 7.738232 14.259482 36 H 6.276097 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709906 38 H 11.150893 10.565657 9.441625 4.076597 5.628884 39 H 13.420830 12.631426 11.591421 5.821713 3.485850 40 H 12.672200 11.238944 10.569576 4.849334 3.492373 41 H 10.207555 8.825114 8.124700 2.459586 5.652562 42 H 4.202418 2.488932 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588705 11.855930 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586193 2.569011 3.606990 23 C 8.837607 7.201417 5.657072 4.737060 5.834837 24 C 9.032484 7.622656 5.701284 4.792940 5.749089 25 C 10.393787 9.047221 7.018454 6.159527 7.020455 26 C 11.505102 10.018647 8.138331 7.296596 8.232901 27 C 12.768988 11.340404 9.372338 8.554135 9.425868 28 C 13.030898 11.778285 9.630713 8.835299 9.574728 29 C 12.066854 10.970582 8.710250 7.928055 8.560070 30 C 10.724686 9.600480 7.370373 6.555480 7.230846 31 C 14.403406 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921923 6.570500 5.683203 6.795837 38 H 11.479901 9.854694 8.181455 7.345164 8.375063 39 H 13.639157 12.127643 10.254033 9.444010 10.360498 40 H 12.455049 11.509484 9.161619 8.420348 8.929418 41 H 10.015126 9.052793 6.731860 5.939043 6.489732 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648287 6.065998 5.453517 4.276329 23 C 6.414820 7.599944 8.195511 7.749995 6.646287 24 C 6.522305 7.602222 7.965663 7.355238 6.286818 25 C 7.824275 8.813548 9.054549 8.386435 7.395038 26 C 8.948039 9.972104 10.306046 9.706558 8.708556 27 C 10.170814 11.131163 11.372677 10.731517 9.789330 28 C 10.405966 11.265313 11.335167 10.603475 9.740464 29 C 9.463365 10.259798 10.215269 9.413781 8.590331 30 C 8.139168 8.994089 9.019271 8.233900 7.342185 31 C 11.764642 12.575352 12.582888 11.833408 11.022358 32 H 4.978373 5.210651 5.469861 5.366280 5.076745 33 H 4.276859 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269020 8.457554 9.132151 8.759006 7.673568 38 H 8.995085 10.087425 10.560419 10.047001 9.007825 39 H 11.054630 12.038423 12.340158 11.740843 10.788573 40 H 9.878080 10.576909 10.391091 9.527951 8.793546 41 H 7.470075 8.258144 8.169972 7.312051 6.456552 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022688 11.363857 33 H 4.658940 5.297149 6.655082 7.248939 8.694853 34 H 3.871665 4.586691 6.227137 6.565208 7.933184 35 H 6.002438 7.045569 9.117703 8.853338 9.876881 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763623 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129690 5.934283 7.125806 43 H 2.781765 3.515351 5.260549 5.426785 6.739648 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507025 13.754075 13.966706 12.958654 11.631223 33 H 9.553128 10.903750 11.457991 10.760064 9.390041 34 H 8.942483 10.221623 10.597864 9.768392 8.423477 35 H 11.123483 12.141534 12.048835 10.912895 9.774447 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330202 9.478089 9.586086 8.564368 7.279371 43 H 7.750533 8.999328 9.356096 8.542898 7.218615 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188041 3.807685 0.000000 35 H 13.251125 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270454 6.972082 10.037487 38 H 4.578454 12.512362 9.285247 8.859413 11.408377 39 H 2.670362 14.643657 11.625368 11.037475 13.109978 40 H 2.673952 13.296035 11.386265 10.283994 11.029145 41 H 4.597553 10.875803 8.953648 7.868381 8.912708 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219626 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103075 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503067 10.412402 8.899876 43 H 3.325794 6.093728 7.711597 9.822829 9.072586 41 42 43 41 H 0.000000 42 H 6.535895 0.000000 43 H 6.700773 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682203418 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000050 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2155 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2024 754. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000498 0.000000014 0.000000042 2 9 -0.000000747 -0.000000491 0.000000383 3 9 -0.000000687 0.000000111 -0.000000158 4 8 -0.000000009 0.000000036 -0.000000038 5 1 0.000000034 -0.000000088 0.000000084 6 7 -0.000000521 0.000000357 -0.000000404 7 7 -0.000000741 0.000000311 -0.000000414 8 7 -0.000000434 0.000000342 -0.000000331 9 7 0.000000262 0.000000004 0.000000035 10 7 0.000001062 -0.000000183 0.000000304 11 6 -0.000000772 0.000000394 -0.000000454 12 6 -0.000000351 0.000000365 -0.000000361 13 6 -0.000000279 0.000000307 -0.000000327 14 6 -0.000000220 0.000000110 -0.000000094 15 6 -0.000000496 -0.000000058 -0.000000014 16 6 -0.000000529 -0.000000209 0.000000119 17 6 -0.000000752 -0.000000347 0.000000241 18 6 -0.000000963 -0.000000387 0.000000219 19 6 -0.000000947 -0.000000266 0.000000078 20 6 -0.000000776 -0.000000080 -0.000000046 21 6 -0.000000094 0.000000009 -0.000000054 22 6 0.000000179 0.000000059 -0.000000034 23 6 0.000000669 -0.000000039 0.000000116 24 6 0.000000504 -0.000000016 0.000000070 25 6 0.000000667 -0.000000059 0.000000154 26 6 0.000000936 -0.000000073 0.000000201 27 6 0.000001068 -0.000000062 0.000000243 28 6 0.000000862 -0.000000126 0.000000227 29 6 0.000000538 -0.000000133 0.000000194 30 6 0.000000460 -0.000000069 0.000000144 31 6 0.000000980 -0.000000171 0.000000222 32 1 -0.000000987 0.000000371 -0.000000469 33 1 -0.000000104 0.000000350 -0.000000329 34 1 -0.000000333 -0.000000217 0.000000166 35 1 -0.000001133 -0.000000508 0.000000318 36 1 -0.000000250 0.000000069 -0.000000097 37 1 0.000000919 -0.000000049 0.000000157 38 1 0.000001108 -0.000000054 0.000000184 39 1 0.000001289 -0.000000102 0.000000255 40 1 0.000000415 -0.000000142 0.000000170 41 1 0.000000221 -0.000000077 0.000000088 42 1 -0.000000442 0.000000365 -0.000000383 43 1 -0.000000105 0.000000431 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 60 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 60 DE= 4.09D-12 DEPred=-6.36D-12 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00327 0.00440 0.00490 0.00842 Eigenvalues --- 0.01231 0.01504 0.01541 0.01711 0.01798 Eigenvalues --- 0.01828 0.01887 0.01954 0.02034 0.02071 Eigenvalues --- 0.02076 0.02092 0.02138 0.02141 0.02148 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02241 Eigenvalues --- 0.02301 0.02323 0.02385 0.02491 0.02520 Eigenvalues --- 0.02551 0.03517 0.04146 0.04785 0.04892 Eigenvalues --- 0.05526 0.06221 0.06469 0.07252 0.07366 Eigenvalues --- 0.07811 0.08264 0.09464 0.12522 0.12773 Eigenvalues --- 0.15389 0.15645 0.15835 0.15900 0.15969 Eigenvalues --- 0.15990 0.16003 0.16007 0.16024 0.16086 Eigenvalues --- 0.16250 0.16477 0.19072 0.20920 0.22034 Eigenvalues --- 0.22564 0.22936 0.23177 0.23392 0.23674 Eigenvalues --- 0.23880 0.24373 0.24447 0.24882 0.24940 Eigenvalues --- 0.25062 0.25085 0.25356 0.25859 0.26113 Eigenvalues --- 0.27348 0.28481 0.32258 0.33671 0.34263 Eigenvalues --- 0.34387 0.34779 0.34959 0.35238 0.35327 Eigenvalues --- 0.35365 0.35385 0.35455 0.35559 0.35828 Eigenvalues --- 0.35879 0.35960 0.36465 0.36735 0.39703 Eigenvalues --- 0.40397 0.40742 0.41081 0.41880 0.42493 Eigenvalues --- 0.43616 0.43829 0.44639 0.45518 0.45829 Eigenvalues --- 0.46231 0.46622 0.46803 0.47278 0.48912 Eigenvalues --- 0.49310 0.50603 0.51630 0.52433 0.52544 Eigenvalues --- 0.53154 0.54466 0.54789 0.56110 0.56979 Eigenvalues --- 0.60300 0.66357 1.26783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.33551262D-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= 9.02814181D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 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-0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06676 0.00000 0.00000 0.00005 0.00005 -3.06670 D80 0.07440 0.00000 0.00000 0.00005 0.00005 0.07445 D81 0.08711 0.00000 0.00000 0.00006 0.00006 0.08717 D82 -3.05491 0.00000 0.00000 0.00006 0.00006 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.617527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191722 5.345743 7.723916 2 9 0 -0.335871 7.412554 1.483831 3 9 0 2.977738 10.159951 4.812903 4 8 0 2.744272 5.924450 5.047890 5 1 0 1.795639 5.745324 5.010043 6 7 0 5.130056 6.101389 1.596956 7 7 0 4.904452 8.157173 2.514140 8 7 0 4.749715 7.198055 3.451814 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118783 9.171739 15.934270 11 6 0 5.130457 7.448867 1.423899 12 6 0 4.882305 5.982317 2.886139 13 6 0 4.434278 7.540904 4.813512 14 6 0 2.940645 7.315772 5.143661 15 6 0 2.029510 8.098637 4.136095 16 6 0 1.210868 7.396438 3.246451 17 6 0 0.444868 8.101607 2.330072 18 6 0 0.410470 9.499380 2.324934 19 6 0 1.256426 10.162282 3.182612 20 6 0 2.068642 9.490687 4.049208 21 6 0 2.590305 7.835848 6.478409 22 6 0 2.218637 7.113598 7.600823 23 6 0 1.744037 5.493610 9.349323 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072038 6.430095 12.141100 27 6 0 0.716544 6.904111 13.393333 28 6 0 0.546418 8.280089 13.593529 29 6 0 0.737097 9.171736 12.529720 30 6 0 1.092034 8.687484 11.281689 31 6 0 0.179512 8.772716 14.884716 32 1 0 5.308389 7.923446 0.468542 33 1 0 4.790147 5.064127 3.447903 34 1 0 1.201958 6.313932 3.200289 35 1 0 -0.324844 10.004668 1.700603 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571479 4.612065 9.951379 38 1 0 1.206264 5.361713 12.008419 39 1 0 0.571539 6.216463 14.219349 40 1 0 0.605290 10.236657 12.687990 41 1 0 1.241780 9.368528 10.451424 42 1 0 4.693418 8.588148 4.956374 43 1 0 5.024704 6.919643 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622126 5.607737 4.199074 4.784798 7 N 6.511898 5.392308 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608024 4.760737 4.200624 4.229332 10 N 9.348079 14.558745 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184931 12 C 5.572122 5.589401 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485637 17 C 6.303954 1.341817 4.100811 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370816 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960277 23 C 1.692405 8.359086 6.623886 4.437163 4.346880 24 C 2.558908 8.498977 6.086599 4.896956 4.846849 25 C 3.991258 9.719109 7.085329 6.355388 6.282190 26 C 4.684125 10.794667 8.440734 7.305181 7.200311 27 C 6.061927 11.966718 9.451840 8.643948 8.531517 28 C 6.765336 12.172751 9.302935 9.132773 9.036693 29 C 6.312678 11.236443 8.096068 8.399488 8.331047 30 C 5.003429 9.983106 6.897046 7.016017 6.963111 31 C 8.189640 13.479592 10.544948 10.557166 10.454001 32 H 8.306540 5.757559 5.413627 5.616147 6.140754 33 H 5.011528 5.970657 5.578124 2.736005 3.445489 34 H 4.730774 2.553061 4.532745 2.438044 1.987708 35 H 8.019912 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120312 7.691588 5.209798 5.074575 38 H 4.396402 10.832871 8.828175 7.150602 7.033618 39 H 6.750837 12.823707 10.479605 9.429830 9.302242 40 H 7.147016 11.592865 8.225047 9.030033 8.974400 41 H 4.952220 9.313031 5.952547 6.581590 6.560715 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934872 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633256 12.040084 16 C 4.445000 3.841558 3.550347 5.556359 12.880233 17 C 5.146777 4.463727 4.539429 6.594205 13.657858 18 C 5.860954 4.693953 5.039345 6.832649 13.623563 19 C 5.831824 4.216090 4.589355 6.116193 12.863792 20 C 5.183930 3.489486 3.577875 5.029391 12.088890 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896393 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302855 10.504692 9.466719 3.717019 4.829369 27 C 12.620538 11.724572 10.732506 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175814 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664903 5.766903 13.117381 35 H 6.708373 5.605410 6.057637 7.738245 14.259505 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683285 3.342425 7.709902 38 H 11.150868 10.565630 9.441594 4.076593 5.628885 39 H 13.420810 12.631406 11.591397 5.821711 3.485850 40 H 12.672213 11.238962 10.569593 4.849337 3.492372 41 H 10.207570 8.825136 8.124721 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588698 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765586 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948883 4.732573 3.842228 2.402669 18 C 5.224437 5.716816 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201410 5.657065 4.737060 5.834844 24 C 9.032481 7.622650 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018448 6.159527 7.020462 26 C 11.505089 10.018629 8.138310 7.296593 8.232915 27 C 12.768976 11.340388 9.372320 8.554133 9.425881 28 C 13.030896 11.778280 9.630708 8.835299 9.574735 29 C 12.066862 10.970587 8.710259 7.928057 8.560070 30 C 10.724694 9.600487 7.370383 6.555482 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815212 2.793458 2.178474 35 H 6.030671 6.685746 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666007 7.921917 6.570493 5.683203 6.795844 38 H 11.479877 9.854665 8.181420 7.345158 8.375081 39 H 13.639139 12.127620 10.254007 9.444007 10.360515 40 H 12.455065 11.509497 9.161639 8.420353 8.929414 41 H 10.015144 9.052810 6.731886 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773219 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976984 4.248976 2.985237 22 C 4.478410 5.648295 6.066006 5.453523 4.276332 23 C 6.414832 7.599958 8.195525 7.750005 6.646293 24 C 6.522316 7.602235 7.965678 7.355248 6.286823 25 C 7.824287 8.813564 9.054565 8.386447 7.395045 26 C 8.948066 9.972140 10.306081 9.706581 8.708568 27 C 10.170839 11.131197 11.372712 10.731541 9.789342 28 C 10.405978 11.265329 11.335184 10.603488 9.740472 29 C 9.463363 10.259795 10.215268 9.413783 8.590334 30 C 8.139164 8.994083 9.019267 8.233900 7.342186 31 C 11.764653 12.575369 12.582906 11.833422 11.022366 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276856 5.418236 6.333569 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863164 4.850814 3.889883 2.679489 37 H 7.269032 8.457569 9.132166 8.759016 7.673574 38 H 8.995122 10.087475 10.560467 10.047032 9.007840 39 H 11.054663 12.038469 12.340203 11.740874 10.788588 40 H 9.878068 10.576892 10.391076 9.527944 8.793545 41 H 7.470056 8.258118 8.169947 7.312037 6.456547 42 H 4.058591 5.018402 5.108665 4.175768 2.920098 43 H 4.451556 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586698 6.227149 6.565219 7.933196 35 H 6.002441 7.045579 9.117720 8.853355 9.876901 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716136 2.745962 2.165688 39 H 8.162107 6.879148 5.061070 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934276 7.125799 43 H 2.781764 3.515345 5.260537 5.426774 6.739637 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507013 13.754065 13.966705 12.958663 11.631232 33 H 9.553109 10.903732 11.457984 10.760068 9.390046 34 H 8.942509 10.221648 10.597875 9.768389 8.423471 35 H 11.123526 12.141577 12.048858 10.912895 9.774443 36 H 6.254806 7.323526 7.309470 6.214289 4.917227 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330178 9.478068 9.586081 8.564381 7.279385 43 H 7.750500 8.999299 9.356087 8.542908 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984025 5.188039 3.807679 0.000000 35 H 13.251148 6.130479 7.322918 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270446 6.972095 10.037505 38 H 4.578455 12.512341 9.285215 8.859452 11.408436 39 H 2.670361 14.643641 11.625343 11.037509 13.110035 40 H 2.673951 13.296051 11.386277 10.283980 11.029127 41 H 4.597553 10.875821 8.953663 7.868360 8.912679 42 H 10.907859 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103087 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503027 10.412372 8.899901 43 H 3.325795 6.093716 7.711544 9.822788 9.072611 41 42 43 41 H 0.000000 42 H 6.535928 0.000000 43 H 6.700807 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680013585 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000049 0.000028 -0.000016 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2017 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2498 1720. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.47D-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 0.000000474 0.000000010 0.000000044 2 9 -0.000000772 -0.000000524 0.000000351 3 9 -0.000000717 0.000000068 -0.000000162 4 8 -0.000000063 0.000000019 -0.000000074 5 1 0.000000061 -0.000000097 0.000000105 6 7 -0.000000560 0.000000352 -0.000000396 7 7 -0.000000726 0.000000376 -0.000000419 8 7 -0.000000459 0.000000342 -0.000000398 9 7 0.000000249 -0.000000018 -0.000000006 10 7 0.000001056 -0.000000177 0.000000313 11 6 -0.000000769 0.000000362 -0.000000400 12 6 -0.000000290 0.000000335 -0.000000385 13 6 -0.000000331 0.000000320 -0.000000327 14 6 -0.000000169 0.000000154 -0.000000124 15 6 -0.000000458 -0.000000107 0.000000076 16 6 -0.000000479 -0.000000230 0.000000155 17 6 -0.000000757 -0.000000414 0.000000212 18 6 -0.000000981 -0.000000327 0.000000217 19 6 -0.000000927 -0.000000172 0.000000107 20 6 -0.000000717 -0.000000077 -0.000000044 21 6 -0.000000126 0.000000084 -0.000000105 22 6 0.000000152 0.000000029 0.000000059 23 6 0.000000693 0.000000010 0.000000084 24 6 0.000000560 -0.000000058 0.000000134 25 6 0.000000628 -0.000000059 0.000000128 26 6 0.000000957 -0.000000081 0.000000152 27 6 0.000001026 -0.000000118 0.000000235 28 6 0.000000858 -0.000000120 0.000000234 29 6 0.000000590 -0.000000091 0.000000173 30 6 0.000000466 -0.000000093 0.000000124 31 6 0.000000979 -0.000000161 0.000000256 32 1 -0.000000996 0.000000370 -0.000000456 33 1 -0.000000101 0.000000357 -0.000000327 34 1 -0.000000342 -0.000000231 0.000000177 35 1 -0.000001158 -0.000000505 0.000000314 36 1 -0.000000254 0.000000062 -0.000000092 37 1 0.000000914 -0.000000018 0.000000133 38 1 0.000001083 -0.000000041 0.000000185 39 1 0.000001275 -0.000000108 0.000000254 40 1 0.000000427 -0.000000132 0.000000174 41 1 0.000000243 -0.000000077 0.000000108 42 1 -0.000000435 0.000000355 -0.000000395 43 1 -0.000000105 0.000000430 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000019 Search for a local minimum. Step number 61 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 61 DE= -4.09D-12 DEPred=-6.62D-12 R= 6.18D-01 Trust test= 6.18D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00082 0.00329 0.00441 0.00510 0.00845 Eigenvalues --- 0.01230 0.01501 0.01541 0.01710 0.01798 Eigenvalues --- 0.01829 0.01882 0.01965 0.02034 0.02071 Eigenvalues --- 0.02076 0.02085 0.02135 0.02138 0.02143 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02232 Eigenvalues --- 0.02303 0.02323 0.02387 0.02492 0.02520 Eigenvalues --- 0.02551 0.03518 0.04147 0.04801 0.04894 Eigenvalues --- 0.05528 0.06219 0.06478 0.07281 0.07396 Eigenvalues --- 0.07812 0.08266 0.09464 0.12555 0.12812 Eigenvalues --- 0.15433 0.15648 0.15843 0.15902 0.15970 Eigenvalues --- 0.15989 0.16003 0.16007 0.16024 0.16087 Eigenvalues --- 0.16245 0.16474 0.19091 0.20951 0.22036 Eigenvalues --- 0.22562 0.22943 0.23191 0.23398 0.23677 Eigenvalues --- 0.23878 0.24375 0.24452 0.24885 0.24931 Eigenvalues --- 0.25064 0.25087 0.25353 0.25859 0.26118 Eigenvalues --- 0.27340 0.28481 0.32259 0.33680 0.34274 Eigenvalues --- 0.34388 0.34781 0.34958 0.35239 0.35329 Eigenvalues --- 0.35366 0.35387 0.35455 0.35560 0.35826 Eigenvalues --- 0.35883 0.35963 0.36458 0.36745 0.39717 Eigenvalues --- 0.40351 0.40794 0.41090 0.41876 0.42494 Eigenvalues --- 0.43632 0.43860 0.44654 0.45519 0.45825 Eigenvalues --- 0.46221 0.46628 0.46808 0.47295 0.48885 Eigenvalues --- 0.49310 0.50599 0.51640 0.52426 0.52476 Eigenvalues --- 0.53222 0.54490 0.54823 0.56147 0.56993 Eigenvalues --- 0.60299 0.66395 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.60987022D-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= 8.19813770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004783 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52896 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19002 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19457 -0.00000 0.00000 -0.00001 -0.00001 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00001 -0.00001 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11392 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12380 D78 0.00610 -0.00000 0.00000 -0.00001 -0.00001 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00007 -0.00007 -3.06677 D80 0.07445 -0.00000 0.00000 -0.00007 -0.00007 0.07438 D81 0.08717 -0.00000 0.00000 -0.00008 -0.00008 0.08710 D82 -3.05486 -0.00000 0.00000 -0.00007 -0.00007 -3.05493 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.034941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191743 5.345743 7.723920 2 9 0 -0.335883 7.412516 1.483852 3 9 0 2.977720 10.159951 4.812897 4 8 0 2.744297 5.924449 5.047894 5 1 0 1.795666 5.745313 5.010050 6 7 0 5.130063 6.101410 1.596948 7 7 0 4.904442 8.157192 2.514131 8 7 0 4.749719 7.198073 3.451807 9 7 0 1.894003 7.714959 8.751448 10 7 0 -0.118791 9.171746 15.934263 11 6 0 5.130448 7.448888 1.423889 12 6 0 4.882320 5.982336 2.886133 13 6 0 4.434285 7.540921 4.813506 14 6 0 2.940656 7.315774 5.143662 15 6 0 2.029508 8.098627 4.136100 16 6 0 1.210867 7.396418 3.246462 17 6 0 0.444855 8.101578 2.330087 18 6 0 0.410443 9.499351 2.324947 19 6 0 1.256397 10.162263 3.182619 20 6 0 2.068626 9.490677 4.049209 21 6 0 2.590316 7.835849 6.478410 22 6 0 2.218650 7.113597 7.600824 23 6 0 1.744051 5.493609 9.349324 24 6 0 1.636491 6.833508 9.730475 25 6 0 1.262304 7.312780 11.070119 26 6 0 1.071954 6.430089 12.141079 27 6 0 0.716457 6.904108 13.393310 28 6 0 0.546414 8.280093 13.593525 29 6 0 0.737176 9.171745 12.529735 30 6 0 1.092115 8.687492 11.281706 31 6 0 0.179505 8.772722 14.884711 32 1 0 5.308369 7.923467 0.468532 33 1 0 4.790176 5.064146 3.447898 34 1 0 1.201968 6.313912 3.200303 35 1 0 -0.324882 10.004630 1.700621 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571502 4.612063 9.951381 38 1 0 1.206108 5.361701 12.008384 39 1 0 0.571385 6.216455 14.219311 40 1 0 0.605433 10.236672 12.688019 41 1 0 1.241924 9.368539 10.451455 42 1 0 4.693415 8.588168 4.956366 43 1 0 5.024721 6.919666 5.492256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042648 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771574 4.444900 4.574402 0.966138 0.000000 6 N 6.836998 5.622130 5.607733 4.199074 4.784796 7 N 6.511903 5.392311 3.606608 4.008906 4.659534 8 N 5.312750 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608011 4.760737 4.200624 4.229331 10 N 9.348081 14.558723 11.586618 11.715598 11.607929 11 C 7.262891 5.466780 4.844530 4.599026 5.184929 12 C 5.572130 5.589405 4.979195 3.041004 3.754283 13 C 4.279989 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525168 3.619426 2.367745 2.463604 2.521222 16 C 5.021455 2.345099 3.634915 2.786263 2.485635 17 C 6.303942 1.341817 4.100811 4.172985 3.815610 18 C 7.040909 2.370511 3.635547 5.063719 4.818861 19 C 6.685593 3.603092 2.370816 4.863350 4.810381 20 C 5.540680 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635687 4.198690 2.864931 2.960275 23 C 1.692405 8.359066 6.623885 4.437163 4.346875 24 C 2.558909 8.498959 6.086599 4.896956 4.846846 25 C 3.991259 9.719088 7.085328 6.355388 6.282187 26 C 4.684126 10.794612 8.440738 7.305181 7.200295 27 C 6.061928 11.966667 9.451842 8.643948 8.531504 28 C 6.765337 12.172729 9.302932 9.132774 9.036691 29 C 6.312680 11.236453 8.096060 8.399489 8.331057 30 C 5.003430 9.983120 6.897038 7.016019 6.963122 31 C 8.189641 13.479570 10.544944 10.557167 10.454000 32 H 8.306544 5.757562 5.413621 5.616147 6.140751 33 H 5.011537 5.970661 5.578122 2.736006 3.445489 34 H 4.730763 2.553061 4.532745 2.438044 1.987704 35 H 8.019898 2.601186 4.540657 6.105078 5.795759 36 H 3.760233 6.098300 2.218005 3.374497 3.640196 37 H 2.425813 9.120291 7.691588 5.209797 5.074570 38 H 4.396403 10.832791 8.828185 7.150603 7.033592 39 H 6.750838 12.823635 10.479610 9.429830 9.302222 40 H 7.147017 11.592899 8.225034 9.030034 8.974418 41 H 4.952222 9.313078 5.952534 6.581592 6.560739 42 H 4.942776 6.223692 2.331243 3.301944 4.059760 43 H 3.934885 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042226 0.000000 10 N 15.573569 14.365310 13.542876 7.600420 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333079 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040075 16 C 4.445002 3.841559 3.550349 5.556349 12.880220 17 C 5.146780 4.463729 4.539431 6.594194 13.657839 18 C 5.860956 4.693954 5.039347 6.832637 13.623542 19 C 5.831824 4.216089 4.589355 6.116184 12.863775 20 C 5.183929 3.489484 3.577874 5.029386 12.088879 21 C 5.769512 4.601516 3.772282 2.380372 9.926582 22 C 6.748880 5.846111 4.860843 1.338271 8.896393 23 C 8.481382 7.987654 6.835200 2.305284 7.769188 24 C 8.882301 8.031641 7.017604 1.342297 6.858233 25 C 10.303784 9.337191 8.379374 2.436601 5.387307 26 C 11.302875 10.504712 9.466742 3.717021 4.829369 27 C 12.620555 11.724589 10.732526 4.857054 3.506603 28 C 13.025912 11.906321 11.031455 5.057774 2.591640 29 C 12.175806 10.895309 10.119519 4.211404 3.510483 30 C 10.806821 9.575251 8.769479 2.826844 4.831882 31 C 14.429435 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961478 16.437795 33 H 2.148827 3.232942 2.134314 6.598657 14.031381 34 H 4.248039 4.192473 3.664906 5.766894 13.117369 35 H 6.708376 5.605413 6.057639 7.738230 14.259479 36 H 6.276097 4.755603 4.183010 2.555967 9.718812 37 H 9.202068 8.887582 7.683292 3.342425 7.709908 38 H 11.150901 10.565665 9.441634 4.076598 5.628884 39 H 13.420836 12.631432 11.591428 5.821714 3.485850 40 H 12.672195 11.238937 10.569570 4.849333 3.492372 41 H 10.207549 8.825107 8.124692 2.459585 5.652562 42 H 4.202418 2.488932 2.049203 4.796025 12.000505 43 H 3.981716 3.227254 2.077636 4.588706 11.855931 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732575 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520615 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569011 3.606989 23 C 8.837608 7.201418 5.657074 4.737060 5.834836 24 C 9.032485 7.622658 5.701286 4.792940 5.749088 25 C 10.393787 9.047222 7.018456 6.159527 7.020454 26 C 11.505106 10.018652 8.138337 7.296597 8.232898 27 C 12.768991 11.340408 9.372343 8.554135 9.425864 28 C 13.030898 11.778286 9.630714 8.835298 9.574727 29 C 12.066851 10.970579 8.710246 7.928054 8.560071 30 C 10.724683 9.600477 7.370368 6.555479 7.230847 31 C 14.403405 13.185924 11.002256 10.229110 10.927468 32 H 1.081476 3.129585 4.448502 5.275623 4.922669 33 H 3.146329 1.080344 2.850607 3.371374 4.159686 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030674 6.685749 6.197547 5.454193 3.886844 36 H 5.949394 5.255742 2.905595 2.193081 2.667392 37 H 9.666012 7.921925 6.570501 5.683203 6.795836 38 H 11.479909 9.854703 8.181466 7.345166 8.375058 39 H 13.639162 12.127650 10.254041 9.444011 10.360494 40 H 12.455044 11.509479 9.161612 8.420347 8.929420 41 H 10.015120 9.052787 6.731851 5.939041 6.489736 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478402 5.648286 6.065997 5.453516 4.276328 23 C 6.414818 7.599941 8.195508 7.749993 6.646286 24 C 6.522303 7.602219 7.965661 7.355236 6.286817 25 C 7.824273 8.813546 9.054546 8.386433 7.395037 26 C 8.948033 9.972096 10.306037 9.706552 8.708553 27 C 10.170808 11.131155 11.372669 10.731512 9.789327 28 C 10.405965 11.265311 11.335164 10.603472 9.740463 29 C 9.463368 10.259802 10.215272 9.413783 8.590331 30 C 8.139172 8.994094 9.019275 8.233903 7.342185 31 C 11.764640 12.575350 12.582885 11.833406 11.022356 32 H 4.978373 5.210651 5.469861 5.366279 5.076745 33 H 4.276858 5.418239 6.333571 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269018 8.457551 9.132149 8.759004 7.673567 38 H 8.995075 10.087411 10.560406 10.046992 9.007821 39 H 11.054622 12.038411 12.340146 11.740835 10.788569 40 H 9.878087 10.576917 10.391099 9.527955 8.793547 41 H 7.470084 8.258155 8.169982 7.312058 6.456555 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028881 4.732442 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330051 5.216519 4.266619 2.795670 29 C 6.468175 5.543005 4.965631 3.756592 2.421155 30 C 5.103093 4.158740 3.789459 2.477886 1.401273 31 C 8.795205 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873047 10.022689 11.363857 33 H 4.658940 5.297149 6.655084 7.248941 8.694854 34 H 3.871665 4.586691 6.227136 6.565207 7.933183 35 H 6.002438 7.045568 9.117700 8.853335 9.876878 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939566 38 H 6.214342 4.849841 2.716133 2.745963 2.165689 39 H 8.162111 6.879150 5.061069 4.654552 3.405393 40 H 6.947155 6.183495 5.911005 4.625114 3.405616 41 H 4.466810 3.763622 4.059791 2.664935 2.146930 42 H 2.702892 3.910496 6.129692 5.934284 7.125807 43 H 2.781765 3.515352 5.260552 5.426788 6.739650 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507028 13.754078 13.966705 12.958651 11.631220 33 H 9.553134 10.903755 11.457992 10.760062 9.390039 34 H 8.942476 10.221617 10.597863 9.768396 8.423481 35 H 11.123473 12.141524 12.048832 10.912900 9.774452 36 H 6.254811 7.323530 7.309468 6.214282 4.917219 37 H 2.889558 4.222730 5.269768 5.304216 4.313779 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330209 9.478095 9.586086 8.564363 7.279365 43 H 7.750542 8.999336 9.356098 8.542893 7.218610 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876821 4.161834 0.000000 34 H 11.984013 5.188042 3.807683 0.000000 35 H 13.251122 6.130482 7.322921 4.266347 0.000000 36 H 8.625416 6.780933 5.437745 4.511487 5.821570 37 H 6.602006 10.716996 7.270456 6.972080 10.037484 38 H 4.578454 12.512369 9.285257 8.859403 11.408361 39 H 2.670362 14.643662 11.625375 11.037467 13.109964 40 H 2.673952 13.296029 11.386261 10.284001 11.029154 41 H 4.597553 10.875797 8.953642 7.868390 8.912720 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729778 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612453 2.219623 0.000000 39 H 8.326384 4.667926 2.453911 0.000000 40 H 6.535473 6.329194 4.958635 4.302111 0.000000 41 H 4.103071 4.794034 4.298845 4.958023 2.482135 42 H 2.680800 7.106752 8.503079 10.412411 8.899866 43 H 3.325793 6.093730 7.711613 9.822840 9.072576 41 42 43 41 H 0.000000 42 H 6.535883 0.000000 43 H 6.700760 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682698914 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000064 -0.000038 0.000021 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1890 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3257 2535. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 0.000000503 -0.000000002 0.000000081 2 9 -0.000000745 -0.000000492 0.000000384 3 9 -0.000000661 0.000000127 -0.000000141 4 8 -0.000000035 0.000000009 -0.000000038 5 1 0.000000060 -0.000000086 0.000000084 6 7 -0.000000520 0.000000360 -0.000000391 7 7 -0.000000747 0.000000312 -0.000000434 8 7 -0.000000440 0.000000335 -0.000000296 9 7 0.000000261 -0.000000024 0.000000043 10 7 0.000001061 -0.000000183 0.000000305 11 6 -0.000000765 0.000000396 -0.000000463 12 6 -0.000000347 0.000000357 -0.000000393 13 6 -0.000000287 0.000000299 -0.000000317 14 6 -0.000000199 0.000000153 -0.000000106 15 6 -0.000000478 -0.000000092 0.000000020 16 6 -0.000000535 -0.000000206 0.000000111 17 6 -0.000000763 -0.000000364 0.000000222 18 6 -0.000000975 -0.000000410 0.000000210 19 6 -0.000000944 -0.000000170 0.000000073 20 6 -0.000000796 -0.000000120 -0.000000052 21 6 -0.000000101 -0.000000013 -0.000000061 22 6 0.000000168 0.000000084 -0.000000018 23 6 0.000000660 -0.000000020 0.000000100 24 6 0.000000504 -0.000000023 0.000000064 25 6 0.000000672 -0.000000070 0.000000159 26 6 0.000000942 -0.000000074 0.000000156 27 6 0.000001077 -0.000000129 0.000000236 28 6 0.000000866 -0.000000136 0.000000214 29 6 0.000000547 -0.000000087 0.000000139 30 6 0.000000473 -0.000000097 0.000000124 31 6 0.000000957 -0.000000139 0.000000302 32 1 -0.000000987 0.000000372 -0.000000466 33 1 -0.000000106 0.000000354 -0.000000322 34 1 -0.000000335 -0.000000211 0.000000169 35 1 -0.000001136 -0.000000508 0.000000318 36 1 -0.000000247 0.000000074 -0.000000103 37 1 0.000000925 -0.000000027 0.000000141 38 1 0.000001103 -0.000000036 0.000000193 39 1 0.000001284 -0.000000102 0.000000266 40 1 0.000000413 -0.000000131 0.000000179 41 1 0.000000219 -0.000000077 0.000000097 42 1 -0.000000435 0.000000365 -0.000000382 43 1 -0.000000110 0.000000433 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 62 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 62 DE= -3.14D-11 DEPred=-1.03D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00087 0.00330 0.00441 0.00495 0.00838 Eigenvalues --- 0.01230 0.01504 0.01541 0.01711 0.01798 Eigenvalues --- 0.01828 0.01888 0.01952 0.02034 0.02071 Eigenvalues --- 0.02076 0.02094 0.02138 0.02141 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02241 Eigenvalues --- 0.02302 0.02324 0.02387 0.02491 0.02520 Eigenvalues --- 0.02551 0.03522 0.04162 0.04796 0.04894 Eigenvalues --- 0.05526 0.06225 0.06467 0.07266 0.07370 Eigenvalues --- 0.07808 0.08264 0.09460 0.12538 0.12792 Eigenvalues --- 0.15398 0.15645 0.15834 0.15898 0.15970 Eigenvalues --- 0.15990 0.16003 0.16007 0.16024 0.16085 Eigenvalues --- 0.16250 0.16481 0.19078 0.20929 0.22034 Eigenvalues --- 0.22567 0.22939 0.23175 0.23392 0.23675 Eigenvalues --- 0.23881 0.24370 0.24456 0.24881 0.24938 Eigenvalues --- 0.25064 0.25085 0.25358 0.25859 0.26122 Eigenvalues --- 0.27342 0.28489 0.32259 0.33687 0.34266 Eigenvalues --- 0.34384 0.34782 0.34958 0.35239 0.35330 Eigenvalues --- 0.35364 0.35384 0.35455 0.35560 0.35828 Eigenvalues --- 0.35884 0.35964 0.36454 0.36738 0.39710 Eigenvalues --- 0.40383 0.40767 0.41104 0.41869 0.42495 Eigenvalues --- 0.43613 0.43844 0.44637 0.45516 0.45822 Eigenvalues --- 0.46233 0.46627 0.46805 0.47287 0.48895 Eigenvalues --- 0.49311 0.50593 0.51629 0.52431 0.52539 Eigenvalues --- 0.53173 0.54494 0.54794 0.56135 0.56988 Eigenvalues --- 0.60290 0.66363 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.87560401D-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= 8.74309991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003205 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09682 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96295 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19456 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22133 0.00000 0.00000 0.00001 0.00001 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11392 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06677 0.00000 0.00000 0.00005 0.00005 -3.06672 D80 0.07438 0.00000 0.00000 0.00005 0.00005 0.07443 D81 0.08710 0.00000 0.00000 0.00005 0.00005 0.08715 D82 -3.05493 0.00000 0.00000 0.00005 0.00005 -3.05488 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13147 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13364 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.064871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191730 5.345743 7.723917 2 9 0 -0.335876 7.412542 1.483838 3 9 0 2.977733 10.159951 4.812901 4 8 0 2.744281 5.924449 5.047892 5 1 0 1.795648 5.745320 5.010045 6 7 0 5.130059 6.101396 1.596953 7 7 0 4.904449 8.157179 2.514137 8 7 0 4.749716 7.198061 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118786 9.171741 15.934267 11 6 0 5.130454 7.448874 1.423895 12 6 0 4.882311 5.982323 2.886137 13 6 0 4.434280 7.540909 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029509 8.098634 4.136097 16 6 0 1.210867 7.396431 3.246455 17 6 0 0.444863 8.101598 2.330078 18 6 0 0.410461 9.499371 2.324939 19 6 0 1.256417 10.162276 3.182615 20 6 0 2.068637 9.490684 4.049209 21 6 0 2.590309 7.835848 6.478409 22 6 0 2.218642 7.113597 7.600823 23 6 0 1.744042 5.493610 9.349323 24 6 0 1.636487 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072010 6.430093 12.141093 27 6 0 0.716515 6.904110 13.393325 28 6 0 0.546417 8.280090 13.593528 29 6 0 0.737123 9.171739 12.529725 30 6 0 1.092061 8.687487 11.281694 31 6 0 0.179509 8.772718 14.884714 32 1 0 5.308382 7.923453 0.468539 33 1 0 4.790157 5.064133 3.447901 34 1 0 1.201961 6.313925 3.200294 35 1 0 -0.324857 10.004656 1.700610 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571487 4.612065 9.951380 38 1 0 1.206212 5.361709 12.008408 39 1 0 0.571488 6.216460 14.219336 40 1 0 0.605337 10.236662 12.687999 41 1 0 1.241828 9.368532 10.451434 42 1 0 4.693417 8.588155 4.956371 43 1 0 5.024709 6.919650 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042658 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940067 4.248434 0.000000 5 H 2.771578 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622130 5.607736 4.199074 4.784798 7 N 6.511899 5.392309 3.606611 4.008905 4.659535 8 N 5.312746 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608018 4.760737 4.200624 4.229332 10 N 9.348080 14.558736 11.586621 11.715598 11.607930 11 C 7.262888 5.466779 4.844533 4.599026 5.184930 12 C 5.572125 5.589404 4.979197 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021463 2.345099 3.634915 2.786263 2.485637 17 C 6.303950 1.341817 4.100811 4.172986 3.815612 18 C 7.040917 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885389 2.392391 2.675423 22 C 1.772339 6.635694 4.198690 2.864931 2.960276 23 C 1.692405 8.359079 6.623886 4.437163 4.346879 24 C 2.558908 8.498971 6.086599 4.896956 4.846848 25 C 3.991258 9.719101 7.085328 6.355388 6.282189 26 C 4.684125 10.794648 8.440736 7.305181 7.200306 27 C 6.061927 11.966700 9.451841 8.643948 8.531513 28 C 6.765336 12.172742 9.302934 9.132773 9.036692 29 C 6.312679 11.236445 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963114 31 C 8.189640 13.479584 10.544947 10.557167 10.454001 32 H 8.306541 5.757561 5.413625 5.616147 6.140753 33 H 5.011531 5.970660 5.578124 2.736005 3.445489 34 H 4.730771 2.553061 4.532745 2.438044 1.987706 35 H 8.019907 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425814 9.120305 7.691588 5.209798 5.074574 38 H 4.396403 10.832844 8.828178 7.150602 7.033610 39 H 6.750837 12.823682 10.479607 9.429830 9.302235 40 H 7.147016 11.592875 8.225042 9.030033 8.974406 41 H 4.952221 9.313045 5.952543 6.581591 6.560723 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934876 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042224 0.000000 10 N 15.573567 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633253 12.040081 16 C 4.445002 3.841558 3.550349 5.556355 12.880228 17 C 5.146780 4.463728 4.539430 6.594201 13.657850 18 C 5.860956 4.693954 5.039346 6.832644 13.623555 19 C 5.831825 4.216090 4.589355 6.116189 12.863785 20 C 5.183930 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987650 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379370 2.436601 5.387306 26 C 11.302862 10.504699 9.466727 3.717020 4.829369 27 C 12.620544 11.724578 10.732513 4.857053 3.506603 28 C 13.025909 11.906320 11.031452 5.057774 2.591640 29 C 12.175812 10.895317 10.119527 4.211406 3.510483 30 C 10.806827 9.575260 8.769487 2.826846 4.831882 31 C 14.429432 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248038 4.192471 3.664905 5.766899 13.117376 35 H 6.708375 5.605411 6.057638 7.738239 14.259495 36 H 6.276098 4.755605 4.183011 2.555967 9.718814 37 H 9.202064 8.887578 7.683287 3.342425 7.709904 38 H 11.150879 10.565642 9.441607 4.076594 5.628885 39 H 13.420819 12.631415 11.591407 5.821712 3.485850 40 H 12.672207 11.238954 10.569586 4.849336 3.492372 41 H 10.207563 8.825126 8.124712 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950826 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845117 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837068 5.532014 3.586190 2.569010 3.606992 23 C 8.837604 7.201413 5.657068 4.737060 5.834841 24 C 9.032482 7.622653 5.701281 4.792940 5.749093 25 C 10.393785 9.047218 7.018451 6.159527 7.020459 26 C 11.505095 10.018637 8.138319 7.296594 8.232909 27 C 12.768981 11.340395 9.372327 8.554134 9.425875 28 C 13.030897 11.778282 9.630710 8.835299 9.574732 29 C 12.066858 10.970585 8.710255 7.928056 8.560070 30 C 10.724690 9.600484 7.370378 6.555481 7.230845 31 C 14.403405 13.185921 11.002253 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458336 3.708589 3.815213 2.793459 2.178474 35 H 6.030673 6.685749 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795841 38 H 11.479888 9.854678 8.181435 7.345160 8.375073 39 H 13.639147 12.127630 10.254018 9.444008 10.360507 40 H 12.455058 11.509491 9.161630 8.420351 8.929415 41 H 10.015136 9.052802 6.731875 5.939046 6.489727 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248976 2.985236 22 C 4.478407 5.648291 6.066003 5.453520 4.276331 23 C 6.414827 7.599952 8.195519 7.750001 6.646290 24 C 6.522311 7.602229 7.965671 7.355244 6.286821 25 C 7.824282 8.813557 9.054558 8.386442 7.395042 26 C 8.948054 9.972124 10.306066 9.706571 8.708563 27 C 10.170828 11.131183 11.372697 10.731531 9.789337 28 C 10.405973 11.265322 11.335176 10.603482 9.740468 29 C 9.463363 10.259796 10.215268 9.413782 8.590332 30 C 8.139166 8.994086 9.019269 8.233900 7.342185 31 C 11.764648 12.575362 12.582898 11.833416 11.022362 32 H 4.978373 5.210651 5.469861 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269028 8.457563 9.132160 8.759012 7.673572 38 H 8.995106 10.087453 10.560447 10.047018 9.007833 39 H 11.054649 12.038449 12.340183 11.740861 10.788582 40 H 9.878073 10.576899 10.391082 9.527946 8.793545 41 H 7.470064 8.258129 8.169957 7.312043 6.456549 42 H 4.058592 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363855 33 H 4.658939 5.297146 6.655077 7.248935 8.694849 34 H 3.871666 4.586695 6.227145 6.565214 7.933191 35 H 6.002440 7.045575 9.117713 8.853348 9.876892 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664935 2.146930 42 H 2.702892 3.910493 6.129686 5.934279 7.125802 43 H 2.781764 3.515347 5.260542 5.426779 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507018 13.754069 13.966705 12.958659 11.631228 33 H 9.553117 10.903740 11.457987 10.760067 9.390044 34 H 8.942498 10.221637 10.597870 9.768390 8.423474 35 H 11.123507 12.141558 12.048848 10.912895 9.774445 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330188 9.478077 9.586083 8.564375 7.279378 43 H 7.750514 8.999311 9.356090 8.542903 7.218623 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876816 4.161835 0.000000 34 H 11.984021 5.188041 3.807682 0.000000 35 H 13.251138 6.130481 7.322921 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972090 10.037498 38 H 4.578455 12.512350 9.285229 8.859436 11.408410 39 H 2.670362 14.643648 11.625354 11.037495 13.110010 40 H 2.673952 13.296044 11.386272 10.283986 11.029134 41 H 4.597553 10.875813 8.953656 7.868369 8.912691 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612446 2.219630 0.000000 39 H 8.326380 4.667927 2.453911 0.000000 40 H 6.535481 6.329188 4.958635 4.302111 0.000000 41 H 4.103082 4.794028 4.298844 4.958024 2.482135 42 H 2.680801 7.106746 8.503044 10.412385 8.899890 43 H 3.325794 6.093721 7.711567 9.822805 9.072600 41 42 43 41 H 0.000000 42 H 6.535914 0.000000 43 H 6.700792 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680563446 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1908 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000468 0.000000013 0.000000030 2 9 -0.000000763 -0.000000513 0.000000362 3 9 -0.000000739 0.000000059 -0.000000181 4 8 -0.000000029 0.000000037 -0.000000070 5 1 0.000000033 -0.000000093 0.000000100 6 7 -0.000000558 0.000000350 -0.000000393 7 7 -0.000000719 0.000000384 -0.000000412 8 7 -0.000000454 0.000000337 -0.000000406 9 7 0.000000239 -0.000000025 0.000000031 10 7 0.000001059 -0.000000180 0.000000304 11 6 -0.000000776 0.000000360 -0.000000398 12 6 -0.000000298 0.000000337 -0.000000371 13 6 -0.000000314 0.000000327 -0.000000339 14 6 -0.000000201 0.000000095 -0.000000109 15 6 -0.000000467 -0.000000075 0.000000040 16 6 -0.000000498 -0.000000224 0.000000137 17 6 -0.000000752 -0.000000402 0.000000232 18 6 -0.000000979 -0.000000363 0.000000211 19 6 -0.000000931 -0.000000195 0.000000110 20 6 -0.000000684 -0.000000057 -0.000000017 21 6 -0.000000115 0.000000085 -0.000000087 22 6 0.000000166 0.000000023 0.000000030 23 6 0.000000696 0.000000015 0.000000098 24 6 0.000000558 -0.000000041 0.000000122 25 6 0.000000630 -0.000000064 0.000000125 26 6 0.000000957 -0.000000059 0.000000159 27 6 0.000001037 -0.000000122 0.000000221 28 6 0.000000867 -0.000000129 0.000000203 29 6 0.000000585 -0.000000097 0.000000166 30 6 0.000000459 -0.000000102 0.000000133 31 6 0.000000967 -0.000000149 0.000000288 32 1 -0.000000994 0.000000372 -0.000000461 33 1 -0.000000101 0.000000354 -0.000000331 34 1 -0.000000339 -0.000000238 0.000000174 35 1 -0.000001155 -0.000000496 0.000000310 36 1 -0.000000256 0.000000067 -0.000000089 37 1 0.000000914 -0.000000025 0.000000137 38 1 0.000001088 -0.000000047 0.000000186 39 1 0.000001277 -0.000000106 0.000000262 40 1 0.000000422 -0.000000131 0.000000178 41 1 0.000000239 -0.000000074 0.000000106 42 1 -0.000000439 0.000000364 -0.000000394 43 1 -0.000000103 0.000000426 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000438 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 0.000000013 Search for a local minimum. Step number 63 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 63 DE= 5.55D-11 DEPred=-5.06D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00083 0.00330 0.00441 0.00507 0.00841 Eigenvalues --- 0.01229 0.01502 0.01541 0.01710 0.01798 Eigenvalues --- 0.01829 0.01885 0.01962 0.02034 0.02071 Eigenvalues --- 0.02076 0.02088 0.02136 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02235 Eigenvalues --- 0.02303 0.02325 0.02388 0.02492 0.02520 Eigenvalues --- 0.02551 0.03523 0.04161 0.04803 0.04895 Eigenvalues --- 0.05527 0.06220 0.06474 0.07282 0.07388 Eigenvalues --- 0.07806 0.08266 0.09460 0.12555 0.12817 Eigenvalues --- 0.15424 0.15648 0.15840 0.15899 0.15970 Eigenvalues --- 0.15989 0.16003 0.16007 0.16024 0.16088 Eigenvalues --- 0.16246 0.16476 0.19091 0.20939 0.22035 Eigenvalues --- 0.22565 0.22946 0.23183 0.23396 0.23677 Eigenvalues --- 0.23878 0.24372 0.24460 0.24883 0.24930 Eigenvalues --- 0.25065 0.25087 0.25354 0.25859 0.26126 Eigenvalues --- 0.27336 0.28490 0.32262 0.33695 0.34278 Eigenvalues --- 0.34388 0.34781 0.34957 0.35240 0.35331 Eigenvalues --- 0.35365 0.35385 0.35455 0.35561 0.35825 Eigenvalues --- 0.35886 0.35966 0.36449 0.36749 0.39722 Eigenvalues --- 0.40344 0.40777 0.41126 0.41867 0.42495 Eigenvalues --- 0.43619 0.43858 0.44640 0.45516 0.45807 Eigenvalues --- 0.46222 0.46631 0.46806 0.47299 0.48885 Eigenvalues --- 0.49291 0.50581 0.51637 0.52427 0.52489 Eigenvalues --- 0.53221 0.54517 0.54810 0.56163 0.56995 Eigenvalues --- 0.60289 0.66394 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.26773797D-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= 8.28469335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 -0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 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0.07439 D81 0.08715 -0.00000 0.00000 -0.00004 -0.00004 0.08710 D82 -3.05488 -0.00000 0.00000 -0.00004 -0.00004 -3.05493 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.327961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191742 5.345743 7.723919 2 9 0 -0.335882 7.412520 1.483850 3 9 0 2.977723 10.159951 4.812898 4 8 0 2.744295 5.924449 5.047894 5 1 0 1.795663 5.745314 5.010049 6 7 0 5.130063 6.101407 1.596949 7 7 0 4.904443 8.157190 2.514132 8 7 0 4.749719 7.198071 3.451807 9 7 0 1.894002 7.714959 8.751448 10 7 0 -0.118790 9.171745 15.934264 11 6 0 5.130449 7.448885 1.423890 12 6 0 4.882319 5.982334 2.886134 13 6 0 4.434284 7.540919 4.813507 14 6 0 2.940655 7.315774 5.143662 15 6 0 2.029508 8.098629 4.136100 16 6 0 1.210867 7.396420 3.246461 17 6 0 0.444856 8.101582 2.330085 18 6 0 0.410445 9.499354 2.324946 19 6 0 1.256401 10.162265 3.182618 20 6 0 2.068628 9.490678 4.049209 21 6 0 2.590314 7.835849 6.478410 22 6 0 2.218649 7.113597 7.600824 23 6 0 1.744050 5.493610 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071963 6.430090 12.141081 27 6 0 0.716467 6.904108 13.393313 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737167 9.171744 12.529733 30 6 0 1.092106 8.687491 11.281704 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308372 7.923464 0.468533 33 1 0 4.790173 5.064144 3.447899 34 1 0 1.201966 6.313914 3.200301 35 1 0 -0.324878 10.004635 1.700620 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571500 4.612064 9.951381 38 1 0 1.206125 5.361702 12.008387 39 1 0 0.571402 6.216455 14.219315 40 1 0 0.605418 10.236670 12.688016 41 1 0 1.241908 9.368538 10.451451 42 1 0 4.693415 8.588166 4.956367 43 1 0 5.024719 6.919664 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042650 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444900 4.574402 0.966138 0.000000 6 N 6.836997 5.622131 5.607734 4.199074 4.784796 7 N 6.511902 5.392311 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760737 4.200624 4.229331 10 N 9.348081 14.558725 11.586618 11.715598 11.607930 11 C 7.262890 5.466781 4.844531 4.599026 5.184929 12 C 5.572129 5.589406 4.979196 3.041004 3.754283 13 C 4.279988 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525168 3.619426 2.367745 2.463604 2.521222 16 C 5.021456 2.345099 3.634915 2.786263 2.485635 17 C 6.303943 1.341817 4.100811 4.172986 3.815610 18 C 7.040910 2.370511 3.635547 5.063719 4.818861 19 C 6.685594 3.603093 2.370816 4.863350 4.810381 20 C 5.540680 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635688 4.198690 2.864931 2.960275 23 C 1.692405 8.359068 6.623885 4.437163 4.346875 24 C 2.558909 8.498960 6.086599 4.896956 4.846846 25 C 3.991258 9.719090 7.085328 6.355388 6.282187 26 C 4.684125 10.794618 8.440738 7.305181 7.200297 27 C 6.061927 11.966672 9.451842 8.643948 8.531505 28 C 6.765337 12.172731 9.302933 9.132774 9.036692 29 C 6.312679 11.236452 8.096061 8.399489 8.331056 30 C 5.003430 9.983118 6.897039 7.016019 6.963121 31 C 8.189641 13.479572 10.544945 10.557167 10.454000 32 H 8.306543 5.757563 5.413622 5.616146 6.140751 33 H 5.011536 5.970662 5.578123 2.736006 3.445489 34 H 4.730764 2.553061 4.532745 2.438044 1.987704 35 H 8.019899 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640196 37 H 2.425813 9.120293 7.691588 5.209797 5.074570 38 H 4.396403 10.832799 8.828184 7.150603 7.033594 39 H 6.750837 12.823642 10.479610 9.429830 9.302224 40 H 7.147017 11.592895 8.225035 9.030034 8.974416 41 H 4.952221 9.313072 5.952535 6.581592 6.560736 42 H 4.942775 6.223692 2.331243 3.301944 4.059760 43 H 3.934883 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040076 16 C 4.445002 3.841559 3.550350 5.556350 12.880222 17 C 5.146781 4.463729 4.539431 6.594194 13.657841 18 C 5.860957 4.693955 5.039347 6.832638 13.623544 19 C 5.831825 4.216090 4.589355 6.116185 12.863777 20 C 5.183930 3.489484 3.577874 5.029386 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860843 1.338271 8.896393 23 C 8.481381 7.987653 6.835198 2.305284 7.769188 24 C 8.882300 8.031641 7.017603 1.342297 6.858233 25 C 10.303783 9.337191 8.379374 2.436601 5.387307 26 C 11.302872 10.504710 9.466740 3.717021 4.829369 27 C 12.620553 11.724587 10.732524 4.857054 3.506603 28 C 13.025911 11.906321 11.031454 5.057774 2.591640 29 C 12.175807 10.895310 10.119520 4.211404 3.510483 30 C 10.806822 9.575252 8.769480 2.826844 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031380 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605413 6.057639 7.738232 14.259481 36 H 6.276097 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709907 38 H 11.150897 10.565661 9.441629 4.076597 5.628884 39 H 13.420833 12.631429 11.591424 5.821713 3.485850 40 H 12.672197 11.238940 10.569573 4.849334 3.492373 41 H 10.207552 8.825110 8.124696 2.459585 5.652562 42 H 4.202418 2.488932 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077636 4.588705 11.855930 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845117 2.401129 20 C 4.520616 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569011 3.606990 23 C 8.837607 7.201417 5.657073 4.737060 5.834836 24 C 9.032484 7.622657 5.701285 4.792940 5.749089 25 C 10.393787 9.047221 7.018455 6.159527 7.020455 26 C 11.505104 10.018650 8.138334 7.296597 8.232900 27 C 12.768990 11.340406 9.372340 8.554135 9.425866 28 C 13.030898 11.778285 9.630713 8.835299 9.574727 29 C 12.066852 10.970580 8.710248 7.928054 8.560071 30 C 10.724684 9.600478 7.370370 6.555479 7.230847 31 C 14.403405 13.185923 11.002256 10.229110 10.927468 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905595 2.193081 2.667391 37 H 9.666011 7.921924 6.570500 5.683203 6.795837 38 H 11.479905 9.854699 8.181461 7.345165 8.375060 39 H 13.639160 12.127646 10.254037 9.444011 10.360496 40 H 12.455046 11.509481 9.161615 8.420347 8.929419 41 H 10.015122 9.052789 6.731855 5.939042 6.489734 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648286 6.065998 5.453517 4.276329 23 C 6.414819 7.599943 8.195510 7.749994 6.646286 24 C 6.522305 7.602221 7.965662 7.355237 6.286817 25 C 7.824275 8.813548 9.054548 8.386434 7.395037 26 C 8.948036 9.972100 10.306042 9.706555 8.708555 27 C 10.170812 11.131160 11.372673 10.731515 9.789329 28 C 10.405966 11.265312 11.335166 10.603474 9.740463 29 C 9.463367 10.259801 10.215271 9.413783 8.590332 30 C 8.139171 8.994092 9.019274 8.233902 7.342185 31 C 11.764642 12.575352 12.582887 11.833407 11.022357 32 H 4.978374 5.210651 5.469861 5.366280 5.076745 33 H 4.276859 5.418240 6.333572 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944763 4.863163 4.850812 3.889883 2.679489 37 H 7.269020 8.457553 9.132150 8.759005 7.673568 38 H 8.995079 10.087418 10.560413 10.046996 9.007823 39 H 11.054626 12.038417 12.340152 11.740840 10.788571 40 H 9.878084 10.576914 10.391096 9.527954 8.793547 41 H 7.470080 8.258151 8.169978 7.312055 6.456554 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732442 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330051 5.216518 4.266619 2.795670 29 C 6.468175 5.543005 4.965631 3.756592 2.421155 30 C 5.103093 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022688 11.363857 33 H 4.658940 5.297149 6.655083 7.248939 8.694853 34 H 3.871665 4.586691 6.227137 6.565208 7.933184 35 H 6.002438 7.045569 9.117702 8.853337 9.876880 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214341 4.849841 2.716133 2.745963 2.165689 39 H 8.162111 6.879150 5.061069 4.654552 3.405393 40 H 6.947155 6.183496 5.911004 4.625114 3.405617 41 H 4.466811 3.763623 4.059791 2.664935 2.146930 42 H 2.702892 3.910495 6.129691 5.934283 7.125806 43 H 2.781765 3.515351 5.260550 5.426786 6.739648 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507026 13.754076 13.966706 12.958652 11.631221 33 H 9.553131 10.903752 11.457991 10.760063 9.390040 34 H 8.942479 10.221620 10.597864 9.768395 8.423479 35 H 11.123478 12.141529 12.048834 10.912898 9.774451 36 H 6.254811 7.323530 7.309469 6.214282 4.917220 37 H 2.889558 4.222730 5.269768 5.304215 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330206 9.478092 9.586086 8.564365 7.279367 43 H 7.750537 8.999331 9.356096 8.542894 7.218612 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876820 4.161834 0.000000 34 H 11.984014 5.188042 3.807684 0.000000 35 H 13.251124 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270455 6.972082 10.037486 38 H 4.578454 12.512366 9.285252 8.859408 11.408368 39 H 2.670362 14.643660 11.625371 11.037471 13.109971 40 H 2.673952 13.296032 11.386262 10.283998 11.029151 41 H 4.597553 10.875800 8.953644 7.868386 8.912715 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770806 4.498159 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612452 2.219624 0.000000 39 H 8.326383 4.667926 2.453911 0.000000 40 H 6.535475 6.329193 4.958635 4.302111 0.000000 41 H 4.103073 4.794033 4.298845 4.958024 2.482135 42 H 2.680800 7.106751 8.503073 10.412407 8.899870 43 H 3.325793 6.093728 7.711605 9.822834 9.072580 41 42 43 41 H 0.000000 42 H 6.535888 0.000000 43 H 6.700765 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682200700 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000036 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1692 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2916 1780. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000493 0.000000008 0.000000052 2 9 -0.000000755 -0.000000497 0.000000374 3 9 -0.000000725 0.000000080 -0.000000188 4 8 -0.000000019 0.000000032 -0.000000040 5 1 0.000000043 -0.000000086 0.000000086 6 7 -0.000000521 0.000000359 -0.000000389 7 7 -0.000000741 0.000000332 -0.000000432 8 7 -0.000000435 0.000000323 -0.000000317 9 7 0.000000258 -0.000000015 0.000000031 10 7 0.000001058 -0.000000181 0.000000310 11 6 -0.000000771 0.000000389 -0.000000454 12 6 -0.000000351 0.000000356 -0.000000380 13 6 -0.000000278 0.000000311 -0.000000313 14 6 -0.000000214 0.000000093 -0.000000092 15 6 -0.000000496 -0.000000030 -0.000000000 16 6 -0.000000522 -0.000000220 0.000000127 17 6 -0.000000761 -0.000000387 0.000000227 18 6 -0.000000969 -0.000000382 0.000000214 19 6 -0.000000918 -0.000000217 0.000000107 20 6 -0.000000735 -0.000000068 -0.000000025 21 6 -0.000000103 0.000000025 -0.000000047 22 6 0.000000181 0.000000070 -0.000000031 23 6 0.000000671 -0.000000022 0.000000109 24 6 0.000000508 -0.000000021 0.000000083 25 6 0.000000667 -0.000000060 0.000000145 26 6 0.000000945 -0.000000069 0.000000186 27 6 0.000001071 -0.000000084 0.000000241 28 6 0.000000862 -0.000000122 0.000000224 29 6 0.000000541 -0.000000121 0.000000176 30 6 0.000000457 -0.000000080 0.000000144 31 6 0.000000980 -0.000000168 0.000000230 32 1 -0.000000987 0.000000371 -0.000000466 33 1 -0.000000104 0.000000357 -0.000000330 34 1 -0.000000334 -0.000000222 0.000000164 35 1 -0.000001146 -0.000000498 0.000000307 36 1 -0.000000249 0.000000060 -0.000000100 37 1 0.000000920 -0.000000041 0.000000150 38 1 0.000001107 -0.000000049 0.000000188 39 1 0.000001290 -0.000000103 0.000000257 40 1 0.000000413 -0.000000142 0.000000170 41 1 0.000000219 -0.000000077 0.000000093 42 1 -0.000000441 0.000000364 -0.000000384 43 1 -0.000000107 0.000000433 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 Search for a local minimum. Step number 64 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 64 DE= -1.68D-11 DEPred=-3.33D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00091 0.00328 0.00441 0.00489 0.00837 Eigenvalues --- 0.01229 0.01506 0.01541 0.01710 0.01798 Eigenvalues --- 0.01829 0.01889 0.01952 0.02034 0.02071 Eigenvalues --- 0.02076 0.02092 0.02138 0.02141 0.02148 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02244 Eigenvalues --- 0.02302 0.02326 0.02387 0.02491 0.02520 Eigenvalues --- 0.02552 0.03525 0.04172 0.04787 0.04894 Eigenvalues --- 0.05525 0.06221 0.06467 0.07254 0.07354 Eigenvalues --- 0.07797 0.08265 0.09458 0.12532 0.12773 Eigenvalues --- 0.15364 0.15646 0.15834 0.15896 0.15970 Eigenvalues --- 0.15989 0.16003 0.16007 0.16025 0.16087 Eigenvalues --- 0.16250 0.16470 0.19069 0.20912 0.22033 Eigenvalues --- 0.22567 0.22941 0.23153 0.23392 0.23675 Eigenvalues --- 0.23880 0.24368 0.24463 0.24882 0.24937 Eigenvalues --- 0.25065 0.25086 0.25363 0.25859 0.26124 Eigenvalues --- 0.27344 0.28497 0.32256 0.33699 0.34268 Eigenvalues --- 0.34385 0.34782 0.34957 0.35240 0.35330 Eigenvalues --- 0.35364 0.35384 0.35454 0.35561 0.35826 Eigenvalues --- 0.35885 0.35968 0.36452 0.36738 0.39738 Eigenvalues --- 0.40395 0.40739 0.41108 0.41875 0.42495 Eigenvalues --- 0.43612 0.43856 0.44631 0.45515 0.45804 Eigenvalues --- 0.46223 0.46624 0.46804 0.47284 0.48908 Eigenvalues --- 0.49291 0.50541 0.51642 0.52434 0.52525 Eigenvalues --- 0.53168 0.54512 0.54774 0.56160 0.56989 Eigenvalues --- 0.60285 0.66374 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.11140737D-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= 9.06064708D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004295 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 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-0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06677 0.00000 0.00000 0.00006 0.00006 -3.06670 D80 0.07439 0.00000 0.00000 0.00006 0.00006 0.07445 D81 0.08710 0.00000 0.00000 0.00007 0.00007 0.08717 D82 -3.05493 0.00000 0.00000 0.00007 0.00007 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.220329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191722 5.345743 7.723916 2 9 0 -0.335870 7.412554 1.483829 3 9 0 2.977738 10.159951 4.812903 4 8 0 2.744271 5.924450 5.047890 5 1 0 1.795638 5.745324 5.010043 6 7 0 5.130056 6.101389 1.596956 7 7 0 4.904453 8.157173 2.514140 8 7 0 4.749714 7.198055 3.451814 9 7 0 1.893995 7.714960 8.751448 10 7 0 -0.118782 9.171738 15.934270 11 6 0 5.130457 7.448867 1.423899 12 6 0 4.882305 5.982317 2.886140 13 6 0 4.434277 7.540904 4.813513 14 6 0 2.940644 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136095 16 6 0 1.210868 7.396438 3.246450 17 6 0 0.444869 8.101607 2.330071 18 6 0 0.410471 9.499380 2.324933 19 6 0 1.256427 10.162282 3.182612 20 6 0 2.068642 9.490687 4.049207 21 6 0 2.590305 7.835849 6.478409 22 6 0 2.218637 7.113598 7.600823 23 6 0 1.744037 5.493610 9.349323 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072039 6.430095 12.141100 27 6 0 0.716545 6.904111 13.393333 28 6 0 0.546419 8.280088 13.593530 29 6 0 0.737097 9.171736 12.529720 30 6 0 1.092034 8.687484 11.281690 31 6 0 0.179512 8.772716 14.884717 32 1 0 5.308389 7.923445 0.468543 33 1 0 4.790146 5.064127 3.447903 34 1 0 1.201958 6.313932 3.200289 35 1 0 -0.324843 10.004669 1.700601 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571479 4.612065 9.951379 38 1 0 1.206265 5.361713 12.008419 39 1 0 0.571540 6.216463 14.219349 40 1 0 0.605290 10.236656 12.687990 41 1 0 1.241780 9.368528 10.451424 42 1 0 4.693417 8.588149 4.956374 43 1 0 5.024703 6.919643 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771580 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622126 5.607737 4.199074 4.784798 7 N 6.511897 5.392308 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608024 4.760737 4.200624 4.229333 10 N 9.348079 14.558746 11.586622 11.715597 11.607931 11 C 7.262886 5.466776 4.844535 4.599026 5.184931 12 C 5.572122 5.589401 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485637 17 C 6.303955 1.341817 4.100811 4.172986 3.815613 18 C 7.040922 2.370511 3.635548 5.063719 4.818863 19 C 6.685602 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675423 22 C 1.772339 6.635698 4.198690 2.864930 2.960277 23 C 1.692405 8.359087 6.623885 4.437162 4.346880 24 C 2.558908 8.498978 6.086599 4.896956 4.846849 25 C 3.991258 9.719110 7.085329 6.355388 6.282190 26 C 4.684125 10.794668 8.440734 7.305180 7.200311 27 C 6.061926 11.966719 9.451840 8.643947 8.531517 28 C 6.765336 12.172752 9.302935 9.132773 9.036693 29 C 6.312678 11.236444 8.096068 8.399487 8.331047 30 C 5.003429 9.983107 6.897046 7.016017 6.963111 31 C 8.189640 13.479594 10.544948 10.557166 10.454001 32 H 8.306540 5.757559 5.413627 5.616147 6.140754 33 H 5.011527 5.970657 5.578124 2.736004 3.445489 34 H 4.730774 2.553061 4.532745 2.438044 1.987708 35 H 8.019913 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120313 7.691588 5.209797 5.074576 38 H 4.396402 10.832872 8.828175 7.150601 7.033619 39 H 6.750837 12.823708 10.479605 9.429830 9.302242 40 H 7.147016 11.592867 8.225047 9.030033 8.974401 41 H 4.952220 9.313032 5.952547 6.581590 6.560716 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934871 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633256 12.040085 16 C 4.444999 3.841557 3.550347 5.556359 12.880234 17 C 5.146777 4.463727 4.539429 6.594206 13.657859 18 C 5.860954 4.693953 5.039345 6.832650 13.623565 19 C 5.831824 4.216090 4.589355 6.116194 12.863793 20 C 5.183930 3.489486 3.577875 5.029392 12.088890 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481374 7.987648 6.835191 2.305284 7.769186 24 C 8.882295 8.031636 7.017597 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436601 5.387306 26 C 11.302855 10.504692 9.466718 3.717019 4.829369 27 C 12.620537 11.724572 10.732505 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175814 10.895322 10.119530 4.211407 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429430 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598651 14.031372 34 H 4.248035 4.192470 3.664903 5.766903 13.117381 35 H 6.708372 5.605410 6.057636 7.738246 14.259508 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887576 7.683284 3.342425 7.709902 38 H 11.150867 10.565630 9.441593 4.076592 5.628885 39 H 13.420809 12.631406 11.591397 5.821711 3.485850 40 H 12.672213 11.238963 10.569593 4.849338 3.492372 41 H 10.207570 8.825136 8.124721 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000501 43 H 3.981716 3.227253 2.077635 4.588697 11.855921 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765586 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948883 4.732573 3.842228 2.402669 18 C 5.224436 5.716816 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430597 3.845116 2.401129 20 C 4.520617 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646852 2.501820 1.474710 2.422805 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201409 5.657064 4.737060 5.834844 24 C 9.032480 7.622650 5.701277 4.792940 5.749096 25 C 10.393783 9.047214 7.018448 6.159527 7.020463 26 C 11.505088 10.018629 8.138310 7.296593 8.232915 27 C 12.768976 11.340387 9.372319 8.554132 9.425881 28 C 13.030896 11.778279 9.630708 8.835299 9.574735 29 C 12.066862 10.970587 8.710259 7.928057 8.560071 30 C 10.724694 9.600486 7.370383 6.555482 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927477 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815212 2.793458 2.178474 35 H 6.030670 6.685746 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921916 6.570493 5.683203 6.795844 38 H 11.479877 9.854664 8.181419 7.345157 8.375081 39 H 13.639138 12.127619 10.254006 9.444007 10.360515 40 H 12.455065 11.509497 9.161638 8.420353 8.929414 41 H 10.015144 9.052810 6.731886 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773219 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677845 4.976985 4.248977 2.985237 22 C 4.478410 5.648295 6.066007 5.453523 4.276333 23 C 6.414832 7.599959 8.195526 7.750005 6.646293 24 C 6.522317 7.602236 7.965678 7.355249 6.286824 25 C 7.824287 8.813565 9.054566 8.386448 7.395045 26 C 8.948066 9.972141 10.306082 9.706582 8.708569 27 C 10.170840 11.131198 11.372713 10.731542 9.789343 28 C 10.405979 11.265330 11.335186 10.603489 9.740473 29 C 9.463363 10.259796 10.215269 9.413784 8.590334 30 C 8.139164 8.994084 9.019268 8.233901 7.342186 31 C 11.764654 12.575370 12.582908 11.833423 11.022367 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276855 5.418236 6.333569 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863164 4.850814 3.889884 2.679489 37 H 7.269033 8.457570 9.132166 8.759017 7.673574 38 H 8.995123 10.087476 10.560469 10.047033 9.007840 39 H 11.054664 12.038470 12.340204 11.740875 10.788589 40 H 9.878069 10.576893 10.391078 9.527945 8.793545 41 H 7.470056 8.258119 8.169948 7.312038 6.456547 42 H 4.058591 5.018401 5.108665 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363854 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586698 6.227150 6.565219 7.933196 35 H 6.002442 7.045579 9.117721 8.853357 9.876902 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910491 6.129682 5.934276 7.125799 43 H 2.781764 3.515344 5.260536 5.426773 6.739636 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507012 13.754064 13.966705 12.958663 11.631232 33 H 9.553108 10.903731 11.457983 10.760068 9.390046 34 H 8.942510 10.221648 10.597875 9.768389 8.423472 35 H 11.123528 12.141578 12.048860 10.912896 9.774445 36 H 6.254806 7.323526 7.309470 6.214289 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330178 9.478068 9.586081 8.564380 7.279384 43 H 7.750499 8.999298 9.356086 8.542908 7.218628 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876812 4.161835 0.000000 34 H 11.984026 5.188039 3.807679 0.000000 35 H 13.251150 6.130478 7.322918 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511488 5.821571 37 H 6.602001 10.716992 7.270445 6.972095 10.037506 38 H 4.578455 12.512340 9.285214 8.859453 11.408437 39 H 2.670362 14.643641 11.625342 11.037510 13.110036 40 H 2.673952 13.296051 11.386277 10.283981 11.029129 41 H 4.597553 10.875821 8.953663 7.868361 8.912681 42 H 10.907859 4.578281 3.834524 4.521746 6.147318 43 H 10.729768 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535486 6.329186 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106743 8.503026 10.412371 8.899901 43 H 3.325795 6.093715 7.711543 9.822787 9.072611 41 42 43 41 H 0.000000 42 H 6.535928 0.000000 43 H 6.700807 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3679929061 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000057 0.000034 -0.000019 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 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 0.000000455 0.000000041 0.000000123 2 9 -0.000000742 -0.000000515 0.000000376 3 9 -0.000000504 0.000000251 0.000000023 4 8 -0.000000094 0.000000061 -0.000000055 5 1 0.000000062 -0.000000134 0.000000091 6 7 -0.000000548 0.000000312 -0.000000483 7 7 -0.000000732 0.000000255 -0.000000337 8 7 -0.000000459 0.000000406 -0.000000452 9 7 0.000000301 -0.000000079 -0.000000191 10 7 0.000001074 -0.000000201 0.000000252 11 6 -0.000000772 0.000000415 -0.000000390 12 6 -0.000000298 0.000000414 -0.000000279 13 6 -0.000000333 0.000000281 -0.000000349 14 6 -0.000000155 0.000000329 -0.000000034 15 6 -0.000000449 -0.000000489 0.000000104 16 6 -0.000000460 -0.000000117 0.000000150 17 6 -0.000000718 -0.000000370 0.000000263 18 6 -0.000001096 -0.000000664 0.000000119 19 6 -0.000001100 0.000000458 -0.000000087 20 6 -0.000000757 -0.000000484 -0.000000025 21 6 -0.000000165 0.000000002 -0.000000072 22 6 0.000000139 0.000000124 0.000000129 23 6 0.000000729 -0.000000104 -0.000000042 24 6 0.000000585 0.000000055 0.000000022 25 6 0.000000612 -0.000000043 0.000000179 26 6 0.000000917 -0.000000137 0.000000295 27 6 0.000000981 0.000000097 0.000000284 28 6 0.000000837 -0.000000118 0.000000319 29 6 0.000000568 -0.000000208 0.000000354 30 6 0.000000460 0.000000028 0.000000146 31 6 0.000001042 -0.000000243 0.000000034 32 1 -0.000000993 0.000000370 -0.000000480 33 1 -0.000000096 0.000000336 -0.000000330 34 1 -0.000000344 -0.000000186 0.000000184 35 1 -0.000001130 -0.000000485 0.000000341 36 1 -0.000000252 -0.000000002 -0.000000101 37 1 0.000000911 -0.000000021 0.000000149 38 1 0.000001069 -0.000000052 0.000000160 39 1 0.000001270 -0.000000092 0.000000184 40 1 0.000000459 -0.000000173 0.000000144 41 1 0.000000267 -0.000000094 0.000000104 42 1 -0.000000429 0.000000324 -0.000000400 43 1 -0.000000112 0.000000451 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000077 Search for a local minimum. Step number 65 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 65 DE= -1.96D-11 DEPred=-9.22D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00071 0.00335 0.00443 0.00531 0.00839 Eigenvalues --- 0.01228 0.01496 0.01542 0.01709 0.01799 Eigenvalues --- 0.01830 0.01880 0.01965 0.02033 0.02071 Eigenvalues --- 0.02076 0.02082 0.02127 0.02138 0.02143 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02229 Eigenvalues --- 0.02308 0.02325 0.02392 0.02492 0.02521 Eigenvalues --- 0.02549 0.03523 0.04167 0.04827 0.04905 Eigenvalues --- 0.05528 0.06231 0.06477 0.07303 0.07482 Eigenvalues --- 0.07831 0.08266 0.09455 0.12619 0.13084 Eigenvalues --- 0.15482 0.15643 0.15843 0.15898 0.15972 Eigenvalues --- 0.15990 0.16004 0.16008 0.16024 0.16092 Eigenvalues --- 0.16245 0.16512 0.19093 0.20985 0.22036 Eigenvalues --- 0.22566 0.22947 0.23230 0.23390 0.23677 Eigenvalues --- 0.23880 0.24365 0.24471 0.24882 0.24923 Eigenvalues --- 0.25067 0.25089 0.25347 0.25859 0.26115 Eigenvalues --- 0.27320 0.28500 0.32287 0.33711 0.34295 Eigenvalues --- 0.34385 0.34796 0.34958 0.35242 0.35327 Eigenvalues --- 0.35367 0.35396 0.35453 0.35562 0.35834 Eigenvalues --- 0.35886 0.35973 0.36446 0.36751 0.39745 Eigenvalues --- 0.40363 0.40871 0.41095 0.41956 0.42502 Eigenvalues --- 0.43779 0.43791 0.44643 0.45505 0.45767 Eigenvalues --- 0.46202 0.46650 0.46807 0.47400 0.48844 Eigenvalues --- 0.49246 0.50537 0.51608 0.52437 0.52489 Eigenvalues --- 0.53410 0.54531 0.55058 0.56163 0.57001 Eigenvalues --- 0.60279 0.66396 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.56653852D-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: 0.28044 0.71956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003101 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 3.34924 -0.00000 -0.00000 0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 -0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 -0.00000 0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 -0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 -0.00000 0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 -0.00000 0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 -0.00000 0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 -0.00000 2.10943 A7 2.25715 0.00000 -0.00000 0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 0.00000 2.01206 A10 2.15056 -0.00000 -0.00000 0.00000 -0.00000 2.15056 A11 2.12054 0.00000 -0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 -0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 0.00000 2.21600 A14 2.14140 0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 -0.00000 0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 -0.00000 0.00000 1.83798 A22 1.94824 -0.00000 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0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 -0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 -0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 -0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 -0.00000 0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 -0.00001 -0.00000 -0.00001 -3.12379 D78 0.00610 -0.00000 -0.00000 0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 -0.00005 0.00000 -0.00005 -3.06675 D80 0.07445 -0.00000 -0.00005 0.00000 -0.00005 0.07441 D81 0.08717 -0.00000 -0.00005 -0.00000 -0.00005 0.08712 D82 -3.05486 -0.00000 -0.00005 0.00000 -0.00005 -3.05491 D83 -3.13876 0.00000 -0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 -0.00000 0.00000 -0.00000 0.00969 D85 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 -0.00001 -0.00000 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 -0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 -0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D104 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.087902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191737 5.345743 7.723918 2 9 0 -0.335879 7.412530 1.483845 3 9 0 2.977727 10.159951 4.812899 4 8 0 2.744289 5.924449 5.047893 5 1 0 1.795657 5.745317 5.010047 6 7 0 5.130061 6.101402 1.596950 7 7 0 4.904445 8.157185 2.514134 8 7 0 4.749718 7.198066 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118789 9.171744 15.934265 11 6 0 5.130451 7.448880 1.423892 12 6 0 4.882315 5.982329 2.886135 13 6 0 4.434283 7.540915 4.813508 14 6 0 2.940653 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396425 3.246458 17 6 0 0.444859 8.101589 2.330082 18 6 0 0.410452 9.499362 2.324943 19 6 0 1.256408 10.162270 3.182617 20 6 0 2.068632 9.490681 4.049209 21 6 0 2.590312 7.835848 6.478409 22 6 0 2.218646 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071984 6.430092 12.141086 27 6 0 0.716488 6.904109 13.393318 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737147 9.171742 12.529729 30 6 0 1.092086 8.687489 11.281700 31 6 0 0.179507 8.772720 14.884712 32 1 0 5.308376 7.923459 0.468535 33 1 0 4.790166 5.064139 3.447900 34 1 0 1.201964 6.313919 3.200298 35 1 0 -0.324869 10.004644 1.700616 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206164 5.361705 12.008396 39 1 0 0.571440 6.216458 14.219324 40 1 0 0.605381 10.236666 12.688008 41 1 0 1.241872 9.368535 10.451443 42 1 0 4.693416 8.588161 4.956369 43 1 0 5.024715 6.919657 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042653 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771577 4.444901 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607735 4.199074 4.784796 7 N 6.511901 5.392310 3.606610 4.008905 4.659534 8 N 5.312748 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608014 4.760737 4.200624 4.229332 10 N 9.348080 14.558729 11.586619 11.715598 11.607930 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589405 4.979197 3.041004 3.754282 13 C 4.279986 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021459 2.345099 3.634915 2.786263 2.485635 17 C 6.303946 1.341817 4.100811 4.172986 3.815611 18 C 7.040913 2.370511 3.635548 5.063719 4.818862 19 C 6.685596 3.603093 2.370816 4.863350 4.810381 20 C 5.540681 4.084296 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885388 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960276 23 C 1.692405 8.359072 6.623885 4.437163 4.346877 24 C 2.558908 8.498964 6.086599 4.896956 4.846847 25 C 3.991258 9.719094 7.085328 6.355388 6.282188 26 C 4.684125 10.794630 8.440736 7.305181 7.200301 27 C 6.061927 11.966684 9.451841 8.643948 8.531509 28 C 6.765337 12.172735 9.302933 9.132773 9.036692 29 C 6.312679 11.236448 8.096062 8.399488 8.331054 30 C 5.003430 9.983113 6.897040 7.016018 6.963118 31 C 8.189641 13.479577 10.544945 10.557167 10.454001 32 H 8.306543 5.757562 5.413624 5.616147 6.140752 33 H 5.011534 5.970661 5.578123 2.736006 3.445489 34 H 4.730767 2.553060 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425813 9.120298 7.691588 5.209797 5.074572 38 H 4.396403 10.832818 8.828181 7.150602 7.033602 39 H 6.750837 12.823659 10.479608 9.429830 9.302229 40 H 7.147016 11.592885 8.225038 9.030034 8.974412 41 H 4.952221 9.313059 5.952538 6.581591 6.560731 42 H 4.942773 6.223692 2.331244 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633251 12.040078 16 C 4.445002 3.841559 3.550349 5.556352 12.880224 17 C 5.146781 4.463729 4.539431 6.594197 13.657844 18 C 5.860957 4.693954 5.039347 6.832640 13.623548 19 C 5.831825 4.216090 4.589356 6.116186 12.863779 20 C 5.183930 3.489485 3.577875 5.029387 12.088882 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835197 2.305284 7.769188 24 C 8.882299 8.031639 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387306 26 C 11.302868 10.504705 9.466734 3.717020 4.829368 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025910 11.906321 11.031453 5.057774 2.591640 29 C 12.175809 10.895313 10.119523 4.211405 3.510483 30 C 10.806825 9.575256 8.769483 2.826845 4.831882 31 C 14.429433 13.256513 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031378 34 H 4.248039 4.192472 3.664906 5.766897 13.117372 35 H 6.708376 5.605412 6.057639 7.738234 14.259486 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202066 8.887580 7.683289 3.342425 7.709905 38 H 11.150889 10.565652 9.441620 4.076596 5.628884 39 H 13.420826 12.631423 11.591417 5.821713 3.485850 40 H 12.672202 11.238946 10.569579 4.849335 3.492372 41 H 10.207557 8.825117 8.124703 2.459587 5.652562 42 H 4.202418 2.488932 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588703 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816844 4.948886 4.732574 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845117 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837606 7.201415 5.657071 4.737060 5.834838 24 C 9.032483 7.622655 5.701283 4.792940 5.749090 25 C 10.393786 9.047220 7.018453 6.159527 7.020457 26 C 11.505100 10.018644 8.138328 7.296596 8.232903 27 C 12.768986 11.340401 9.372335 8.554134 9.425870 28 C 13.030897 11.778284 9.630712 8.835299 9.574729 29 C 12.066855 10.970582 8.710251 7.928055 8.560070 30 C 10.724687 9.600481 7.370374 6.555480 7.230845 31 C 14.403405 13.185922 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570498 5.683203 6.795838 38 H 11.479897 9.854689 8.181449 7.345163 8.375066 39 H 13.639154 12.127639 10.254029 9.444010 10.360501 40 H 12.455052 11.509486 9.161622 8.420349 8.929417 41 H 10.015128 9.052795 6.731864 5.939043 6.489731 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373149 1.375025 0.000000 20 C 2.401265 2.742555 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478404 5.648288 6.065999 5.453518 4.276329 23 C 6.414822 7.599946 8.195513 7.749997 6.646288 24 C 6.522307 7.602224 7.965666 7.355240 6.286818 25 C 7.824277 8.813551 9.054551 8.386437 7.395039 26 C 8.948044 9.972110 10.306052 9.706561 8.708558 27 C 10.170819 11.131169 11.372683 10.731521 9.789332 28 C 10.405968 11.265316 11.335170 10.603477 9.740465 29 C 9.463365 10.259798 10.215269 9.413781 8.590331 30 C 8.139168 8.994089 9.019271 8.233900 7.342185 31 C 11.764644 12.575355 12.582891 11.833410 11.022359 32 H 4.978374 5.210651 5.469861 5.366281 5.076746 33 H 4.276859 5.418239 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944763 4.863163 4.850812 3.889883 2.679488 37 H 7.269023 8.457557 9.132154 8.759008 7.673569 38 H 8.995091 10.087433 10.560427 10.047006 9.007827 39 H 11.054636 12.038431 12.340165 11.740848 10.788575 40 H 9.878079 10.576906 10.391089 9.527950 8.793546 41 H 7.470073 8.258141 8.169968 7.312049 6.456551 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330051 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421154 30 C 5.103094 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655080 7.248937 8.694851 34 H 3.871666 4.586693 6.227140 6.565210 7.933187 35 H 6.002438 7.045571 9.117706 8.853341 9.876884 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947157 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664935 2.146930 42 H 2.702892 3.910494 6.129689 5.934281 7.125804 43 H 2.781765 3.515350 5.260547 5.426783 6.739646 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507023 13.754073 13.966705 12.958655 11.631224 33 H 9.553125 10.903747 11.457989 10.760065 9.390042 34 H 8.942487 10.221628 10.597866 9.768392 8.423477 35 H 11.123490 12.141541 12.048839 10.912896 9.774447 36 H 6.254809 7.323529 7.309469 6.214284 4.917222 37 H 2.889558 4.222729 5.269767 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084522 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330198 9.478086 9.586085 8.564369 7.279372 43 H 7.750527 8.999323 9.356094 8.542899 7.218617 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161835 0.000000 34 H 11.984017 5.188041 3.807684 0.000000 35 H 13.251129 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716995 7.270452 6.972085 10.037491 38 H 4.578454 12.512359 9.285242 8.859420 11.408386 39 H 2.670361 14.643654 11.625363 11.037481 13.109988 40 H 2.673952 13.296037 11.386267 10.283992 11.029142 41 H 4.597553 10.875806 8.953650 7.868379 8.912704 42 H 10.907862 4.578281 3.834523 4.521747 6.147320 43 H 10.729775 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103077 4.794031 4.298845 4.958024 2.482135 42 H 2.680800 7.106749 8.503060 10.412397 8.899879 43 H 3.325794 6.093725 7.711589 9.822822 9.072589 41 42 43 41 H 0.000000 42 H 6.535900 0.000000 43 H 6.700778 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681807781 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000041 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2480 2427. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2498 1720. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 0.000000483 0.000000019 0.000000004 2 9 -0.000000793 -0.000000530 0.000000331 3 9 -0.000000860 -0.000000030 -0.000000288 4 8 -0.000000029 0.000000003 -0.000000066 5 1 0.000000054 -0.000000070 0.000000099 6 7 -0.000000549 0.000000362 -0.000000350 7 7 -0.000000720 0.000000407 -0.000000451 8 7 -0.000000443 0.000000299 -0.000000357 9 7 0.000000242 -0.000000024 0.000000070 10 7 0.000001047 -0.000000164 0.000000349 11 6 -0.000000775 0.000000362 -0.000000424 12 6 -0.000000319 0.000000311 -0.000000409 13 6 -0.000000289 0.000000347 -0.000000311 14 6 -0.000000247 0.000000035 -0.000000067 15 6 -0.000000480 0.000000135 -0.000000015 16 6 -0.000000487 -0.000000267 0.000000169 17 6 -0.000000786 -0.000000438 0.000000212 18 6 -0.000000954 -0.000000282 0.000000213 19 6 -0.000000824 -0.000000327 0.000000225 20 6 -0.000000630 0.000000039 0.000000021 21 6 -0.000000102 0.000000084 -0.000000060 22 6 0.000000193 0.000000035 -0.000000061 23 6 0.000000677 0.000000030 0.000000138 24 6 0.000000520 -0.000000048 0.000000168 25 6 0.000000653 -0.000000062 0.000000110 26 6 0.000000962 -0.000000055 0.000000147 27 6 0.000001061 -0.000000104 0.000000227 28 6 0.000000856 -0.000000095 0.000000233 29 6 0.000000560 -0.000000119 0.000000164 30 6 0.000000450 -0.000000110 0.000000147 31 6 0.000000989 -0.000000182 0.000000203 32 1 -0.000000991 0.000000371 -0.000000456 33 1 -0.000000103 0.000000368 -0.000000336 34 1 -0.000000339 -0.000000251 0.000000162 35 1 -0.000001173 -0.000000489 0.000000282 36 1 -0.000000253 0.000000056 -0.000000093 37 1 0.000000915 -0.000000036 0.000000145 38 1 0.000001110 -0.000000048 0.000000190 39 1 0.000001297 -0.000000112 0.000000267 40 1 0.000000406 -0.000000139 0.000000168 41 1 0.000000217 -0.000000076 0.000000096 42 1 -0.000000444 0.000000366 -0.000000393 43 1 -0.000000104 0.000000426 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000033 Search for a local minimum. Step number 66 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 66 DE= 1.55D-11 DEPred=-3.09D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00093 0.00331 0.00442 0.00480 0.00823 Eigenvalues --- 0.01229 0.01507 0.01541 0.01708 0.01798 Eigenvalues --- 0.01828 0.01896 0.01932 0.02033 0.02070 Eigenvalues --- 0.02076 0.02095 0.02138 0.02141 0.02158 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02266 Eigenvalues --- 0.02303 0.02329 0.02386 0.02491 0.02520 Eigenvalues --- 0.02552 0.03532 0.04182 0.04782 0.04897 Eigenvalues --- 0.05524 0.06224 0.06447 0.07242 0.07338 Eigenvalues --- 0.07788 0.08258 0.09444 0.12492 0.12758 Eigenvalues --- 0.15330 0.15643 0.15804 0.15893 0.15970 Eigenvalues --- 0.15991 0.16003 0.16007 0.16026 0.16086 Eigenvalues --- 0.16257 0.16495 0.19067 0.20866 0.22030 Eigenvalues --- 0.22584 0.22929 0.23133 0.23368 0.23673 Eigenvalues --- 0.23874 0.24362 0.24471 0.24855 0.24925 Eigenvalues --- 0.25069 0.25084 0.25349 0.25859 0.26117 Eigenvalues --- 0.27294 0.28501 0.32277 0.33713 0.34241 Eigenvalues --- 0.34364 0.34787 0.34956 0.35242 0.35334 Eigenvalues --- 0.35365 0.35385 0.35456 0.35561 0.35812 Eigenvalues --- 0.35889 0.35974 0.36397 0.36698 0.39683 Eigenvalues --- 0.40296 0.40781 0.41097 0.41881 0.42493 Eigenvalues --- 0.43528 0.43914 0.44600 0.45519 0.45806 Eigenvalues --- 0.46250 0.46613 0.46791 0.47243 0.48912 Eigenvalues --- 0.49200 0.50475 0.51641 0.52414 0.52570 Eigenvalues --- 0.53191 0.54544 0.54759 0.56142 0.56974 Eigenvalues --- 0.60258 0.66298 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.46416161D-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: 0.68083 0.31917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000990 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 3.34924 -0.00000 0.00000 -0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 0.00000 2.54629 R12 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 0.00000 2.52897 R14 2.53657 0.00000 -0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 -0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 -0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 -0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 -0.00000 0.00000 2.04350 R35 2.78012 -0.00000 -0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 -0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 -0.00000 0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 -0.00000 0.00000 0.00000 1.91569 A6 2.10943 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 0.00000 2.25715 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 -0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 -0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 -0.00000 0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 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0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 -0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 -0.00000 0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 -0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 -0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 A74 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 -0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 -0.00000 -0.00000 -0.00000 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0.08127 -0.00000 -0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 -0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 -0.00000 0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 -0.00000 0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 -0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 -0.00000 0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 -0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 0.00000 -0.04731 D71 0.08385 0.00000 -0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 -0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 -0.00000 0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.789171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345743 7.723917 2 9 0 -0.335877 7.412538 1.483841 3 9 0 2.977731 10.159951 4.812900 4 8 0 2.744283 5.924449 5.047892 5 1 0 1.795651 5.745319 5.010046 6 7 0 5.130060 6.101397 1.596953 7 7 0 4.904447 8.157181 2.514135 8 7 0 4.749717 7.198062 3.451811 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118787 9.171741 15.934266 11 6 0 5.130453 7.448875 1.423895 12 6 0 4.882312 5.982325 2.886137 13 6 0 4.434281 7.540912 4.813510 14 6 0 2.940650 7.315773 5.143661 15 6 0 2.029509 8.098633 4.136098 16 6 0 1.210867 7.396429 3.246456 17 6 0 0.444862 8.101595 2.330079 18 6 0 0.410458 9.499368 2.324940 19 6 0 1.256414 10.162275 3.182616 20 6 0 2.068636 9.490683 4.049209 21 6 0 2.590310 7.835849 6.478409 22 6 0 2.218643 7.113598 7.600823 23 6 0 1.744043 5.493610 9.349323 24 6 0 1.636488 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072001 6.430093 12.141090 27 6 0 0.716506 6.904110 13.393323 28 6 0 0.546416 8.280090 13.593527 29 6 0 0.737131 9.171740 12.529726 30 6 0 1.092069 8.687488 11.281696 31 6 0 0.179509 8.772718 14.884714 32 1 0 5.308380 7.923454 0.468537 33 1 0 4.790160 5.064135 3.447901 34 1 0 1.201962 6.313923 3.200296 35 1 0 -0.324861 10.004652 1.700612 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571489 4.612065 9.951379 38 1 0 1.206196 5.361708 12.008403 39 1 0 0.571472 6.216459 14.219332 40 1 0 0.605352 10.236663 12.688003 41 1 0 1.241843 9.368533 10.451437 42 1 0 4.693416 8.588157 4.956370 43 1 0 5.024711 6.919653 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042656 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771577 4.444902 4.574402 0.966138 0.000000 6 N 6.836993 5.622130 5.607736 4.199074 4.784797 7 N 6.511899 5.392309 3.606611 4.008905 4.659534 8 N 5.312746 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608017 4.760737 4.200624 4.229332 10 N 9.348079 14.558734 11.586620 11.715597 11.607930 11 C 7.262887 5.466779 4.844533 4.599026 5.184929 12 C 5.572125 5.589404 4.979197 3.041004 3.754283 13 C 4.279984 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521222 16 C 5.021461 2.345099 3.634915 2.786263 2.485636 17 C 6.303948 1.341817 4.100811 4.172986 3.815611 18 C 7.040915 2.370511 3.635548 5.063719 4.818862 19 C 6.685598 3.603093 2.370816 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885388 2.392391 2.675423 22 C 1.772339 6.635692 4.198690 2.864931 2.960276 23 C 1.692405 8.359076 6.623885 4.437162 4.346878 24 C 2.558908 8.498968 6.086599 4.896956 4.846848 25 C 3.991258 9.719099 7.085328 6.355388 6.282188 26 C 4.684125 10.794642 8.440735 7.305180 7.200304 27 C 6.061927 11.966694 9.451841 8.643947 8.531511 28 C 6.765336 12.172740 9.302934 9.132773 9.036692 29 C 6.312679 11.236447 8.096064 8.399488 8.331051 30 C 5.003429 9.983111 6.897042 7.016018 6.963116 31 C 8.189640 13.479581 10.544946 10.557166 10.454000 32 H 8.306541 5.757561 5.413625 5.616147 6.140752 33 H 5.011531 5.970661 5.578123 2.736005 3.445489 34 H 4.730768 2.553061 4.532745 2.438044 1.987705 35 H 8.019905 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425814 9.120302 7.691588 5.209797 5.074573 38 H 4.396403 10.832835 8.828178 7.150602 7.033607 39 H 6.750837 12.823674 10.479607 9.429829 9.302233 40 H 7.147016 11.592879 8.225041 9.030033 8.974408 41 H 4.952221 9.313050 5.952541 6.581591 6.560726 42 H 4.942771 6.223691 2.331243 3.301944 4.059760 43 H 3.934877 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042224 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689423 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633252 12.040080 16 C 4.445002 3.841558 3.550349 5.556354 12.880227 17 C 5.146780 4.463728 4.539430 6.594199 13.657848 18 C 5.860957 4.693954 5.039346 6.832643 13.623553 19 C 5.831825 4.216090 4.589356 6.116188 12.863784 20 C 5.183930 3.489485 3.577875 5.029388 12.088885 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987650 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379371 2.436602 5.387306 26 C 11.302863 10.504701 9.466729 3.717020 4.829368 27 C 12.620545 11.724579 10.732514 4.857053 3.506602 28 C 13.025909 11.906321 11.031452 5.057774 2.591640 29 C 12.175811 10.895316 10.119526 4.211406 3.510483 30 C 10.806826 9.575259 8.769486 2.826846 4.831882 31 C 14.429432 13.256513 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248039 4.192471 3.664905 5.766898 13.117374 35 H 6.708376 5.605411 6.057638 7.738238 14.259493 36 H 6.276098 4.755605 4.183010 2.555967 9.718814 37 H 9.202064 8.887578 7.683287 3.342425 7.709904 38 H 11.150881 10.565645 9.441611 4.076595 5.628884 39 H 13.420820 12.631417 11.591410 5.821712 3.485850 40 H 12.672206 11.238952 10.569584 4.849336 3.492372 41 H 10.207561 8.825124 8.124709 2.459588 5.652562 42 H 4.202418 2.488932 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845117 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606992 23 C 8.837604 7.201413 5.657068 4.737060 5.834839 24 C 9.032482 7.622653 5.701281 4.792940 5.749092 25 C 10.393785 9.047218 7.018451 6.159527 7.020458 26 C 11.505096 10.018639 8.138322 7.296594 8.232907 27 C 12.768982 11.340396 9.372330 8.554134 9.425873 28 C 13.030897 11.778282 9.630711 8.835299 9.574731 29 C 12.066857 10.970584 8.710254 7.928056 8.560070 30 C 10.724689 9.600483 7.370377 6.555481 7.230845 31 C 14.403405 13.185920 11.002254 10.229110 10.927472 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458336 3.708589 3.815213 2.793459 2.178474 35 H 6.030673 6.685749 6.197546 5.454193 3.886844 36 H 5.949396 5.255742 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795840 38 H 11.479890 9.854681 8.181440 7.345161 8.375070 39 H 13.639149 12.127632 10.254022 9.444008 10.360505 40 H 12.455056 11.509490 9.161627 8.420350 8.929416 41 H 10.015134 9.052800 6.731871 5.939045 6.489729 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766957 2.373149 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478406 5.648290 6.066001 5.453519 4.276330 23 C 6.414825 7.599950 8.195517 7.749999 6.646289 24 C 6.522310 7.602227 7.965669 7.355243 6.286820 25 C 7.824280 8.813555 9.054556 8.386440 7.395041 26 C 8.948050 9.972119 10.306061 9.706568 8.708561 27 C 10.170825 11.131178 11.372692 10.731528 9.789335 28 C 10.405971 11.265320 11.335174 10.603481 9.740467 29 C 9.463364 10.259797 10.215269 9.413782 8.590332 30 C 8.139167 8.994087 9.019270 8.233900 7.342185 31 C 11.764647 12.575359 12.582896 11.833414 11.022361 32 H 4.978373 5.210651 5.469861 5.366281 5.076747 33 H 4.276858 5.418239 6.333571 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944763 4.863163 4.850812 3.889883 2.679488 37 H 7.269025 8.457560 9.132157 8.759010 7.673570 38 H 8.995100 10.087446 10.560440 10.047014 9.007831 39 H 11.054644 12.038442 12.340177 11.740857 10.788579 40 H 9.878076 10.576902 10.391085 9.527948 8.793546 41 H 7.470067 8.258133 8.169962 7.312045 6.456550 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416182 6.330052 5.216517 4.266618 2.795670 29 C 6.468177 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363856 33 H 4.658939 5.297146 6.655077 7.248935 8.694849 34 H 3.871666 4.586694 6.227142 6.565212 7.933189 35 H 6.002439 7.045573 9.117711 8.853346 9.876890 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716134 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911002 4.625113 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910494 6.129687 5.934280 7.125803 43 H 2.781764 3.515348 5.260543 5.426780 6.739642 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717763 32 H 12.507019 13.754070 13.966705 12.958658 11.631227 33 H 9.553119 10.903741 11.457987 10.760066 9.390043 34 H 8.942494 10.221633 10.597869 9.768391 8.423475 35 H 11.123502 12.141553 12.048846 10.912896 9.774446 36 H 6.254808 7.323528 7.309470 6.214286 4.917224 37 H 2.889558 4.222729 5.269765 5.304212 4.313775 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084522 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330192 9.478080 9.586084 8.564373 7.279377 43 H 7.750518 8.999315 9.356091 8.542902 7.218621 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984019 5.188041 3.807683 0.000000 35 H 13.251136 6.130481 7.322921 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972087 10.037495 38 H 4.578454 12.512352 9.285232 8.859429 11.408402 39 H 2.670361 14.643650 11.625356 11.037489 13.110003 40 H 2.673951 13.296042 11.386270 10.283988 11.029138 41 H 4.597552 10.875811 8.953654 7.868373 8.912696 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729773 5.130875 2.770806 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326380 4.667926 2.453911 0.000000 40 H 6.535481 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958023 2.482135 42 H 2.680801 7.106747 8.503050 10.412389 8.899887 43 H 3.325794 6.093722 7.711574 9.822810 9.072596 41 42 43 41 H 0.000000 42 H 6.535910 0.000000 43 H 6.700787 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681611086 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000013 0.000008 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3329 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3162 3042. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.17D-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 0.000000486 -0.000000008 0.000000018 2 9 -0.000000735 -0.000000475 0.000000403 3 9 -0.000000705 0.000000096 -0.000000173 4 8 0.000000040 0.000000064 -0.000000049 5 1 -0.000000025 -0.000000105 0.000000093 6 7 -0.000000529 0.000000379 -0.000000411 7 7 -0.000000739 0.000000332 -0.000000416 8 7 -0.000000437 0.000000354 -0.000000348 9 7 0.000000238 0.000000062 0.000000060 10 7 0.000001062 -0.000000183 0.000000298 11 6 -0.000000774 0.000000362 -0.000000437 12 6 -0.000000337 0.000000362 -0.000000370 13 6 -0.000000311 0.000000305 -0.000000350 14 6 -0.000000176 0.000000106 -0.000000172 15 6 -0.000000523 -0.000000082 -0.000000018 16 6 -0.000000526 -0.000000215 0.000000121 17 6 -0.000000721 -0.000000299 0.000000243 18 6 -0.000000910 -0.000000293 0.000000295 19 6 -0.000001016 -0.000000484 0.000000011 20 6 -0.000000767 0.000000029 -0.000000058 21 6 -0.000000073 0.000000068 -0.000000145 22 6 0.000000157 -0.000000023 0.000000055 23 6 0.000000678 -0.000000024 0.000000132 24 6 0.000000521 -0.000000074 0.000000119 25 6 0.000000654 -0.000000059 0.000000130 26 6 0.000000944 -0.000000077 0.000000179 27 6 0.000001060 -0.000000154 0.000000207 28 6 0.000000866 -0.000000132 0.000000211 29 6 0.000000574 -0.000000082 0.000000138 30 6 0.000000470 -0.000000086 0.000000114 31 6 0.000000945 -0.000000120 0.000000358 32 1 -0.000000990 0.000000368 -0.000000460 33 1 -0.000000103 0.000000337 -0.000000324 34 1 -0.000000335 -0.000000225 0.000000166 35 1 -0.000001112 -0.000000528 0.000000344 36 1 -0.000000258 0.000000110 -0.000000081 37 1 0.000000914 -0.000000047 0.000000154 38 1 0.000001094 -0.000000056 0.000000182 39 1 0.000001275 -0.000000116 0.000000275 40 1 0.000000419 -0.000000109 0.000000181 41 1 0.000000237 -0.000000067 0.000000090 42 1 -0.000000442 0.000000375 -0.000000380 43 1 -0.000000090 0.000000415 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000027 Search for a local minimum. Step number 67 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 67 DE= -1.86D-11 DEPred=-4.79D-12 R= 3.89D+00 Trust test= 3.89D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 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 --- 0.00084 0.00327 0.00443 0.00502 0.00840 Eigenvalues --- 0.01225 0.01501 0.01541 0.01708 0.01798 Eigenvalues --- 0.01830 0.01883 0.01969 0.02036 0.02071 Eigenvalues --- 0.02076 0.02083 0.02137 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02238 Eigenvalues --- 0.02303 0.02328 0.02388 0.02492 0.02521 Eigenvalues --- 0.02554 0.03525 0.04183 0.04797 0.04896 Eigenvalues --- 0.05525 0.06208 0.06479 0.07278 0.07376 Eigenvalues --- 0.07796 0.08270 0.09458 0.12540 0.12780 Eigenvalues --- 0.15387 0.15652 0.15849 0.15898 0.15971 Eigenvalues --- 0.15989 0.16003 0.16007 0.16025 0.16088 Eigenvalues --- 0.16241 0.16464 0.19081 0.20916 0.22034 Eigenvalues --- 0.22563 0.22948 0.23135 0.23385 0.23677 Eigenvalues --- 0.23884 0.24363 0.24476 0.24891 0.24921 Eigenvalues --- 0.25064 0.25088 0.25352 0.25859 0.26131 Eigenvalues --- 0.27331 0.28486 0.32260 0.33713 0.34284 Eigenvalues --- 0.34382 0.34785 0.34959 0.35239 0.35333 Eigenvalues --- 0.35366 0.35384 0.35452 0.35562 0.35824 Eigenvalues --- 0.35887 0.35974 0.36412 0.36740 0.39764 Eigenvalues --- 0.40176 0.40736 0.41128 0.41862 0.42492 Eigenvalues --- 0.43530 0.43844 0.44672 0.45519 0.45823 Eigenvalues --- 0.46195 0.46615 0.46810 0.47247 0.48851 Eigenvalues --- 0.49261 0.50498 0.51671 0.52442 0.52460 Eigenvalues --- 0.53211 0.54482 0.54790 0.56285 0.57043 Eigenvalues --- 0.60277 0.66435 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.86209897D-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= 8.42415216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001456 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 -0.00000 2.52896 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 -0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 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2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 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0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06673 -0.00000 0.00000 -0.00002 -0.00002 -3.06675 D80 0.07442 -0.00000 0.00000 -0.00002 -0.00002 0.07440 D81 0.08714 -0.00000 0.00000 -0.00002 -0.00002 0.08712 D82 -3.05489 -0.00000 0.00000 -0.00002 -0.00002 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.234528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191739 5.345742 7.723919 2 9 0 -0.335881 7.412527 1.483848 3 9 0 2.977726 10.159951 4.812898 4 8 0 2.744291 5.924449 5.047893 5 1 0 1.795659 5.745315 5.010048 6 7 0 5.130062 6.101404 1.596949 7 7 0 4.904444 8.157187 2.514133 8 7 0 4.749718 7.198068 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171745 15.934264 11 6 0 5.130450 7.448882 1.423891 12 6 0 4.882317 5.982331 2.886134 13 6 0 4.434284 7.540916 4.813508 14 6 0 2.940654 7.315773 5.143661 15 6 0 2.029509 8.098630 4.136099 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444858 8.101587 2.330084 18 6 0 0.410449 9.499359 2.324945 19 6 0 1.256405 10.162268 3.182618 20 6 0 2.068631 9.490680 4.049209 21 6 0 2.590314 7.835848 6.478409 22 6 0 2.218648 7.113597 7.600824 23 6 0 1.744048 5.493609 9.349324 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071976 6.430091 12.141084 27 6 0 0.716479 6.904109 13.393316 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737155 9.171743 12.529730 30 6 0 1.092093 8.687490 11.281701 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308373 7.923461 0.468534 33 1 0 4.790170 5.064141 3.447899 34 1 0 1.201964 6.313917 3.200300 35 1 0 -0.324873 10.004641 1.700619 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571496 4.612064 9.951381 38 1 0 1.206149 5.361704 12.008393 39 1 0 0.571425 6.216457 14.219321 40 1 0 0.605395 10.236668 12.688011 41 1 0 1.241886 9.368536 10.451446 42 1 0 4.693416 8.588162 4.956368 43 1 0 5.024717 6.919659 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042652 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836997 5.622132 5.607734 4.199075 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760738 4.200624 4.229331 10 N 9.348080 14.558726 11.586619 11.715598 11.607929 11 C 7.262890 5.466781 4.844531 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331610 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485636 17 C 6.303945 1.341817 4.100811 4.172986 3.815611 18 C 7.040912 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370815 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198691 2.864931 2.960275 23 C 1.692405 8.359070 6.623886 4.437163 4.346876 24 C 2.558909 8.498962 6.086600 4.896956 4.846846 25 C 3.991258 9.719092 7.085328 6.355388 6.282187 26 C 4.684125 10.794625 8.440738 7.305181 7.200299 27 C 6.061927 11.966678 9.451842 8.643948 8.531507 28 C 6.765337 12.172732 9.302933 9.132774 9.036691 29 C 6.312679 11.236448 8.096062 8.399489 8.331054 30 C 5.003430 9.983114 6.897040 7.016018 6.963119 31 C 8.189641 13.479574 10.544945 10.557167 10.454000 32 H 8.306543 5.757563 5.413622 5.616147 6.140752 33 H 5.011536 5.970662 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019901 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425813 9.120295 7.691589 5.209798 5.074571 38 H 4.396403 10.832810 8.828182 7.150603 7.033599 39 H 6.750837 12.823652 10.479609 9.429830 9.302227 40 H 7.147017 11.592887 8.225037 9.030034 8.974412 41 H 4.952221 9.313063 5.952537 6.581591 6.560732 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934881 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633251 12.040077 16 C 4.445003 3.841559 3.550350 5.556351 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657842 18 C 5.860957 4.693954 5.039347 6.832639 13.623545 19 C 5.831825 4.216090 4.589355 6.116185 12.863777 20 C 5.183930 3.489484 3.577874 5.029387 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860842 1.338271 8.896393 23 C 8.481381 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303783 9.337190 8.379373 2.436601 5.387307 26 C 11.302870 10.504707 9.466737 3.717021 4.829369 27 C 12.620551 11.724585 10.732521 4.857054 3.506603 28 C 13.025911 11.906321 11.031454 5.057774 2.591640 29 C 12.175809 10.895312 10.119523 4.211405 3.510483 30 C 10.806824 9.575254 8.769482 2.826845 4.831882 31 C 14.429434 13.256513 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031380 34 H 4.248040 4.192472 3.664906 5.766895 13.117371 35 H 6.708377 5.605412 6.057639 7.738232 14.259482 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709906 38 H 11.150893 10.565656 9.441624 4.076597 5.628884 39 H 13.420830 12.631426 11.591420 5.821713 3.485850 40 H 12.672200 11.238944 10.569576 4.849334 3.492373 41 H 10.207555 8.825114 8.124700 2.459586 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588705 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430598 3.845117 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569011 3.606990 23 C 8.837607 7.201417 5.657072 4.737061 5.834838 24 C 9.032484 7.622656 5.701284 4.792940 5.749090 25 C 10.393787 9.047221 7.018454 6.159527 7.020456 26 C 11.505102 10.018647 8.138331 7.296596 8.232902 27 C 12.768988 11.340403 9.372337 8.554135 9.425868 28 C 13.030898 11.778285 9.630713 8.835299 9.574728 29 C 12.066854 10.970582 8.710250 7.928055 8.560070 30 C 10.724686 9.600480 7.370373 6.555480 7.230845 31 C 14.403405 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666011 7.921923 6.570500 5.683203 6.795838 38 H 11.479901 9.854694 8.181454 7.345164 8.375064 39 H 13.639157 12.127643 10.254033 9.444010 10.360499 40 H 12.455049 11.509484 9.161619 8.420348 8.929417 41 H 10.015126 9.052793 6.731861 5.939043 6.489732 42 H 3.737292 3.333453 1.088248 2.173989 2.829998 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478404 5.648287 6.065999 5.453517 4.276329 23 C 6.414821 7.599945 8.195512 7.749996 6.646288 24 C 6.522306 7.602222 7.965664 7.355239 6.286818 25 C 7.824276 8.813549 9.054549 8.386435 7.395038 26 C 8.948041 9.972106 10.306047 9.706559 8.708557 27 C 10.170815 11.131165 11.372678 10.731518 9.789331 28 C 10.405967 11.265314 11.335167 10.603475 9.740464 29 C 9.463365 10.259798 10.215269 9.413781 8.590331 30 C 8.139168 8.994089 9.019271 8.233900 7.342185 31 C 11.764642 12.575353 12.582888 11.833408 11.022358 32 H 4.978374 5.210651 5.469861 5.366280 5.076745 33 H 4.276860 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269022 8.457555 9.132152 8.759007 7.673569 38 H 8.995086 10.087427 10.560421 10.047002 9.007825 39 H 11.054632 12.038425 12.340159 11.740844 10.788574 40 H 9.878080 10.576908 10.391090 9.527950 8.793545 41 H 7.470075 8.258143 8.169971 7.312051 6.456552 42 H 4.058593 5.018403 5.108667 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022688 11.363857 33 H 4.658940 5.297149 6.655082 7.248939 8.694853 34 H 3.871665 4.586692 6.227139 6.565209 7.933185 35 H 6.002438 7.045570 9.117704 8.853339 9.876882 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763623 4.059790 2.664935 2.146930 42 H 2.702892 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515351 5.260549 5.426785 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507024 13.754075 13.966705 12.958654 11.631223 33 H 9.553128 10.903750 11.457991 10.760065 9.390042 34 H 8.942484 10.221624 10.597865 9.768392 8.423477 35 H 11.123485 12.141536 12.048836 10.912895 9.774447 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330201 9.478088 9.586085 8.564368 7.279370 43 H 7.750532 8.999327 9.356096 8.542898 7.218616 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876820 4.161835 0.000000 34 H 11.984015 5.188042 3.807685 0.000000 35 H 13.251126 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270454 6.972084 10.037489 38 H 4.578454 12.512362 9.285247 8.859415 11.408379 39 H 2.670362 14.643657 11.625368 11.037477 13.109980 40 H 2.673952 13.296035 11.386266 10.283993 11.029144 41 H 4.597553 10.875804 8.953648 7.868381 8.912707 42 H 10.907862 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219626 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103076 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503066 10.412401 8.899876 43 H 3.325794 6.093727 7.711596 9.822827 9.072586 41 42 43 41 H 0.000000 42 H 6.535896 0.000000 43 H 6.700773 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681722400 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000020 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2325 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3211 1007. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000481 0.000000031 0.000000040 2 9 -0.000000773 -0.000000520 0.000000350 3 9 -0.000000729 0.000000067 -0.000000180 4 8 -0.000000043 0.000000035 -0.000000052 5 1 0.000000057 -0.000000082 0.000000087 6 7 -0.000000543 0.000000356 -0.000000383 7 7 -0.000000724 0.000000373 -0.000000420 8 7 -0.000000445 0.000000325 -0.000000371 9 7 0.000000250 -0.000000028 0.000000056 10 7 0.000001058 -0.000000178 0.000000313 11 6 -0.000000774 0.000000364 -0.000000424 12 6 -0.000000324 0.000000334 -0.000000376 13 6 -0.000000286 0.000000332 -0.000000312 14 6 -0.000000236 0.000000053 -0.000000095 15 6 -0.000000460 -0.000000020 0.000000023 16 6 -0.000000503 -0.000000250 0.000000142 17 6 -0.000000777 -0.000000413 0.000000229 18 6 -0.000000986 -0.000000356 0.000000181 19 6 -0.000000884 -0.000000192 0.000000152 20 6 -0.000000714 -0.000000059 -0.000000016 21 6 -0.000000111 0.000000050 -0.000000017 22 6 0.000000187 0.000000042 -0.000000048 23 6 0.000000682 0.000000003 0.000000112 24 6 0.000000525 -0.000000020 0.000000080 25 6 0.000000654 -0.000000064 0.000000140 26 6 0.000000951 -0.000000056 0.000000160 27 6 0.000001061 -0.000000097 0.000000231 28 6 0.000000866 -0.000000122 0.000000207 29 6 0.000000557 -0.000000116 0.000000170 30 6 0.000000459 -0.000000100 0.000000143 31 6 0.000000975 -0.000000164 0.000000246 32 1 -0.000000991 0.000000374 -0.000000463 33 1 -0.000000102 0.000000361 -0.000000335 34 1 -0.000000337 -0.000000231 0.000000168 35 1 -0.000001165 -0.000000493 0.000000293 36 1 -0.000000252 0.000000057 -0.000000096 37 1 0.000000921 -0.000000026 0.000000139 38 1 0.000001102 -0.000000043 0.000000189 39 1 0.000001288 -0.000000103 0.000000261 40 1 0.000000413 -0.000000141 0.000000174 41 1 0.000000222 -0.000000079 0.000000103 42 1 -0.000000444 0.000000363 -0.000000391 43 1 -0.000000108 0.000000432 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000016 Search for a local minimum. Step number 68 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 68 DE= 0.00D+00 DEPred=-1.23D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 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 --- 0.00089 0.00327 0.00442 0.00491 0.00833 Eigenvalues --- 0.01227 0.01505 0.01541 0.01709 0.01798 Eigenvalues --- 0.01829 0.01889 0.01954 0.02035 0.02071 Eigenvalues --- 0.02076 0.02090 0.02138 0.02139 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02244 Eigenvalues --- 0.02302 0.02327 0.02388 0.02492 0.02521 Eigenvalues --- 0.02552 0.03530 0.04194 0.04794 0.04896 Eigenvalues --- 0.05525 0.06236 0.06468 0.07269 0.07347 Eigenvalues --- 0.07789 0.08263 0.09457 0.12538 0.12779 Eigenvalues --- 0.15349 0.15644 0.15837 0.15892 0.15970 Eigenvalues --- 0.15989 0.16003 0.16007 0.16026 0.16086 Eigenvalues --- 0.16249 0.16459 0.19066 0.20935 0.22031 Eigenvalues --- 0.22566 0.22937 0.23118 0.23399 0.23676 Eigenvalues --- 0.23875 0.24367 0.24480 0.24885 0.24934 Eigenvalues --- 0.25066 0.25088 0.25368 0.25859 0.26122 Eigenvalues --- 0.27357 0.28518 0.32262 0.33730 0.34259 Eigenvalues --- 0.34385 0.34785 0.34959 0.35239 0.35333 Eigenvalues --- 0.35365 0.35385 0.35454 0.35563 0.35827 Eigenvalues --- 0.35892 0.35978 0.36437 0.36751 0.39795 Eigenvalues --- 0.40440 0.40745 0.41124 0.41871 0.42498 Eigenvalues --- 0.43605 0.43870 0.44650 0.45523 0.45827 Eigenvalues --- 0.46214 0.46624 0.46809 0.47277 0.48915 Eigenvalues --- 0.49327 0.50480 0.51650 0.52442 0.52587 Eigenvalues --- 0.53136 0.54463 0.54768 0.56232 0.56989 Eigenvalues --- 0.60273 0.66396 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.77260076D-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= 8.86484903D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 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 3.34924 -0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 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D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06675 0.00000 0.00000 0.00004 0.00004 -3.06671 D80 0.07440 0.00000 0.00000 0.00004 0.00004 0.07444 D81 0.08712 0.00000 0.00000 0.00004 0.00004 0.08716 D82 -3.05491 0.00000 0.00000 0.00004 0.00004 -3.05487 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.869603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191726 5.345743 7.723916 2 9 0 -0.335873 7.412548 1.483834 3 9 0 2.977736 10.159951 4.812901 4 8 0 2.744276 5.924450 5.047891 5 1 0 1.795643 5.745322 5.010044 6 7 0 5.130058 6.101391 1.596955 7 7 0 4.904451 8.157175 2.514138 8 7 0 4.749715 7.198057 3.451813 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118784 9.171739 15.934269 11 6 0 5.130455 7.448870 1.423897 12 6 0 4.882308 5.982320 2.886139 13 6 0 4.434279 7.540907 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136096 16 6 0 1.210867 7.396435 3.246453 17 6 0 0.444866 8.101603 2.330075 18 6 0 0.410466 9.499376 2.324936 19 6 0 1.256422 10.162279 3.182613 20 6 0 2.068640 9.490685 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218639 7.113598 7.600823 23 6 0 1.744039 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072025 6.430094 12.141096 27 6 0 0.716531 6.904111 13.393329 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737109 9.171737 12.529722 30 6 0 1.092047 8.687486 11.281692 31 6 0 0.179510 8.772717 14.884716 32 1 0 5.308386 7.923448 0.468540 33 1 0 4.790152 5.064130 3.447903 34 1 0 1.201959 6.313929 3.200292 35 1 0 -0.324850 10.004663 1.700606 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571483 4.612065 9.951379 38 1 0 1.206240 5.361711 12.008414 39 1 0 0.571515 6.216461 14.219343 40 1 0 0.605312 10.236659 12.687994 41 1 0 1.241802 9.368530 10.451428 42 1 0 4.693417 8.588152 4.956372 43 1 0 5.024706 6.919647 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622129 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008906 4.659535 8 N 5.312744 5.457303 3.710160 2.862050 3.642124 9 N 2.599548 7.608021 4.760737 4.200624 4.229332 10 N 9.348079 14.558741 11.586622 11.715597 11.607930 11 C 7.262886 5.466778 4.844534 4.599026 5.184930 12 C 5.572123 5.589403 4.979198 3.041003 3.754283 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303952 1.341817 4.100811 4.172986 3.815612 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685600 3.603093 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675423 22 C 1.772339 6.635695 4.198690 2.864931 2.960276 23 C 1.692405 8.359083 6.623885 4.437162 4.346879 24 C 2.558908 8.498974 6.086599 4.896956 4.846848 25 C 3.991258 9.719105 7.085329 6.355388 6.282189 26 C 4.684125 10.794657 8.440735 7.305181 7.200308 27 C 6.061927 11.966710 9.451840 8.643948 8.531515 28 C 6.765336 12.172747 9.302935 9.132773 9.036692 29 C 6.312678 11.236444 8.096067 8.399488 8.331048 30 C 5.003429 9.983107 6.897045 7.016018 6.963112 31 C 8.189640 13.479588 10.544948 10.557167 10.454001 32 H 8.306540 5.757560 5.413626 5.616147 6.140753 33 H 5.011529 5.970659 5.578124 2.736005 3.445489 34 H 4.730772 2.553061 4.532745 2.438044 1.987707 35 H 8.019910 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120308 7.691588 5.209797 5.074574 38 H 4.396402 10.832858 8.828176 7.150602 7.033614 39 H 6.750837 12.823695 10.479606 9.429830 9.302238 40 H 7.147016 11.592870 8.225045 9.030033 8.974403 41 H 4.952220 9.313038 5.952546 6.581590 6.560719 42 H 4.942770 6.223691 2.331244 3.301944 4.059760 43 H 3.934873 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633254 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880231 17 C 5.146779 4.463728 4.539430 6.594203 13.657854 18 C 5.860956 4.693953 5.039345 6.832647 13.623560 19 C 5.831824 4.216090 4.589355 6.116191 12.863789 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481375 7.987649 6.835192 2.305284 7.769186 24 C 8.882296 8.031637 7.017598 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302858 10.504695 9.466722 3.717019 4.829369 27 C 12.620540 11.724575 10.732509 4.857053 3.506603 28 C 13.025908 11.906320 11.031451 5.057775 2.591640 29 C 12.175813 10.895320 10.119529 4.211406 3.510483 30 C 10.806829 9.575263 8.769490 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031374 34 H 4.248037 4.192471 3.664904 5.766901 13.117378 35 H 6.708374 5.605410 6.057637 7.738242 14.259501 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683286 3.342425 7.709903 38 H 11.150872 10.565635 9.441600 4.076593 5.628885 39 H 13.420813 12.631410 11.591402 5.821712 3.485850 40 H 12.672211 11.238959 10.569590 4.849337 3.492372 41 H 10.207567 8.825132 8.124717 2.459590 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000502 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201410 5.657066 4.737060 5.834842 24 C 9.032481 7.622651 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505091 10.018632 8.138314 7.296594 8.232912 27 C 12.768978 11.340390 9.372323 8.554133 9.425878 28 C 13.030896 11.778280 9.630709 8.835299 9.574733 29 C 12.066860 10.970586 8.710257 7.928057 8.560070 30 C 10.724693 9.600485 7.370381 6.555482 7.230845 31 C 14.403404 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667392 37 H 9.666007 7.921917 6.570494 5.683203 6.795842 38 H 11.479882 9.854670 8.181427 7.345159 8.375077 39 H 13.639142 12.127624 10.254012 9.444007 10.360511 40 H 12.455062 11.509495 9.161635 8.420352 8.929415 41 H 10.015140 9.052807 6.731881 5.939047 6.489725 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478408 5.648293 6.066004 5.453521 4.276332 23 C 6.414829 7.599955 8.195522 7.750003 6.646292 24 C 6.522314 7.602233 7.965675 7.355246 6.286822 25 C 7.824284 8.813561 9.054562 8.386445 7.395043 26 C 8.948060 9.972132 10.306074 9.706577 8.708566 27 C 10.170834 11.131190 11.372705 10.731536 9.789340 28 C 10.405975 11.265326 11.335181 10.603486 9.740471 29 C 9.463363 10.259796 10.215268 9.413783 8.590333 30 C 8.139165 8.994084 9.019268 8.233900 7.342186 31 C 11.764651 12.575365 12.582903 11.833420 11.022364 32 H 4.978373 5.210650 5.469860 5.366280 5.076747 33 H 4.276857 5.418238 6.333570 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269030 8.457566 9.132163 8.759014 7.673573 38 H 8.995114 10.087465 10.560458 10.047026 9.007837 39 H 11.054656 12.038459 12.340194 11.740868 10.788585 40 H 9.878071 10.576895 10.391080 9.527946 8.793545 41 H 7.470060 8.258123 8.169952 7.312040 6.456548 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658939 5.297145 6.655075 7.248932 8.694846 34 H 3.871667 4.586696 6.227146 6.565216 7.933193 35 H 6.002441 7.045577 9.117717 8.853352 9.876897 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214334 4.849837 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947161 6.183498 5.911001 4.625113 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129684 5.934277 7.125800 43 H 2.781764 3.515346 5.260539 5.426776 6.739639 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507015 13.754067 13.966705 12.958661 11.631230 33 H 9.553112 10.903735 11.457984 10.760067 9.390045 34 H 8.942503 10.221642 10.597872 9.768389 8.423472 35 H 11.123518 12.141568 12.048854 10.912895 9.774444 36 H 6.254807 7.323527 7.309470 6.214288 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330183 9.478073 9.586082 8.564378 7.279382 43 H 7.750506 8.999304 9.356088 8.542906 7.218626 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161834 0.000000 34 H 11.984023 5.188040 3.807682 0.000000 35 H 13.251144 6.130480 7.322920 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270447 6.972092 10.037502 38 H 4.578455 12.512345 9.285221 8.859444 11.408424 39 H 2.670361 14.643644 11.625347 11.037502 13.110023 40 H 2.673952 13.296048 11.386274 10.283983 11.029131 41 H 4.597553 10.875818 8.953660 7.868364 8.912685 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612444 2.219631 0.000000 39 H 8.326379 4.667927 2.453912 0.000000 40 H 6.535484 6.329187 4.958635 4.302111 0.000000 41 H 4.103085 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503035 10.412378 8.899896 43 H 3.325794 6.093718 7.711554 9.822795 9.072606 41 42 43 41 H 0.000000 42 H 6.535922 0.000000 43 H 6.700800 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680507907 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000038 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 1648. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2490 1705. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 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 0.000000474 0.000000007 0.000000046 2 9 -0.000000760 -0.000000507 0.000000368 3 9 -0.000000727 0.000000071 -0.000000174 4 8 -0.000000014 0.000000053 -0.000000056 5 1 0.000000027 -0.000000098 0.000000101 6 7 -0.000000543 0.000000362 -0.000000405 7 7 -0.000000731 0.000000358 -0.000000421 8 7 -0.000000447 0.000000335 -0.000000375 9 7 0.000000240 -0.000000012 0.000000023 10 7 0.000001060 -0.000000182 0.000000301 11 6 -0.000000771 0.000000366 -0.000000422 12 6 -0.000000317 0.000000351 -0.000000369 13 6 -0.000000316 0.000000311 -0.000000325 14 6 -0.000000182 0.000000102 -0.000000140 15 6 -0.000000485 -0.000000096 0.000000048 16 6 -0.000000501 -0.000000219 0.000000133 17 6 -0.000000737 -0.000000378 0.000000229 18 6 -0.000000967 -0.000000347 0.000000241 19 6 -0.000000954 -0.000000230 0.000000076 20 6 -0.000000710 -0.000000046 -0.000000042 21 6 -0.000000111 0.000000084 -0.000000097 22 6 0.000000161 0.000000016 0.000000046 23 6 0.000000689 0.000000003 0.000000094 24 6 0.000000548 -0.000000046 0.000000123 25 6 0.000000640 -0.000000059 0.000000125 26 6 0.000000957 -0.000000069 0.000000158 27 6 0.000001046 -0.000000140 0.000000224 28 6 0.000000866 -0.000000131 0.000000207 29 6 0.000000579 -0.000000083 0.000000151 30 6 0.000000464 -0.000000103 0.000000122 31 6 0.000000961 -0.000000139 0.000000314 32 1 -0.000000992 0.000000370 -0.000000462 33 1 -0.000000102 0.000000351 -0.000000327 34 1 -0.000000340 -0.000000230 0.000000170 35 1 -0.000001145 -0.000000506 0.000000318 36 1 -0.000000254 0.000000070 -0.000000092 37 1 0.000000916 -0.000000028 0.000000138 38 1 0.000001090 -0.000000045 0.000000189 39 1 0.000001279 -0.000000108 0.000000265 40 1 0.000000419 -0.000000126 0.000000179 41 1 0.000000236 -0.000000073 0.000000104 42 1 -0.000000439 0.000000363 -0.000000390 43 1 -0.000000100 0.000000426 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 Search for a local minimum. Step number 69 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 69 DE= -6.37D-12 DEPred=-3.87D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 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 --- 0.00086 0.00326 0.00444 0.00498 0.00834 Eigenvalues --- 0.01226 0.01504 0.01541 0.01708 0.01798 Eigenvalues --- 0.01830 0.01885 0.01962 0.02035 0.02071 Eigenvalues --- 0.02076 0.02089 0.02137 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02240 Eigenvalues --- 0.02303 0.02327 0.02390 0.02492 0.02521 Eigenvalues --- 0.02553 0.03529 0.04200 0.04798 0.04897 Eigenvalues --- 0.05525 0.06219 0.06473 0.07278 0.07355 Eigenvalues --- 0.07788 0.08266 0.09457 0.12547 0.12788 Eigenvalues --- 0.15368 0.15645 0.15843 0.15893 0.15970 Eigenvalues --- 0.15990 0.16003 0.16007 0.16026 0.16091 Eigenvalues --- 0.16246 0.16470 0.19075 0.20937 0.22032 Eigenvalues --- 0.22564 0.22944 0.23115 0.23397 0.23677 Eigenvalues --- 0.23878 0.24365 0.24483 0.24888 0.24938 Eigenvalues --- 0.25068 0.25089 0.25377 0.25859 0.26129 Eigenvalues --- 0.27352 0.28510 0.32262 0.33734 0.34276 Eigenvalues --- 0.34385 0.34783 0.34958 0.35240 0.35334 Eigenvalues --- 0.35365 0.35385 0.35454 0.35563 0.35826 Eigenvalues --- 0.35894 0.35979 0.36435 0.36753 0.39795 Eigenvalues --- 0.40383 0.40763 0.41141 0.41868 0.42498 Eigenvalues --- 0.43627 0.43878 0.44658 0.45521 0.45829 Eigenvalues --- 0.46209 0.46623 0.46810 0.47275 0.48903 Eigenvalues --- 0.49314 0.50476 0.51663 0.52443 0.52516 Eigenvalues --- 0.53161 0.54511 0.54777 0.56262 0.57004 Eigenvalues --- 0.60271 0.66406 1.26803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.21949708D-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= 8.55459535D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00002 -0.00002 -3.06673 D80 0.07444 -0.00000 0.00000 -0.00002 -0.00002 0.07442 D81 0.08716 -0.00000 0.00000 -0.00002 -0.00002 0.08714 D82 -3.05487 -0.00000 0.00000 -0.00002 -0.00002 -3.05489 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.045999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191733 5.345743 7.723918 2 9 0 -0.335878 7.412537 1.483843 3 9 0 2.977732 10.159951 4.812900 4 8 0 2.744284 5.924449 5.047892 5 1 0 1.795652 5.745319 5.010047 6 7 0 5.130060 6.101397 1.596952 7 7 0 4.904446 8.157181 2.514135 8 7 0 4.749717 7.198063 3.451810 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118788 9.171742 15.934266 11 6 0 5.130452 7.448876 1.423894 12 6 0 4.882313 5.982325 2.886136 13 6 0 4.434282 7.540912 4.813509 14 6 0 2.940651 7.315773 5.143661 15 6 0 2.029509 8.098633 4.136098 16 6 0 1.210867 7.396429 3.246457 17 6 0 0.444861 8.101595 2.330080 18 6 0 0.410457 9.499367 2.324942 19 6 0 1.256413 10.162274 3.182616 20 6 0 2.068636 9.490682 4.049209 21 6 0 2.590311 7.835849 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744044 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071999 6.430092 12.141090 27 6 0 0.716504 6.904110 13.393322 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737132 9.171740 12.529726 30 6 0 1.092071 8.687488 11.281696 31 6 0 0.179507 8.772719 14.884713 32 1 0 5.308378 7.923454 0.468536 33 1 0 4.790162 5.064135 3.447901 34 1 0 1.201961 6.313923 3.200297 35 1 0 -0.324863 10.004652 1.700614 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571490 4.612065 9.951379 38 1 0 1.206193 5.361707 12.008403 39 1 0 0.571468 6.216459 14.219331 40 1 0 0.605355 10.236664 12.688003 41 1 0 1.241846 9.368533 10.451438 42 1 0 4.693417 8.588157 4.956370 43 1 0 5.024712 6.919653 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042655 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784798 7 N 6.511900 5.392309 3.606610 4.008905 4.659535 8 N 5.312747 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608016 4.760738 4.200624 4.229331 10 N 9.348080 14.558732 11.586621 11.715598 11.607929 11 C 7.262888 5.466780 4.844532 4.599026 5.184930 12 C 5.572126 5.589406 4.979197 3.041004 3.754284 13 C 4.279984 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303948 1.341817 4.100811 4.172986 3.815612 18 C 7.040915 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675422 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359075 6.623886 4.437163 4.346877 24 C 2.558908 8.498967 6.086600 4.896956 4.846847 25 C 3.991258 9.719097 7.085329 6.355388 6.282187 26 C 4.684125 10.794639 8.440736 7.305181 7.200303 27 C 6.061927 11.966692 9.451841 8.643948 8.531510 28 C 6.765337 12.172738 9.302935 9.132773 9.036691 29 C 6.312679 11.236445 8.096065 8.399488 8.331051 30 C 5.003429 9.983110 6.897043 7.016018 6.963115 31 C 8.189640 13.479579 10.544947 10.557167 10.454000 32 H 8.306541 5.757561 5.413624 5.616146 6.140752 33 H 5.011532 5.970662 5.578123 2.736006 3.445490 34 H 4.730768 2.553061 4.532745 2.438044 1.987706 35 H 8.019904 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218004 3.374497 3.640195 37 H 2.425814 9.120300 7.691588 5.209797 5.074572 38 H 4.396403 10.832832 8.828180 7.150602 7.033605 39 H 6.750837 12.823671 10.479608 9.429830 9.302232 40 H 7.147016 11.592878 8.225041 9.030033 8.974407 41 H 4.952221 9.313050 5.952542 6.581591 6.560725 42 H 4.942772 6.223692 2.331243 3.301944 4.059760 43 H 3.934878 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689423 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633252 12.040079 16 C 4.445002 3.841558 3.550349 5.556353 12.880226 17 C 5.146781 4.463728 4.539431 6.594198 13.657847 18 C 5.860957 4.693954 5.039347 6.832642 13.623551 19 C 5.831825 4.216089 4.589355 6.116188 12.863783 20 C 5.183930 3.489484 3.577875 5.029388 12.088884 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337189 8.379371 2.436601 5.387306 26 C 11.302864 10.504702 9.466730 3.717020 4.829369 27 C 12.620546 11.724580 10.732515 4.857053 3.506603 28 C 13.025909 11.906321 11.031453 5.057774 2.591640 29 C 12.175811 10.895316 10.119526 4.211405 3.510483 30 C 10.806827 9.575259 8.769486 2.826846 4.831882 31 C 14.429433 13.256514 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248039 4.192471 3.664906 5.766897 13.117373 35 H 6.708377 5.605411 6.057639 7.738236 14.259490 36 H 6.276098 4.755605 4.183011 2.555967 9.718814 37 H 9.202065 8.887579 7.683288 3.342425 7.709905 38 H 11.150883 10.565646 9.441612 4.076595 5.628884 39 H 13.420822 12.631418 11.591412 5.821712 3.485850 40 H 12.672206 11.238952 10.569583 4.849336 3.492372 41 H 10.207561 8.825123 8.124709 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588702 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837605 7.201414 5.657069 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749091 25 C 10.393786 9.047219 7.018452 6.159527 7.020458 26 C 11.505097 10.018640 8.138323 7.296595 8.232906 27 C 12.768983 11.340397 9.372331 8.554134 9.425872 28 C 13.030897 11.778283 9.630712 8.835299 9.574730 29 C 12.066857 10.970584 8.710254 7.928056 8.560070 30 C 10.724689 9.600483 7.370377 6.555481 7.230845 31 C 14.403405 13.185922 11.002255 10.229111 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666009 7.921920 6.570497 5.683203 6.795840 38 H 11.479892 9.854683 8.181441 7.345161 8.375070 39 H 13.639150 12.127634 10.254023 9.444009 10.360504 40 H 12.455056 11.509490 9.161627 8.420350 8.929416 41 H 10.015133 9.052800 6.731871 5.939045 6.489728 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066001 5.453519 4.276330 23 C 6.414824 7.599949 8.195516 7.749999 6.646289 24 C 6.522309 7.602226 7.965668 7.355242 6.286820 25 C 7.824279 8.813554 9.054554 8.386439 7.395040 26 C 8.948049 9.972117 10.306059 9.706567 8.708561 27 C 10.170823 11.131176 11.372690 10.731526 9.789335 28 C 10.405970 11.265319 11.335173 10.603479 9.740467 29 C 9.463363 10.259796 10.215267 9.413781 8.590332 30 C 8.139166 8.994086 9.019268 8.233900 7.342185 31 C 11.764646 12.575358 12.582894 11.833413 11.022361 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269025 8.457559 9.132156 8.759010 7.673570 38 H 8.995099 10.087444 10.560438 10.047013 9.007830 39 H 11.054643 12.038440 12.340175 11.740855 10.788579 40 H 9.878075 10.576901 10.391084 9.527947 8.793545 41 H 7.470067 8.258133 8.169961 7.312045 6.456550 42 H 4.058592 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732441 3.020365 2.508477 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468177 5.543006 4.965629 3.756591 2.421154 30 C 5.103095 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655079 7.248936 8.694850 34 H 3.871665 4.586693 6.227141 6.565211 7.933188 35 H 6.002439 7.045572 9.117709 8.853344 9.876888 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716134 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911003 4.625114 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129687 5.934280 7.125803 43 H 2.781765 3.515349 5.260544 5.426781 6.739644 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507020 13.754071 13.966705 12.958658 11.631227 33 H 9.553120 10.903743 11.457988 10.760066 9.390044 34 H 8.942492 10.221632 10.597867 9.768390 8.423474 35 H 11.123499 12.141550 12.048843 10.912894 9.774444 36 H 6.254809 7.323528 7.309470 6.214286 4.917223 37 H 2.889558 4.222729 5.269766 5.304212 4.313776 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330193 9.478081 9.586085 8.564373 7.279377 43 H 7.750520 8.999316 9.356093 8.542902 7.218621 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876817 4.161834 0.000000 34 H 11.984018 5.188041 3.807685 0.000000 35 H 13.251133 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821569 37 H 6.602003 10.716994 7.270451 6.972086 10.037494 38 H 4.578454 12.512353 9.285234 8.859428 11.408399 39 H 2.670362 14.643651 11.625358 11.037488 13.109999 40 H 2.673952 13.296042 11.386270 10.283987 11.029136 41 H 4.597553 10.875811 8.953654 7.868372 8.912695 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729774 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535480 6.329189 4.958635 4.302111 0.000000 41 H 4.103080 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503051 10.412390 8.899887 43 H 3.325794 6.093723 7.711576 9.822812 9.072596 41 42 43 41 H 0.000000 42 H 6.535909 0.000000 43 H 6.700787 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681338172 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2306 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 0.000000478 0.000000019 0.000000049 2 9 -0.000000757 -0.000000502 0.000000371 3 9 -0.000000695 0.000000105 -0.000000158 4 8 0.000000001 0.000000062 -0.000000043 5 1 0.000000010 -0.000000099 0.000000085 6 7 -0.000000534 0.000000371 -0.000000406 7 7 -0.000000728 0.000000340 -0.000000407 8 7 -0.000000442 0.000000345 -0.000000354 9 7 0.000000253 0.000000003 0.000000049 10 7 0.000001063 -0.000000185 0.000000295 11 6 -0.000000776 0.000000359 -0.000000437 12 6 -0.000000334 0.000000357 -0.000000363 13 6 -0.000000294 0.000000317 -0.000000330 14 6 -0.000000217 0.000000086 -0.000000111 15 6 -0.000000483 -0.000000081 -0.000000004 16 6 -0.000000509 -0.000000222 0.000000139 17 6 -0.000000751 -0.000000343 0.000000248 18 6 -0.000000966 -0.000000383 0.000000213 19 6 -0.000000965 -0.000000232 0.000000064 20 6 -0.000000744 -0.000000083 -0.000000024 21 6 -0.000000096 0.000000045 -0.000000058 22 6 0.000000179 0.000000025 -0.000000014 23 6 0.000000687 -0.000000028 0.000000105 24 6 0.000000516 -0.000000024 0.000000070 25 6 0.000000658 -0.000000062 0.000000146 26 6 0.000000942 -0.000000065 0.000000186 27 6 0.000001062 -0.000000098 0.000000225 28 6 0.000000865 -0.000000129 0.000000216 29 6 0.000000556 -0.000000115 0.000000175 30 6 0.000000463 -0.000000083 0.000000135 31 6 0.000000968 -0.000000152 0.000000271 32 1 -0.000000989 0.000000372 -0.000000465 33 1 -0.000000102 0.000000346 -0.000000330 34 1 -0.000000336 -0.000000224 0.000000165 35 1 -0.000001136 -0.000000504 0.000000317 36 1 -0.000000255 0.000000069 -0.000000092 37 1 0.000000919 -0.000000035 0.000000147 38 1 0.000001100 -0.000000051 0.000000185 39 1 0.000001284 -0.000000104 0.000000261 40 1 0.000000416 -0.000000133 0.000000175 41 1 0.000000227 -0.000000075 0.000000095 42 1 -0.000000443 0.000000366 -0.000000386 43 1 -0.000000098 0.000000427 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 70 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 70 DE= 2.27D-12 DEPred=-1.05D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 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 --- 0.00088 0.00327 0.00444 0.00491 0.00832 Eigenvalues --- 0.01225 0.01505 0.01541 0.01708 0.01798 Eigenvalues --- 0.01829 0.01886 0.01958 0.02035 0.02071 Eigenvalues --- 0.02076 0.02090 0.02138 0.02139 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02243 Eigenvalues --- 0.02302 0.02328 0.02390 0.02492 0.02521 Eigenvalues --- 0.02552 0.03531 0.04209 0.04794 0.04897 Eigenvalues --- 0.05525 0.06227 0.06469 0.07271 0.07347 Eigenvalues --- 0.07785 0.08265 0.09456 0.12538 0.12775 Eigenvalues --- 0.15346 0.15646 0.15840 0.15891 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16026 0.16091 Eigenvalues --- 0.16248 0.16462 0.19070 0.20937 0.22031 Eigenvalues --- 0.22564 0.22943 0.23098 0.23395 0.23676 Eigenvalues --- 0.23878 0.24364 0.24487 0.24887 0.24945 Eigenvalues --- 0.25068 0.25088 0.25386 0.25859 0.26128 Eigenvalues --- 0.27361 0.28517 0.32258 0.33740 0.34274 Eigenvalues --- 0.34386 0.34786 0.34959 0.35240 0.35334 Eigenvalues --- 0.35365 0.35386 0.35454 0.35564 0.35829 Eigenvalues --- 0.35894 0.35982 0.36441 0.36758 0.39803 Eigenvalues --- 0.40445 0.40757 0.41134 0.41875 0.42499 Eigenvalues --- 0.43637 0.43865 0.44651 0.45522 0.45830 Eigenvalues --- 0.46206 0.46620 0.46808 0.47272 0.48919 Eigenvalues --- 0.49321 0.50466 0.51652 0.52445 0.52551 Eigenvalues --- 0.53137 0.54507 0.54782 0.56274 0.57004 Eigenvalues --- 0.60268 0.66408 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.04971734D-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= 8.84650644D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09683 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-0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06673 0.00000 0.00000 0.00002 0.00002 -3.06671 D80 0.07442 0.00000 0.00000 0.00002 0.00002 0.07445 D81 0.08714 0.00000 0.00000 0.00002 0.00002 0.08716 D82 -3.05489 0.00000 0.00000 0.00002 0.00002 -3.05487 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.175094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191726 5.345743 7.723916 2 9 0 -0.335873 7.412549 1.483835 3 9 0 2.977737 10.159951 4.812902 4 8 0 2.744276 5.924450 5.047891 5 1 0 1.795643 5.745322 5.010045 6 7 0 5.130057 6.101391 1.596955 7 7 0 4.904451 8.157175 2.514138 8 7 0 4.749715 7.198057 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118785 9.171739 15.934268 11 6 0 5.130455 7.448869 1.423897 12 6 0 4.882308 5.982319 2.886139 13 6 0 4.434279 7.540906 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136096 16 6 0 1.210867 7.396435 3.246453 17 6 0 0.444866 8.101604 2.330075 18 6 0 0.410466 9.499377 2.324936 19 6 0 1.256423 10.162280 3.182614 20 6 0 2.068641 9.490686 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218639 7.113598 7.600823 23 6 0 1.744039 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072027 6.430094 12.141097 27 6 0 0.716532 6.904111 13.393330 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737107 9.171737 12.529722 30 6 0 1.092045 8.687485 11.281691 31 6 0 0.179510 8.772717 14.884715 32 1 0 5.308385 7.923448 0.468540 33 1 0 4.790152 5.064129 3.447902 34 1 0 1.201959 6.313929 3.200292 35 1 0 -0.324850 10.004664 1.700607 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571482 4.612065 9.951379 38 1 0 1.206243 5.361711 12.008414 39 1 0 0.571518 6.216462 14.219344 40 1 0 0.605309 10.236659 12.687994 41 1 0 1.241799 9.368529 10.451428 42 1 0 4.693418 8.588151 4.956372 43 1 0 5.024706 6.919646 5.492262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622129 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008905 4.659535 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608021 4.760737 4.200624 4.229332 10 N 9.348079 14.558740 11.586622 11.715597 11.607930 11 C 7.262886 5.466778 4.844534 4.599026 5.184930 12 C 5.572123 5.589403 4.979198 3.041004 3.754284 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303952 1.341817 4.100811 4.172986 3.815612 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685600 3.603092 2.370816 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635695 4.198690 2.864931 2.960276 23 C 1.692405 8.359083 6.623885 4.437163 4.346879 24 C 2.558908 8.498974 6.086599 4.896956 4.846848 25 C 3.991258 9.719105 7.085329 6.355388 6.282189 26 C 4.684125 10.794658 8.440735 7.305181 7.200308 27 C 6.061927 11.966710 9.451840 8.643948 8.531515 28 C 6.765336 12.172746 9.302935 9.132773 9.036692 29 C 6.312678 11.236443 8.096067 8.399488 8.331048 30 C 5.003429 9.983106 6.897045 7.016018 6.963112 31 C 8.189640 13.479588 10.544948 10.557167 10.454001 32 H 8.306540 5.757560 5.413626 5.616147 6.140753 33 H 5.011529 5.970660 5.578124 2.736005 3.445490 34 H 4.730772 2.553061 4.532745 2.438044 1.987707 35 H 8.019910 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120308 7.691588 5.209797 5.074574 38 H 4.396402 10.832859 8.828176 7.150602 7.033614 39 H 6.750837 12.823696 10.479606 9.429830 9.302239 40 H 7.147016 11.592868 8.225045 9.030033 8.974402 41 H 4.952220 9.313036 5.952546 6.581590 6.560718 42 H 4.942770 6.223691 2.331244 3.301944 4.059760 43 H 3.934873 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689422 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633254 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880231 17 C 5.146779 4.463727 4.539430 6.594203 13.657854 18 C 5.860956 4.693953 5.039346 6.832647 13.623559 19 C 5.831825 4.216090 4.589355 6.116191 12.863789 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481375 7.987649 6.835193 2.305284 7.769186 24 C 8.882296 8.031637 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302858 10.504695 9.466722 3.717019 4.829369 27 C 12.620540 11.724574 10.732509 4.857053 3.506603 28 C 13.025908 11.906320 11.031451 5.057775 2.591640 29 C 12.175813 10.895320 10.119529 4.211406 3.510483 30 C 10.806829 9.575263 8.769490 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598653 14.031374 34 H 4.248037 4.192470 3.664904 5.766901 13.117378 35 H 6.708375 5.605411 6.057638 7.738242 14.259500 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683286 3.342425 7.709903 38 H 11.150872 10.565635 9.441599 4.076593 5.628885 39 H 13.420813 12.631410 11.591402 5.821712 3.485850 40 H 12.672211 11.238959 10.569591 4.849337 3.492372 41 H 10.207568 8.825132 8.124718 2.459590 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201411 5.657066 4.737060 5.834842 24 C 9.032481 7.622651 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505091 10.018632 8.138314 7.296594 8.232912 27 C 12.768978 11.340390 9.372323 8.554133 9.425878 28 C 13.030897 11.778281 9.630709 8.835299 9.574733 29 C 12.066861 10.970586 8.710258 7.928057 8.560070 30 C 10.724693 9.600485 7.370382 6.555482 7.230845 31 C 14.403405 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921917 6.570494 5.683203 6.795842 38 H 11.479881 9.854670 8.181426 7.345159 8.375077 39 H 13.639142 12.127624 10.254012 9.444007 10.360511 40 H 12.455063 11.509495 9.161635 8.420352 8.929414 41 H 10.015141 9.052807 6.731882 5.939047 6.489725 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976984 4.248976 2.985237 22 C 4.478408 5.648293 6.066004 5.453521 4.276332 23 C 6.414829 7.599955 8.195522 7.750003 6.646292 24 C 6.522314 7.602232 7.965674 7.355246 6.286822 25 C 7.824284 8.813560 9.054561 8.386444 7.395043 26 C 8.948060 9.972133 10.306074 9.706577 8.708566 27 C 10.170834 11.131191 11.372705 10.731536 9.789340 28 C 10.405975 11.265326 11.335181 10.603485 9.740470 29 C 9.463362 10.259795 10.215267 9.413782 8.590333 30 C 8.139164 8.994083 9.019267 8.233899 7.342185 31 C 11.764651 12.575365 12.582902 11.833419 11.022364 32 H 4.978373 5.210650 5.469860 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269030 8.457566 9.132163 8.759014 7.673573 38 H 8.995115 10.087466 10.560458 10.047026 9.007837 39 H 11.054657 12.038460 12.340194 11.740868 10.788585 40 H 9.878070 10.576894 10.391078 9.527945 8.793545 41 H 7.470059 8.258122 8.169951 7.312039 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658939 5.297145 6.655075 7.248933 8.694846 34 H 3.871667 4.586696 6.227146 6.565216 7.933193 35 H 6.002440 7.045576 9.117717 8.853352 9.876896 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214334 4.849837 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947161 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129684 5.934278 7.125801 43 H 2.781764 3.515346 5.260539 5.426776 6.739639 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507015 13.754067 13.966705 12.958662 11.631230 33 H 9.553112 10.903735 11.457985 10.760068 9.390046 34 H 8.942504 10.221643 10.597872 9.768389 8.423471 35 H 11.123518 12.141568 12.048853 10.912894 9.774443 36 H 6.254807 7.323527 7.309470 6.214288 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330183 9.478073 9.586083 8.564379 7.279383 43 H 7.750505 8.999304 9.356088 8.542907 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876814 4.161835 0.000000 34 H 11.984023 5.188040 3.807682 0.000000 35 H 13.251143 6.130480 7.322921 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716992 7.270447 6.972092 10.037501 38 H 4.578455 12.512344 9.285221 8.859445 11.408424 39 H 2.670362 14.643644 11.625347 11.037502 13.110024 40 H 2.673952 13.296049 11.386275 10.283982 11.029129 41 H 4.597553 10.875818 8.953660 7.868363 8.912683 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535484 6.329187 4.958635 4.302111 0.000000 41 H 4.103086 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503034 10.412377 8.899897 43 H 3.325795 6.093718 7.711553 9.822795 9.072607 41 42 43 41 H 0.000000 42 H 6.535923 0.000000 43 H 6.700801 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680400739 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3387. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3387. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000474 0.000000020 0.000000044 2 9 -0.000000762 -0.000000511 0.000000366 3 9 -0.000000707 0.000000088 -0.000000159 4 8 -0.000000019 0.000000049 -0.000000060 5 1 0.000000027 -0.000000098 0.000000097 6 7 -0.000000541 0.000000362 -0.000000403 7 7 -0.000000732 0.000000356 -0.000000410 8 7 -0.000000443 0.000000344 -0.000000386 9 7 0.000000247 -0.000000007 0.000000016 10 7 0.000001060 -0.000000182 0.000000301 11 6 -0.000000774 0.000000362 -0.000000418 12 6 -0.000000321 0.000000348 -0.000000364 13 6 -0.000000313 0.000000315 -0.000000331 14 6 -0.000000190 0.000000112 -0.000000120 15 6 -0.000000476 -0.000000107 0.000000042 16 6 -0.000000498 -0.000000225 0.000000140 17 6 -0.000000745 -0.000000379 0.000000231 18 6 -0.000000974 -0.000000356 0.000000223 19 6 -0.000000954 -0.000000204 0.000000079 20 6 -0.000000722 -0.000000072 -0.000000043 21 6 -0.000000112 0.000000073 -0.000000087 22 6 0.000000164 0.000000017 0.000000033 23 6 0.000000692 -0.000000009 0.000000091 24 6 0.000000547 -0.000000040 0.000000108 25 6 0.000000639 -0.000000058 0.000000135 26 6 0.000000949 -0.000000073 0.000000172 27 6 0.000001041 -0.000000111 0.000000227 28 6 0.000000862 -0.000000125 0.000000223 29 6 0.000000577 -0.000000103 0.000000174 30 6 0.000000464 -0.000000088 0.000000128 31 6 0.000000972 -0.000000154 0.000000272 32 1 -0.000000992 0.000000372 -0.000000462 33 1 -0.000000101 0.000000350 -0.000000330 34 1 -0.000000339 -0.000000228 0.000000170 35 1 -0.000001146 -0.000000503 0.000000316 36 1 -0.000000255 0.000000066 -0.000000089 37 1 0.000000915 -0.000000028 0.000000142 38 1 0.000001090 -0.000000048 0.000000184 39 1 0.000001278 -0.000000107 0.000000258 40 1 0.000000422 -0.000000131 0.000000175 41 1 0.000000237 -0.000000076 0.000000103 42 1 -0.000000441 0.000000361 -0.000000391 43 1 -0.000000100 0.000000428 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 71 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 71 DE= 1.96D-11 DEPred=-1.18D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 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 --- 0.00085 0.00327 0.00445 0.00500 0.00833 Eigenvalues --- 0.01225 0.01504 0.01541 0.01708 0.01798 Eigenvalues --- 0.01830 0.01885 0.01963 0.02035 0.02071 Eigenvalues --- 0.02076 0.02088 0.02135 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02238 Eigenvalues --- 0.02303 0.02328 0.02391 0.02492 0.02521 Eigenvalues --- 0.02552 0.03531 0.04213 0.04801 0.04898 Eigenvalues --- 0.05527 0.06228 0.06472 0.07284 0.07363 Eigenvalues --- 0.07785 0.08266 0.09456 0.12553 0.12795 Eigenvalues --- 0.15367 0.15646 0.15842 0.15891 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16026 0.16093 Eigenvalues --- 0.16246 0.16464 0.19080 0.20952 0.22031 Eigenvalues --- 0.22563 0.22945 0.23101 0.23395 0.23677 Eigenvalues --- 0.23877 0.24365 0.24491 0.24889 0.24944 Eigenvalues --- 0.25068 0.25089 0.25388 0.25859 0.26131 Eigenvalues --- 0.27356 0.28518 0.32261 0.33746 0.34279 Eigenvalues --- 0.34387 0.34789 0.34959 0.35241 0.35335 Eigenvalues --- 0.35365 0.35387 0.35454 0.35564 0.35828 Eigenvalues --- 0.35895 0.35985 0.36440 0.36768 0.39811 Eigenvalues --- 0.40426 0.40791 0.41142 0.41879 0.42500 Eigenvalues --- 0.43656 0.43874 0.44653 0.45523 0.45828 Eigenvalues --- 0.46198 0.46624 0.46809 0.47284 0.48906 Eigenvalues --- 0.49316 0.50470 0.51651 0.52444 0.52526 Eigenvalues --- 0.53167 0.54522 0.54811 0.56290 0.57007 Eigenvalues --- 0.60266 0.66421 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.91544788D-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= 8.45323907D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 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D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00003 -0.00003 -3.06674 D80 0.07445 -0.00000 0.00000 -0.00003 -0.00003 0.07441 D81 0.08716 -0.00000 0.00000 -0.00004 -0.00004 0.08713 D82 -3.05487 -0.00000 0.00000 -0.00003 -0.00003 -3.05490 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.365993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191736 5.345743 7.723918 2 9 0 -0.335880 7.412531 1.483846 3 9 0 2.977729 10.159951 4.812899 4 8 0 2.744288 5.924449 5.047893 5 1 0 1.795656 5.745317 5.010048 6 7 0 5.130061 6.101401 1.596950 7 7 0 4.904445 8.157184 2.514133 8 7 0 4.749718 7.198066 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118789 9.171743 15.934265 11 6 0 5.130451 7.448879 1.423892 12 6 0 4.882315 5.982328 2.886135 13 6 0 4.434283 7.540914 4.813508 14 6 0 2.940653 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396426 3.246459 17 6 0 0.444859 8.101590 2.330083 18 6 0 0.410453 9.499363 2.324944 19 6 0 1.256409 10.162271 3.182617 20 6 0 2.068633 9.490681 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218646 7.113597 7.600823 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071987 6.430092 12.141087 27 6 0 0.716491 6.904109 13.393319 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737144 9.171741 12.529729 30 6 0 1.092083 8.687489 11.281699 31 6 0 0.179507 8.772720 14.884713 32 1 0 5.308376 7.923458 0.468535 33 1 0 4.790166 5.064138 3.447900 34 1 0 1.201963 6.313920 3.200299 35 1 0 -0.324868 10.004646 1.700617 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571493 4.612064 9.951380 38 1 0 1.206170 5.361706 12.008397 39 1 0 0.571445 6.216458 14.219325 40 1 0 0.605376 10.236666 12.688007 41 1 0 1.241867 9.368535 10.451442 42 1 0 4.693417 8.588160 4.956368 43 1 0 5.024715 6.919657 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042653 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607734 4.199074 4.784797 7 N 6.511900 5.392310 3.606610 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608014 4.760738 4.200624 4.229331 10 N 9.348080 14.558728 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979196 3.041004 3.754283 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021459 2.345099 3.634915 2.786263 2.485636 17 C 6.303946 1.341817 4.100811 4.172986 3.815611 18 C 7.040913 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603092 2.370816 4.863350 4.810382 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960275 23 C 1.692405 8.359072 6.623886 4.437163 4.346876 24 C 2.558908 8.498964 6.086600 4.896956 4.846846 25 C 3.991258 9.719094 7.085328 6.355388 6.282187 26 C 4.684125 10.794631 8.440737 7.305181 7.200301 27 C 6.061927 11.966684 9.451842 8.643948 8.531508 28 C 6.765337 12.172735 9.302934 9.132774 9.036691 29 C 6.312679 11.236446 8.096063 8.399488 8.331052 30 C 5.003429 9.983112 6.897041 7.016018 6.963117 31 C 8.189641 13.479576 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011534 5.970662 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425813 9.120297 7.691588 5.209797 5.074571 38 H 4.396403 10.832820 8.828181 7.150602 7.033601 39 H 6.750837 12.823661 10.479609 9.429830 9.302229 40 H 7.147016 11.592883 8.225039 9.030034 8.974410 41 H 4.952221 9.313056 5.952540 6.581591 6.560729 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841559 3.550349 5.556352 12.880224 17 C 5.146781 4.463728 4.539431 6.594197 13.657844 18 C 5.860957 4.693954 5.039347 6.832640 13.623548 19 C 5.831825 4.216090 4.589355 6.116186 12.863780 20 C 5.183930 3.489484 3.577875 5.029387 12.088883 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835197 2.305284 7.769188 24 C 8.882299 8.031639 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387307 26 C 11.302867 10.504704 9.466733 3.717020 4.829369 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175810 10.895314 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031378 34 H 4.248040 4.192472 3.664906 5.766896 13.117372 35 H 6.708377 5.605412 6.057639 7.738234 14.259486 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683289 3.342425 7.709905 38 H 11.150888 10.565651 9.441618 4.076596 5.628884 39 H 13.420826 12.631422 11.591416 5.821713 3.485850 40 H 12.672203 11.238948 10.569580 4.849335 3.492373 41 H 10.207558 8.825119 8.124704 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588704 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816844 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837606 7.201415 5.657071 4.737060 5.834838 24 C 9.032483 7.622655 5.701283 4.792940 5.749090 25 C 10.393786 9.047220 7.018453 6.159527 7.020457 26 C 11.505099 10.018644 8.138327 7.296595 8.232904 27 C 12.768986 11.340400 9.372334 8.554134 9.425870 28 C 13.030898 11.778284 9.630712 8.835299 9.574729 29 C 12.066855 10.970583 8.710252 7.928055 8.560070 30 C 10.724688 9.600481 7.370375 6.555480 7.230845 31 C 14.403405 13.185922 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570498 5.683203 6.795838 38 H 11.479896 9.854688 8.181448 7.345163 8.375066 39 H 13.639153 12.127638 10.254028 9.444010 10.360501 40 H 12.455053 11.509487 9.161623 8.420349 8.929417 41 H 10.015130 9.052797 6.731866 5.939044 6.489730 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248975 2.985236 22 C 4.478404 5.648288 6.065999 5.453518 4.276330 23 C 6.414822 7.599946 8.195513 7.749997 6.646288 24 C 6.522307 7.602224 7.965666 7.355240 6.286819 25 C 7.824277 8.813551 9.054551 8.386437 7.395039 26 C 8.948044 9.972111 10.306053 9.706562 8.708559 27 C 10.170819 11.131170 11.372684 10.731522 9.789332 28 C 10.405968 11.265316 11.335170 10.603477 9.740466 29 C 9.463364 10.259797 10.215268 9.413781 8.590331 30 C 8.139167 8.994087 9.019270 8.233900 7.342185 31 C 11.764644 12.575355 12.582891 11.833411 11.022359 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269023 8.457557 9.132154 8.759008 7.673569 38 H 8.995092 10.087435 10.560429 10.047007 9.007828 39 H 11.054637 12.038432 12.340166 11.740849 10.788576 40 H 9.878078 10.576904 10.391087 9.527949 8.793546 41 H 7.470071 8.258138 8.169966 7.312048 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468177 5.543005 4.965630 3.756592 2.421155 30 C 5.103095 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655080 7.248937 8.694851 34 H 3.871665 4.586692 6.227140 6.565210 7.933186 35 H 6.002438 7.045571 9.117706 8.853341 9.876884 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466814 3.763624 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129689 5.934282 7.125804 43 H 2.781765 3.515350 5.260547 5.426783 6.739646 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507022 13.754073 13.966706 12.958656 11.631225 33 H 9.553124 10.903746 11.457989 10.760065 9.390043 34 H 8.942487 10.221628 10.597866 9.768391 8.423475 35 H 11.123491 12.141542 12.048839 10.912894 9.774446 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269766 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330198 9.478085 9.586085 8.564371 7.279374 43 H 7.750526 8.999322 9.356094 8.542900 7.218618 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984016 5.188041 3.807685 0.000000 35 H 13.251129 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270452 6.972084 10.037490 38 H 4.578454 12.512358 9.285241 8.859421 11.408388 39 H 2.670362 14.643654 11.625363 11.037482 13.109989 40 H 2.673952 13.296038 11.386268 10.283991 11.029140 41 H 4.597553 10.875807 8.953651 7.868376 8.912701 42 H 10.907863 4.578281 3.834523 4.521747 6.147319 43 H 10.729776 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103078 4.794030 4.298845 4.958024 2.482135 42 H 2.680801 7.106749 8.503059 10.412396 8.899881 43 H 3.325794 6.093725 7.711587 9.822820 9.072591 41 42 43 41 H 0.000000 42 H 6.535902 0.000000 43 H 6.700780 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681697869 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000030 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000485 0.000000017 0.000000042 2 9 -0.000000759 -0.000000502 0.000000370 3 9 -0.000000718 0.000000086 -0.000000180 4 8 -0.000000008 0.000000042 -0.000000046 5 1 0.000000027 -0.000000089 0.000000086 6 7 -0.000000531 0.000000363 -0.000000394 7 7 -0.000000730 0.000000342 -0.000000418 8 7 -0.000000440 0.000000334 -0.000000343 9 7 0.000000251 -0.000000015 0.000000057 10 7 0.000001061 -0.000000182 0.000000304 11 6 -0.000000775 0.000000372 -0.000000443 12 6 -0.000000338 0.000000352 -0.000000371 13 6 -0.000000283 0.000000320 -0.000000323 14 6 -0.000000228 0.000000076 -0.000000094 15 6 -0.000000485 -0.000000039 -0.000000007 16 6 -0.000000517 -0.000000223 0.000000132 17 6 -0.000000757 -0.000000368 0.000000240 18 6 -0.000000970 -0.000000385 0.000000207 19 6 -0.000000930 -0.000000227 0.000000101 20 6 -0.000000732 -0.000000070 -0.000000018 21 6 -0.000000098 0.000000038 -0.000000048 22 6 0.000000184 0.000000043 -0.000000032 23 6 0.000000678 -0.000000016 0.000000116 24 6 0.000000514 -0.000000018 0.000000078 25 6 0.000000662 -0.000000065 0.000000141 26 6 0.000000945 -0.000000063 0.000000178 27 6 0.000001068 -0.000000103 0.000000225 28 6 0.000000865 -0.000000125 0.000000213 29 6 0.000000552 -0.000000115 0.000000165 30 6 0.000000460 -0.000000088 0.000000138 31 6 0.000000968 -0.000000154 0.000000269 32 1 -0.000000989 0.000000372 -0.000000466 33 1 -0.000000103 0.000000352 -0.000000332 34 1 -0.000000334 -0.000000226 0.000000164 35 1 -0.000001144 -0.000000499 0.000000309 36 1 -0.000000252 0.000000065 -0.000000095 37 1 0.000000920 -0.000000036 0.000000147 38 1 0.000001103 -0.000000049 0.000000187 39 1 0.000001286 -0.000000105 0.000000263 40 1 0.000000414 -0.000000135 0.000000174 41 1 0.000000224 -0.000000076 0.000000096 42 1 -0.000000443 0.000000368 -0.000000386 43 1 -0.000000103 0.000000429 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 72 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 72 DE= 1.18D-11 DEPred=-2.37D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 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 --- 0.00090 0.00327 0.00445 0.00488 0.00830 Eigenvalues --- 0.01225 0.01506 0.01541 0.01708 0.01798 Eigenvalues --- 0.01829 0.01888 0.01956 0.02035 0.02070 Eigenvalues --- 0.02076 0.02090 0.02138 0.02139 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02245 Eigenvalues --- 0.02302 0.02328 0.02390 0.02491 0.02521 Eigenvalues --- 0.02552 0.03533 0.04221 0.04794 0.04897 Eigenvalues --- 0.05526 0.06228 0.06467 0.07267 0.07341 Eigenvalues --- 0.07780 0.08265 0.09454 0.12535 0.12767 Eigenvalues --- 0.15330 0.15645 0.15838 0.15889 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16027 0.16093 Eigenvalues --- 0.16249 0.16463 0.19069 0.20929 0.22030 Eigenvalues --- 0.22565 0.22942 0.23084 0.23393 0.23677 Eigenvalues --- 0.23877 0.24362 0.24495 0.24887 0.24948 Eigenvalues --- 0.25068 0.25088 0.25395 0.25859 0.26133 Eigenvalues --- 0.27359 0.28519 0.32257 0.33751 0.34274 Eigenvalues --- 0.34386 0.34792 0.34959 0.35241 0.35335 Eigenvalues --- 0.35365 0.35386 0.35454 0.35565 0.35828 Eigenvalues --- 0.35895 0.35988 0.36441 0.36766 0.39811 Eigenvalues --- 0.40448 0.40770 0.41140 0.41880 0.42500 Eigenvalues --- 0.43654 0.43872 0.44647 0.45522 0.45825 Eigenvalues --- 0.46201 0.46621 0.46808 0.47285 0.48917 Eigenvalues --- 0.49314 0.50449 0.51652 0.52443 0.52546 Eigenvalues --- 0.53139 0.54527 0.54795 0.56295 0.57005 Eigenvalues --- 0.60262 0.66410 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.15550065D-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= 8.96981787D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 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-3.05490 0.00000 0.00000 0.00004 0.00004 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.726199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191723 5.345743 7.723916 2 9 0 -0.335871 7.412553 1.483831 3 9 0 2.977738 10.159951 4.812902 4 8 0 2.744273 5.924450 5.047891 5 1 0 1.795639 5.745324 5.010044 6 7 0 5.130057 6.101389 1.596956 7 7 0 4.904452 8.157173 2.514139 8 7 0 4.749715 7.198055 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118783 9.171738 15.934270 11 6 0 5.130456 7.448867 1.423898 12 6 0 4.882306 5.982317 2.886140 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940645 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136095 16 6 0 1.210868 7.396437 3.246451 17 6 0 0.444868 8.101607 2.330073 18 6 0 0.410469 9.499379 2.324934 19 6 0 1.256425 10.162282 3.182612 20 6 0 2.068642 9.490687 4.049208 21 6 0 2.590306 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600823 23 6 0 1.744037 5.493610 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072035 6.430095 12.141099 27 6 0 0.716541 6.904111 13.393332 28 6 0 0.546418 8.280088 13.593529 29 6 0 0.737099 9.171736 12.529720 30 6 0 1.092037 8.687485 11.281690 31 6 0 0.179511 8.772716 14.884716 32 1 0 5.308388 7.923446 0.468542 33 1 0 4.790148 5.064127 3.447903 34 1 0 1.201958 6.313931 3.200290 35 1 0 -0.324845 10.004667 1.700604 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571480 4.612065 9.951378 38 1 0 1.206259 5.361713 12.008418 39 1 0 0.571534 6.216462 14.219348 40 1 0 0.605295 10.236657 12.687991 41 1 0 1.241785 9.368528 10.451425 42 1 0 4.693417 8.588149 4.956374 43 1 0 5.024704 6.919644 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042662 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622127 5.607737 4.199074 4.784798 7 N 6.511898 5.392308 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710160 2.862050 3.642125 9 N 2.599549 7.608023 4.760737 4.200624 4.229332 10 N 9.348079 14.558744 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184931 12 C 5.572122 5.589402 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485637 17 C 6.303954 1.341817 4.100811 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960276 23 C 1.692405 8.359085 6.623885 4.437162 4.346880 24 C 2.558908 8.498977 6.086599 4.896956 4.846849 25 C 3.991258 9.719108 7.085329 6.355388 6.282189 26 C 4.684125 10.794664 8.440734 7.305180 7.200310 27 C 6.061926 11.966716 9.451840 8.643948 8.531516 28 C 6.765336 12.172750 9.302936 9.132773 9.036693 29 C 6.312678 11.236443 8.096068 8.399488 8.331047 30 C 5.003429 9.983106 6.897046 7.016017 6.963111 31 C 8.189640 13.479591 10.544948 10.557167 10.454001 32 H 8.306540 5.757559 5.413627 5.616147 6.140754 33 H 5.011528 5.970658 5.578124 2.736005 3.445489 34 H 4.730773 2.553061 4.532745 2.438044 1.987707 35 H 8.019911 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120311 7.691588 5.209797 5.074575 38 H 4.396402 10.832868 8.828175 7.150602 7.033617 39 H 6.750837 12.823704 10.479606 9.429830 9.302241 40 H 7.147016 11.592866 8.225047 9.030033 8.974401 41 H 4.952220 9.313032 5.952547 6.581590 6.560716 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934872 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040084 16 C 4.445000 3.841558 3.550348 5.556358 12.880233 17 C 5.146778 4.463727 4.539429 6.594205 13.657857 18 C 5.860955 4.693953 5.039345 6.832649 13.623563 19 C 5.831824 4.216090 4.589355 6.116193 12.863792 20 C 5.183931 3.489486 3.577875 5.029391 12.088890 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896394 23 C 8.481375 7.987648 6.835191 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302856 10.504693 9.466719 3.717019 4.829369 27 C 12.620538 11.724573 10.732506 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175814 10.895322 10.119530 4.211407 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664903 5.766902 13.117380 35 H 6.708374 5.605410 6.057637 7.738244 14.259505 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887577 7.683285 3.342425 7.709902 38 H 11.150868 10.565631 9.441595 4.076593 5.628885 39 H 13.420810 12.631407 11.591398 5.821711 3.485850 40 H 12.672213 11.238962 10.569593 4.849337 3.492372 41 H 10.207570 8.825135 8.124721 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000502 43 H 3.981716 3.227253 2.077635 4.588698 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950825 3.587049 2.568665 1.398115 17 C 4.816842 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046168 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201409 5.657065 4.737060 5.834843 24 C 9.032481 7.622650 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018448 6.159527 7.020462 26 C 11.505089 10.018630 8.138311 7.296593 8.232914 27 C 12.768976 11.340388 9.372320 8.554133 9.425880 28 C 13.030896 11.778280 9.630709 8.835299 9.574735 29 C 12.066862 10.970587 8.710259 7.928057 8.560071 30 C 10.724694 9.600486 7.370383 6.555482 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458335 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921916 6.570493 5.683203 6.795844 38 H 11.479878 9.854666 8.181421 7.345158 8.375080 39 H 13.639139 12.127621 10.254008 9.444007 10.360514 40 H 12.455065 11.509497 9.161638 8.420353 8.929414 41 H 10.015143 9.052809 6.731885 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648294 6.066006 5.453522 4.276332 23 C 6.414831 7.599958 8.195524 7.750004 6.646292 24 C 6.522315 7.602235 7.965677 7.355248 6.286823 25 C 7.824286 8.813563 9.054564 8.386447 7.395045 26 C 8.948064 9.972138 10.306079 9.706580 8.708568 27 C 10.170838 11.131196 11.372710 10.731540 9.789342 28 C 10.405977 11.265329 11.335184 10.603488 9.740472 29 C 9.463363 10.259795 10.215268 9.413783 8.590334 30 C 8.139164 8.994083 9.019267 8.233900 7.342186 31 C 11.764653 12.575368 12.582906 11.833422 11.022366 32 H 4.978372 5.210649 5.469860 5.366280 5.076747 33 H 4.276857 5.418237 6.333570 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269032 8.457568 9.132165 8.759016 7.673574 38 H 8.995120 10.087473 10.560465 10.047031 9.007839 39 H 11.054662 12.038467 12.340201 11.740873 10.788588 40 H 9.878069 10.576892 10.391077 9.527944 8.793545 41 H 7.470057 8.258119 8.169948 7.312037 6.456547 42 H 4.058591 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586697 6.227148 6.565218 7.933195 35 H 6.002441 7.045578 9.117719 8.853355 9.876900 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934276 7.125799 43 H 2.781764 3.515345 5.260537 5.426774 6.739637 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507013 13.754065 13.966705 12.958663 11.631231 33 H 9.553109 10.903732 11.457983 10.760068 9.390046 34 H 8.942508 10.221646 10.597874 9.768389 8.423471 35 H 11.123524 12.141575 12.048857 10.912895 9.774443 36 H 6.254806 7.323527 7.309470 6.214289 4.917227 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330179 9.478069 9.586082 8.564380 7.279384 43 H 7.750501 8.999300 9.356087 8.542908 7.218628 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984025 5.188039 3.807680 0.000000 35 H 13.251147 6.130479 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270445 6.972094 10.037504 38 H 4.578455 12.512341 9.285216 8.859450 11.408433 39 H 2.670362 14.643642 11.625343 11.037507 13.110032 40 H 2.673952 13.296051 11.386276 10.283981 11.029128 41 H 4.597553 10.875821 8.953662 7.868361 8.912680 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103087 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503029 10.412373 8.899901 43 H 3.325795 6.093716 7.711546 9.822789 9.072610 41 42 43 41 H 0.000000 42 H 6.535927 0.000000 43 H 6.700805 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680101164 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000037 0.000022 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2982 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2498 1720. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000478 0.000000011 0.000000032 2 9 -0.000000762 -0.000000510 0.000000364 3 9 -0.000000727 0.000000067 -0.000000173 4 8 -0.000000042 0.000000034 -0.000000066 5 1 0.000000047 -0.000000096 0.000000102 6 7 -0.000000550 0.000000350 -0.000000400 7 7 -0.000000729 0.000000363 -0.000000417 8 7 -0.000000450 0.000000337 -0.000000392 9 7 0.000000252 -0.000000005 -0.000000009 10 7 0.000001056 -0.000000178 0.000000312 11 6 -0.000000771 0.000000375 -0.000000408 12 6 -0.000000309 0.000000346 -0.000000369 13 6 -0.000000316 0.000000316 -0.000000327 14 6 -0.000000180 0.000000128 -0.000000120 15 6 -0.000000482 -0.000000092 0.000000045 16 6 -0.000000494 -0.000000218 0.000000141 17 6 -0.000000744 -0.000000397 0.000000228 18 6 -0.000000972 -0.000000343 0.000000227 19 6 -0.000000939 -0.000000217 0.000000093 20 6 -0.000000712 -0.000000060 -0.000000037 21 6 -0.000000119 0.000000080 -0.000000095 22 6 0.000000160 0.000000033 0.000000039 23 6 0.000000690 -0.000000007 0.000000092 24 6 0.000000550 -0.000000047 0.000000132 25 6 0.000000634 -0.000000054 0.000000131 26 6 0.000000952 -0.000000078 0.000000185 27 6 0.000001033 -0.000000077 0.000000241 28 6 0.000000857 -0.000000119 0.000000237 29 6 0.000000572 -0.000000119 0.000000201 30 6 0.000000456 -0.000000077 0.000000140 31 6 0.000000992 -0.000000178 0.000000210 32 1 -0.000000994 0.000000370 -0.000000460 33 1 -0.000000101 0.000000355 -0.000000329 34 1 -0.000000340 -0.000000228 0.000000174 35 1 -0.000001150 -0.000000505 0.000000317 36 1 -0.000000254 0.000000062 -0.000000092 37 1 0.000000912 -0.000000036 0.000000145 38 1 0.000001091 -0.000000051 0.000000183 39 1 0.000001282 -0.000000105 0.000000248 40 1 0.000000424 -0.000000140 0.000000169 41 1 0.000000238 -0.000000076 0.000000100 42 1 -0.000000438 0.000000357 -0.000000393 43 1 -0.000000104 0.000000430 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 Search for a local minimum. Step number 73 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 73 DE= -1.77D-11 DEPred=-3.73D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 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 --- 0.00086 0.00326 0.00446 0.00497 0.00832 Eigenvalues --- 0.01224 0.01504 0.01541 0.01707 0.01798 Eigenvalues --- 0.01830 0.01885 0.01964 0.02035 0.02071 Eigenvalues --- 0.02076 0.02087 0.02135 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02239 Eigenvalues --- 0.02303 0.02329 0.02391 0.02492 0.02521 Eigenvalues --- 0.02553 0.03534 0.04224 0.04798 0.04898 Eigenvalues --- 0.05527 0.06226 0.06473 0.07281 0.07353 Eigenvalues --- 0.07778 0.08266 0.09455 0.12549 0.12782 Eigenvalues --- 0.15349 0.15647 0.15844 0.15890 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16027 0.16095 Eigenvalues --- 0.16246 0.16458 0.19076 0.20945 0.22030 Eigenvalues --- 0.22563 0.22945 0.23083 0.23398 0.23678 Eigenvalues --- 0.23876 0.24363 0.24499 0.24890 0.24946 Eigenvalues --- 0.25069 0.25090 0.25396 0.25859 0.26136 Eigenvalues --- 0.27359 0.28519 0.32253 0.33755 0.34278 Eigenvalues --- 0.34386 0.34796 0.34959 0.35242 0.35335 Eigenvalues --- 0.35366 0.35388 0.35453 0.35565 0.35829 Eigenvalues --- 0.35896 0.35991 0.36442 0.36768 0.39826 Eigenvalues --- 0.40432 0.40803 0.41138 0.41889 0.42500 Eigenvalues --- 0.43676 0.43881 0.44658 0.45522 0.45821 Eigenvalues --- 0.46190 0.46621 0.46811 0.47290 0.48910 Eigenvalues --- 0.49306 0.50436 0.51662 0.52444 0.52513 Eigenvalues --- 0.53172 0.54541 0.54816 0.56326 0.57018 Eigenvalues --- 0.60262 0.66432 1.26812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.86888681D-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= 8.55029308D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00003 -0.00003 -3.06673 D80 0.07445 -0.00000 0.00000 -0.00003 -0.00003 0.07442 D81 0.08717 -0.00000 0.00000 -0.00003 -0.00003 0.08714 D82 -3.05486 -0.00000 0.00000 -0.00003 -0.00003 -3.05489 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.692634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345743 7.723917 2 9 0 -0.335878 7.412539 1.483842 3 9 0 2.977733 10.159951 4.812900 4 8 0 2.744284 5.924449 5.047892 5 1 0 1.795651 5.745319 5.010047 6 7 0 5.130059 6.101397 1.596952 7 7 0 4.904447 8.157180 2.514135 8 7 0 4.749717 7.198062 3.451810 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118788 9.171742 15.934266 11 6 0 5.130452 7.448875 1.423894 12 6 0 4.882313 5.982324 2.886137 13 6 0 4.434282 7.540911 4.813509 14 6 0 2.940651 7.315773 5.143661 15 6 0 2.029510 8.098633 4.136098 16 6 0 1.210867 7.396430 3.246457 17 6 0 0.444861 8.101596 2.330080 18 6 0 0.410458 9.499368 2.324941 19 6 0 1.256415 10.162274 3.182616 20 6 0 2.068637 9.490683 4.049209 21 6 0 2.590311 7.835849 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744043 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072002 6.430093 12.141091 27 6 0 0.716507 6.904110 13.393323 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737129 9.171740 12.529726 30 6 0 1.092068 8.687487 11.281696 31 6 0 0.179507 8.772719 14.884713 32 1 0 5.308379 7.923453 0.468536 33 1 0 4.790161 5.064135 3.447901 34 1 0 1.201961 6.313923 3.200297 35 1 0 -0.324861 10.004653 1.700614 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571489 4.612065 9.951379 38 1 0 1.206199 5.361708 12.008404 39 1 0 0.571473 6.216459 14.219332 40 1 0 0.605349 10.236663 12.688002 41 1 0 1.241840 9.368533 10.451436 42 1 0 4.693418 8.588156 4.956370 43 1 0 5.024712 6.919652 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042655 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784798 7 N 6.511899 5.392309 3.606610 4.008905 4.659535 8 N 5.312746 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608016 4.760738 4.200624 4.229331 10 N 9.348080 14.558732 11.586621 11.715598 11.607929 11 C 7.262887 5.466780 4.844532 4.599026 5.184930 12 C 5.572125 5.589406 4.979197 3.041004 3.754284 13 C 4.279984 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021460 2.345099 3.634915 2.786263 2.485637 17 C 6.303948 1.341817 4.100811 4.172986 3.815612 18 C 7.040915 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675422 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359076 6.623886 4.437163 4.346877 24 C 2.558908 8.498967 6.086600 4.896956 4.846847 25 C 3.991258 9.719097 7.085329 6.355388 6.282187 26 C 4.684125 10.794641 8.440736 7.305181 7.200303 27 C 6.061927 11.966693 9.451841 8.643948 8.531510 28 C 6.765337 12.172738 9.302935 9.132773 9.036691 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963114 31 C 8.189640 13.479579 10.544947 10.557167 10.453999 32 H 8.306541 5.757561 5.413624 5.616146 6.140753 33 H 5.011532 5.970662 5.578123 2.736006 3.445490 34 H 4.730768 2.553061 4.532745 2.438044 1.987706 35 H 8.019905 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218004 3.374497 3.640194 37 H 2.425814 9.120301 7.691588 5.209797 5.074572 38 H 4.396403 10.832835 8.828179 7.150602 7.033606 39 H 6.750837 12.823673 10.479608 9.429830 9.302232 40 H 7.147016 11.592876 8.225042 9.030033 8.974407 41 H 4.952221 9.313047 5.952542 6.581591 6.560724 42 H 4.942772 6.223692 2.331243 3.301944 4.059760 43 H 3.934877 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689423 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633252 12.040079 16 C 4.445002 3.841558 3.550349 5.556353 12.880226 17 C 5.146781 4.463728 4.539431 6.594198 13.657847 18 C 5.860957 4.693954 5.039347 6.832642 13.623551 19 C 5.831825 4.216089 4.589355 6.116188 12.863783 20 C 5.183930 3.489484 3.577875 5.029388 12.088885 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337189 8.379371 2.436601 5.387306 26 C 11.302864 10.504701 9.466729 3.717020 4.829369 27 C 12.620545 11.724580 10.732515 4.857053 3.506603 28 C 13.025909 11.906321 11.031453 5.057774 2.591640 29 C 12.175812 10.895317 10.119527 4.211406 3.510483 30 C 10.806827 9.575259 8.769487 2.826846 4.831882 31 C 14.429433 13.256514 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248040 4.192471 3.664906 5.766897 13.117373 35 H 6.708377 5.605411 6.057639 7.738236 14.259490 36 H 6.276098 4.755605 4.183011 2.555968 9.718814 37 H 9.202064 8.887579 7.683288 3.342425 7.709904 38 H 11.150881 10.565645 9.441611 4.076595 5.628884 39 H 13.420821 12.631417 11.591411 5.821712 3.485850 40 H 12.672206 11.238953 10.569584 4.849336 3.492372 41 H 10.207562 8.825124 8.124710 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588702 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837605 7.201413 5.657069 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749091 25 C 10.393785 9.047218 7.018452 6.159527 7.020458 26 C 11.505096 10.018639 8.138322 7.296595 8.232907 27 C 12.768983 11.340397 9.372330 8.554134 9.425873 28 C 13.030897 11.778283 9.630711 8.835299 9.574730 29 C 12.066858 10.970585 8.710255 7.928056 8.560070 30 C 10.724690 9.600483 7.370378 6.555481 7.230845 31 C 14.403405 13.185921 11.002255 10.229111 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921920 6.570497 5.683203 6.795840 38 H 11.479891 9.854681 8.181440 7.345161 8.375070 39 H 13.639149 12.127633 10.254022 9.444009 10.360505 40 H 12.455057 11.509490 9.161628 8.420351 8.929415 41 H 10.015134 9.052801 6.731872 5.939045 6.489728 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066001 5.453519 4.276330 23 C 6.414825 7.599949 8.195516 7.749999 6.646289 24 C 6.522309 7.602227 7.965669 7.355242 6.286820 25 C 7.824279 8.813554 9.054554 8.386440 7.395041 26 C 8.948050 9.972119 10.306060 9.706567 8.708561 27 C 10.170824 11.131177 11.372691 10.731527 9.789335 28 C 10.405970 11.265319 11.335173 10.603480 9.740467 29 C 9.463363 10.259795 10.215267 9.413781 8.590332 30 C 8.139165 8.994085 9.019268 8.233899 7.342185 31 C 11.764646 12.575358 12.582894 11.833413 11.022361 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269025 8.457560 9.132157 8.759010 7.673571 38 H 8.995100 10.087446 10.560440 10.047014 9.007831 39 H 11.054644 12.038442 12.340176 11.740856 10.788580 40 H 9.878074 10.576899 10.391083 9.527947 8.793545 41 H 7.470066 8.258131 8.169959 7.312044 6.456549 42 H 4.058592 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732441 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655078 7.248936 8.694850 34 H 3.871665 4.586693 6.227141 6.565211 7.933188 35 H 6.002439 7.045572 9.117709 8.853344 9.876888 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716135 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911002 4.625114 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129687 5.934280 7.125803 43 H 2.781765 3.515348 5.260544 5.426780 6.739643 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507019 13.754071 13.966706 12.958658 11.631227 33 H 9.553120 10.903742 11.457988 10.760066 9.390044 34 H 8.942493 10.221633 10.597867 9.768389 8.423473 35 H 11.123501 12.141551 12.048843 10.912893 9.774443 36 H 6.254808 7.323528 7.309470 6.214286 4.917224 37 H 2.889559 4.222729 5.269766 5.304212 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330192 9.478081 9.586085 8.564374 7.279378 43 H 7.750518 8.999315 9.356092 8.542903 7.218622 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876817 4.161834 0.000000 34 H 11.984018 5.188041 3.807685 0.000000 35 H 13.251133 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511486 5.821569 37 H 6.602003 10.716993 7.270450 6.972086 10.037494 38 H 4.578454 12.512352 9.285233 8.859429 11.408401 39 H 2.670361 14.643650 11.625357 11.037489 13.110001 40 H 2.673952 13.296043 11.386271 10.283986 11.029134 41 H 4.597553 10.875812 8.953655 7.868371 8.912693 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729774 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326380 4.667926 2.453911 0.000000 40 H 6.535481 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503050 10.412389 8.899888 43 H 3.325794 6.093723 7.711574 9.822811 9.072598 41 42 43 41 H 0.000000 42 H 6.535911 0.000000 43 H 6.700789 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681410720 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000025 -0.000015 0.000008 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2482 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3053 2925. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000480 0.000000024 0.000000050 2 9 -0.000000759 -0.000000502 0.000000371 3 9 -0.000000698 0.000000105 -0.000000162 4 8 0.000000008 0.000000063 -0.000000039 5 1 0.000000008 -0.000000099 0.000000084 6 7 -0.000000527 0.000000373 -0.000000408 7 7 -0.000000733 0.000000327 -0.000000408 8 7 -0.000000436 0.000000345 -0.000000346 9 7 0.000000254 0.000000007 0.000000042 10 7 0.000001063 -0.000000184 0.000000299 11 6 -0.000000775 0.000000364 -0.000000446 12 6 -0.000000343 0.000000363 -0.000000361 13 6 -0.000000291 0.000000316 -0.000000326 14 6 -0.000000222 0.000000092 -0.000000105 15 6 -0.000000492 -0.000000079 -0.000000012 16 6 -0.000000505 -0.000000223 0.000000145 17 6 -0.000000749 -0.000000341 0.000000245 18 6 -0.000000967 -0.000000380 0.000000218 19 6 -0.000000966 -0.000000235 0.000000062 20 6 -0.000000741 -0.000000084 -0.000000026 21 6 -0.000000093 0.000000038 -0.000000057 22 6 0.000000182 0.000000024 -0.000000016 23 6 0.000000684 -0.000000037 0.000000104 24 6 0.000000513 -0.000000022 0.000000073 25 6 0.000000661 -0.000000058 0.000000144 26 6 0.000000939 -0.000000077 0.000000197 27 6 0.000001061 -0.000000081 0.000000229 28 6 0.000000860 -0.000000120 0.000000235 29 6 0.000000552 -0.000000127 0.000000187 30 6 0.000000463 -0.000000071 0.000000134 31 6 0.000000975 -0.000000163 0.000000245 32 1 -0.000000988 0.000000372 -0.000000466 33 1 -0.000000102 0.000000346 -0.000000331 34 1 -0.000000336 -0.000000221 0.000000161 35 1 -0.000001135 -0.000000504 0.000000316 36 1 -0.000000254 0.000000066 -0.000000093 37 1 0.000000919 -0.000000038 0.000000151 38 1 0.000001102 -0.000000052 0.000000182 39 1 0.000001285 -0.000000107 0.000000256 40 1 0.000000418 -0.000000134 0.000000170 41 1 0.000000227 -0.000000077 0.000000092 42 1 -0.000000445 0.000000364 -0.000000385 43 1 -0.000000098 0.000000427 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 74 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 74 DE= -3.05D-11 DEPred=-1.69D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 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 --- 0.00089 0.00326 0.00446 0.00489 0.00829 Eigenvalues --- 0.01224 0.01506 0.01541 0.01707 0.01798 Eigenvalues --- 0.01829 0.01887 0.01959 0.02035 0.02070 Eigenvalues --- 0.02076 0.02089 0.02138 0.02138 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02244 Eigenvalues --- 0.02303 0.02329 0.02391 0.02492 0.02521 Eigenvalues --- 0.02552 0.03535 0.04233 0.04795 0.04898 Eigenvalues --- 0.05527 0.06231 0.06469 0.07274 0.07342 Eigenvalues --- 0.07775 0.08265 0.09454 0.12537 0.12767 Eigenvalues --- 0.15326 0.15645 0.15842 0.15888 0.15972 Eigenvalues --- 0.15990 0.16003 0.16007 0.16027 0.16095 Eigenvalues --- 0.16249 0.16459 0.19070 0.20942 0.22029 Eigenvalues --- 0.22565 0.22942 0.23070 0.23398 0.23677 Eigenvalues --- 0.23877 0.24361 0.24503 0.24889 0.24953 Eigenvalues --- 0.25070 0.25089 0.25404 0.25859 0.26137 Eigenvalues --- 0.27365 0.28524 0.32249 0.33759 0.34273 Eigenvalues --- 0.34384 0.34799 0.34959 0.35242 0.35335 Eigenvalues --- 0.35366 0.35388 0.35453 0.35565 0.35831 Eigenvalues --- 0.35897 0.35993 0.36445 0.36766 0.39833 Eigenvalues --- 0.40464 0.40802 0.41123 0.41895 0.42501 Eigenvalues --- 0.43677 0.43874 0.44656 0.45522 0.45829 Eigenvalues --- 0.46195 0.46619 0.46811 0.47287 0.48920 Eigenvalues --- 0.49318 0.50427 0.51655 0.52447 0.52556 Eigenvalues --- 0.53151 0.54530 0.54817 0.56329 0.57014 Eigenvalues --- 0.60259 0.66421 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.24101236D-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= 8.86679753D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09683 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-0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06673 0.00000 0.00000 0.00002 0.00002 -3.06671 D80 0.07442 0.00000 0.00000 0.00002 0.00002 0.07445 D81 0.08714 0.00000 0.00000 0.00002 0.00002 0.08716 D82 -3.05489 0.00000 0.00000 0.00002 0.00002 -3.05487 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.187820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191725 5.345743 7.723916 2 9 0 -0.335873 7.412551 1.483834 3 9 0 2.977737 10.159951 4.812902 4 8 0 2.744275 5.924450 5.047891 5 1 0 1.795642 5.745323 5.010044 6 7 0 5.130057 6.101390 1.596955 7 7 0 4.904451 8.157174 2.514138 8 7 0 4.749715 7.198056 3.451813 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118785 9.171739 15.934269 11 6 0 5.130456 7.448869 1.423897 12 6 0 4.882307 5.982319 2.886139 13 6 0 4.434279 7.540906 4.813511 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136096 16 6 0 1.210867 7.396436 3.246452 17 6 0 0.444866 8.101605 2.330074 18 6 0 0.410467 9.499378 2.324936 19 6 0 1.256424 10.162280 3.182613 20 6 0 2.068641 9.490686 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218639 7.113598 7.600823 23 6 0 1.744038 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072030 6.430094 12.141098 27 6 0 0.716535 6.904111 13.393331 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737104 9.171737 12.529721 30 6 0 1.092042 8.687485 11.281691 31 6 0 0.179510 8.772717 14.884716 32 1 0 5.308386 7.923447 0.468541 33 1 0 4.790151 5.064129 3.447902 34 1 0 1.201958 6.313930 3.200291 35 1 0 -0.324848 10.004665 1.700606 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571482 4.612065 9.951379 38 1 0 1.206249 5.361712 12.008416 39 1 0 0.571524 6.216462 14.219345 40 1 0 0.605304 10.236658 12.687992 41 1 0 1.241794 9.368529 10.451427 42 1 0 4.693418 8.588150 4.956373 43 1 0 5.024706 6.919645 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622128 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008905 4.659536 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608021 4.760737 4.200624 4.229332 10 N 9.348079 14.558741 11.586622 11.715597 11.607930 11 C 7.262886 5.466778 4.844534 4.599026 5.184930 12 C 5.572123 5.589403 4.979198 3.041003 3.754284 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303953 1.341817 4.100811 4.172986 3.815613 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685600 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359083 6.623886 4.437163 4.346879 24 C 2.558908 8.498975 6.086599 4.896956 4.846848 25 C 3.991258 9.719106 7.085329 6.355388 6.282189 26 C 4.684125 10.794660 8.440735 7.305181 7.200309 27 C 6.061927 11.966712 9.451840 8.643948 8.531515 28 C 6.765336 12.172747 9.302935 9.132773 9.036692 29 C 6.312678 11.236443 8.096067 8.399488 8.331047 30 C 5.003429 9.983106 6.897045 7.016018 6.963111 31 C 8.189640 13.479588 10.544948 10.557167 10.454000 32 H 8.306540 5.757560 5.413626 5.616147 6.140754 33 H 5.011529 5.970659 5.578124 2.736005 3.445490 34 H 4.730772 2.553061 4.532745 2.438044 1.987707 35 H 8.019910 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120309 7.691588 5.209797 5.074574 38 H 4.396402 10.832862 8.828176 7.150602 7.033615 39 H 6.750837 12.823698 10.479606 9.429830 9.302239 40 H 7.147016 11.592867 8.225046 9.030033 8.974402 41 H 4.952220 9.313034 5.952546 6.581590 6.560717 42 H 4.942769 6.223691 2.331244 3.301944 4.059760 43 H 3.934873 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689422 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880231 17 C 5.146779 4.463727 4.539430 6.594203 13.657855 18 C 5.860956 4.693953 5.039346 6.832647 13.623560 19 C 5.831824 4.216090 4.589355 6.116191 12.863789 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882296 8.031637 7.017598 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302857 10.504694 9.466721 3.717019 4.829369 27 C 12.620540 11.724574 10.732508 4.857053 3.506603 28 C 13.025908 11.906320 11.031451 5.057775 2.591640 29 C 12.175814 10.895321 10.119530 4.211406 3.510483 30 C 10.806830 9.575263 8.769490 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598653 14.031374 34 H 4.248037 4.192470 3.664904 5.766901 13.117378 35 H 6.708374 5.605410 6.057637 7.738242 14.259501 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683286 3.342425 7.709903 38 H 11.150871 10.565634 9.441598 4.076593 5.628885 39 H 13.420812 12.631409 11.591401 5.821712 3.485850 40 H 12.672212 11.238960 10.569591 4.849337 3.492372 41 H 10.207568 8.825133 8.124719 2.459590 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950825 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201410 5.657066 4.737060 5.834842 24 C 9.032481 7.622651 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505090 10.018632 8.138313 7.296594 8.232913 27 C 12.768978 11.340390 9.372322 8.554133 9.425878 28 C 13.030896 11.778280 9.630709 8.835299 9.574733 29 C 12.066861 10.970587 8.710258 7.928057 8.560070 30 C 10.724693 9.600486 7.370382 6.555482 7.230845 31 C 14.403404 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921917 6.570494 5.683203 6.795843 38 H 11.479880 9.854669 8.181425 7.345158 8.375078 39 H 13.639141 12.127623 10.254011 9.444007 10.360512 40 H 12.455064 11.509496 9.161636 8.420353 8.929414 41 H 10.015142 9.052808 6.731883 5.939047 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478408 5.648293 6.066005 5.453522 4.276332 23 C 6.414830 7.599956 8.195523 7.750003 6.646292 24 C 6.522314 7.602233 7.965675 7.355247 6.286822 25 C 7.824285 8.813561 9.054562 8.386445 7.395044 26 C 8.948062 9.972134 10.306076 9.706578 8.708567 27 C 10.170835 11.131192 11.372706 10.731537 9.789341 28 C 10.405976 11.265326 11.335181 10.603486 9.740471 29 C 9.463362 10.259794 10.215267 9.413782 8.590333 30 C 8.139164 8.994083 9.019267 8.233899 7.342185 31 C 11.764651 12.575366 12.582903 11.833420 11.022365 32 H 4.978372 5.210650 5.469860 5.366280 5.076747 33 H 4.276857 5.418238 6.333570 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269030 8.457566 9.132163 8.759014 7.673573 38 H 8.995117 10.087468 10.560461 10.047028 9.007837 39 H 11.054658 12.038462 12.340196 11.740869 10.788586 40 H 9.878069 10.576893 10.391077 9.527944 8.793545 41 H 7.470058 8.258120 8.169950 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658939 5.297145 6.655074 7.248932 8.694846 34 H 3.871667 4.586696 6.227147 6.565216 7.933193 35 H 6.002440 7.045577 9.117717 8.853352 9.876897 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939564 38 H 6.214334 4.849837 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129684 5.934277 7.125800 43 H 2.781764 3.515346 5.260538 5.426776 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507014 13.754066 13.966705 12.958662 11.631231 33 H 9.553111 10.903734 11.457985 10.760068 9.390046 34 H 8.942505 10.221644 10.597872 9.768388 8.423471 35 H 11.123520 12.141570 12.048854 10.912893 9.774442 36 H 6.254807 7.323527 7.309470 6.214289 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330182 9.478072 9.586082 8.564379 7.279383 43 H 7.750504 8.999303 9.356088 8.542907 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876814 4.161835 0.000000 34 H 11.984023 5.188040 3.807682 0.000000 35 H 13.251144 6.130480 7.322920 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716992 7.270447 6.972092 10.037502 38 H 4.578455 12.512343 9.285219 8.859447 11.408427 39 H 2.670361 14.643643 11.625346 11.037504 13.110026 40 H 2.673952 13.296049 11.386276 10.283981 11.029128 41 H 4.597553 10.875819 8.953661 7.868362 8.912682 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535484 6.329186 4.958635 4.302111 0.000000 41 H 4.103086 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503033 10.412376 8.899899 43 H 3.325795 6.093718 7.711551 9.822793 9.072608 41 42 43 41 H 0.000000 42 H 6.535925 0.000000 43 H 6.700803 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680372403 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2896 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 0.000000475 0.000000018 0.000000040 2 9 -0.000000760 -0.000000509 0.000000368 3 9 -0.000000700 0.000000092 -0.000000154 4 8 -0.000000025 0.000000044 -0.000000062 5 1 0.000000029 -0.000000099 0.000000097 6 7 -0.000000545 0.000000359 -0.000000404 7 7 -0.000000730 0.000000356 -0.000000407 8 7 -0.000000447 0.000000347 -0.000000391 9 7 0.000000247 -0.000000008 0.000000018 10 7 0.000001060 -0.000000182 0.000000301 11 6 -0.000000774 0.000000364 -0.000000414 12 6 -0.000000315 0.000000349 -0.000000364 13 6 -0.000000313 0.000000316 -0.000000334 14 6 -0.000000189 0.000000121 -0.000000119 15 6 -0.000000474 -0.000000114 0.000000040 16 6 -0.000000499 -0.000000222 0.000000139 17 6 -0.000000746 -0.000000379 0.000000233 18 6 -0.000000973 -0.000000360 0.000000220 19 6 -0.000000957 -0.000000201 0.000000076 20 6 -0.000000729 -0.000000078 -0.000000040 21 6 -0.000000111 0.000000070 -0.000000091 22 6 0.000000162 0.000000017 0.000000036 23 6 0.000000692 -0.000000009 0.000000092 24 6 0.000000547 -0.000000038 0.000000107 25 6 0.000000638 -0.000000060 0.000000135 26 6 0.000000949 -0.000000075 0.000000172 27 6 0.000001041 -0.000000115 0.000000223 28 6 0.000000862 -0.000000126 0.000000223 29 6 0.000000579 -0.000000102 0.000000170 30 6 0.000000465 -0.000000086 0.000000126 31 6 0.000000970 -0.000000151 0.000000280 32 1 -0.000000993 0.000000371 -0.000000462 33 1 -0.000000101 0.000000349 -0.000000330 34 1 -0.000000339 -0.000000228 0.000000172 35 1 -0.000001145 -0.000000504 0.000000318 36 1 -0.000000255 0.000000068 -0.000000089 37 1 0.000000915 -0.000000028 0.000000142 38 1 0.000001090 -0.000000047 0.000000184 39 1 0.000001278 -0.000000108 0.000000259 40 1 0.000000423 -0.000000129 0.000000175 41 1 0.000000238 -0.000000076 0.000000103 42 1 -0.000000440 0.000000361 -0.000000391 43 1 -0.000000101 0.000000428 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 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 0.000000010 Search for a local minimum. Step number 75 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 75 DE= 7.14D-11 DEPred=-1.19D-12 R=-6.01D+01 Trust test=-6.01D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00327 0.00447 0.00499 0.00830 Eigenvalues --- 0.01223 0.01504 0.01541 0.01707 0.01798 Eigenvalues --- 0.01830 0.01885 0.01964 0.02035 0.02070 Eigenvalues --- 0.02076 0.02087 0.02134 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02239 Eigenvalues --- 0.02304 0.02329 0.02393 0.02492 0.02521 Eigenvalues --- 0.02552 0.03536 0.04238 0.04803 0.04900 Eigenvalues --- 0.05528 0.06230 0.06472 0.07289 0.07360 Eigenvalues --- 0.07776 0.08266 0.09453 0.12553 0.12789 Eigenvalues --- 0.15350 0.15645 0.15845 0.15888 0.15972 Eigenvalues --- 0.15990 0.16003 0.16007 0.16027 0.16096 Eigenvalues --- 0.16247 0.16460 0.19081 0.20958 0.22030 Eigenvalues --- 0.22565 0.22944 0.23074 0.23400 0.23679 Eigenvalues --- 0.23876 0.24361 0.24507 0.24890 0.24950 Eigenvalues --- 0.25070 0.25090 0.25404 0.25859 0.26140 Eigenvalues --- 0.27361 0.28525 0.32250 0.33765 0.34279 Eigenvalues --- 0.34385 0.34801 0.34960 0.35242 0.35336 Eigenvalues --- 0.35366 0.35389 0.35453 0.35566 0.35830 Eigenvalues --- 0.35899 0.35997 0.36441 0.36774 0.39835 Eigenvalues --- 0.40435 0.40827 0.41140 0.41891 0.42502 Eigenvalues --- 0.43686 0.43878 0.44662 0.45523 0.45830 Eigenvalues --- 0.46193 0.46623 0.46813 0.47300 0.48905 Eigenvalues --- 0.49315 0.50432 0.51653 0.52446 0.52535 Eigenvalues --- 0.53173 0.54542 0.54840 0.56348 0.57020 Eigenvalues --- 0.60256 0.66436 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.43031912D-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= 8.43403687D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00004 -0.00004 -3.06675 D80 0.07445 -0.00000 0.00000 -0.00004 -0.00004 0.07441 D81 0.08716 -0.00000 0.00000 -0.00004 -0.00004 0.08712 D82 -3.05487 -0.00000 0.00000 -0.00004 -0.00004 -3.05490 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.952337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191736 5.345743 7.723918 2 9 0 -0.335880 7.412531 1.483846 3 9 0 2.977729 10.159951 4.812899 4 8 0 2.744289 5.924449 5.047893 5 1 0 1.795657 5.745317 5.010048 6 7 0 5.130061 6.101401 1.596950 7 7 0 4.904445 8.157184 2.514133 8 7 0 4.749718 7.198066 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118790 9.171743 15.934265 11 6 0 5.130451 7.448879 1.423892 12 6 0 4.882316 5.982329 2.886135 13 6 0 4.434283 7.540914 4.813508 14 6 0 2.940653 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396426 3.246459 17 6 0 0.444859 8.101590 2.330083 18 6 0 0.410452 9.499362 2.324944 19 6 0 1.256408 10.162270 3.182618 20 6 0 2.068633 9.490681 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218646 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071985 6.430092 12.141086 27 6 0 0.716489 6.904109 13.393318 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737145 9.171742 12.529729 30 6 0 1.092084 8.687489 11.281699 31 6 0 0.179506 8.772720 14.884712 32 1 0 5.308375 7.923458 0.468534 33 1 0 4.790167 5.064138 3.447900 34 1 0 1.201963 6.313919 3.200299 35 1 0 -0.324869 10.004645 1.700617 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206167 5.361705 12.008397 39 1 0 0.571442 6.216458 14.219325 40 1 0 0.605378 10.236666 12.688007 41 1 0 1.241870 9.368535 10.451443 42 1 0 4.693417 8.588160 4.956368 43 1 0 5.024715 6.919657 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042653 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608013 4.760738 4.200624 4.229331 10 N 9.348080 14.558728 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979196 3.041004 3.754283 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485636 17 C 6.303946 1.341817 4.100811 4.172986 3.815611 18 C 7.040913 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960275 23 C 1.692405 8.359072 6.623886 4.437163 4.346876 24 C 2.558908 8.498963 6.086600 4.896956 4.846846 25 C 3.991258 9.719093 7.085328 6.355388 6.282187 26 C 4.684125 10.794630 8.440737 7.305181 7.200300 27 C 6.061927 11.966683 9.451842 8.643948 8.531508 28 C 6.765337 12.172734 9.302934 9.132774 9.036691 29 C 6.312679 11.236446 8.096063 8.399488 8.331052 30 C 5.003430 9.983112 6.897041 7.016018 6.963117 31 C 8.189641 13.479575 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011534 5.970662 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425813 9.120297 7.691588 5.209797 5.074571 38 H 4.396403 10.832818 8.828181 7.150602 7.033601 39 H 6.750837 12.823659 10.479609 9.429830 9.302228 40 H 7.147016 11.592883 8.225039 9.030034 8.974410 41 H 4.952221 9.313057 5.952539 6.581591 6.560729 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841559 3.550349 5.556351 12.880223 17 C 5.146781 4.463729 4.539431 6.594196 13.657843 18 C 5.860957 4.693954 5.039347 6.832640 13.623547 19 C 5.831825 4.216090 4.589355 6.116186 12.863779 20 C 5.183930 3.489484 3.577875 5.029387 12.088882 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835197 2.305284 7.769188 24 C 8.882299 8.031640 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387307 26 C 11.302868 10.504705 9.466734 3.717020 4.829369 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175810 10.895314 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031378 34 H 4.248040 4.192472 3.664906 5.766896 13.117371 35 H 6.708377 5.605412 6.057639 7.738234 14.259485 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683290 3.342425 7.709906 38 H 11.150888 10.565652 9.441619 4.076596 5.628884 39 H 13.420826 12.631423 11.591417 5.821713 3.485850 40 H 12.672203 11.238947 10.569579 4.849335 3.492372 41 H 10.207558 8.825118 8.124704 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588704 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816844 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837606 7.201415 5.657071 4.737060 5.834838 24 C 9.032484 7.622655 5.701283 4.792940 5.749090 25 C 10.393786 9.047220 7.018453 6.159527 7.020456 26 C 11.505100 10.018644 8.138328 7.296596 8.232903 27 C 12.768986 11.340401 9.372335 8.554134 9.425870 28 C 13.030898 11.778284 9.630712 8.835299 9.574729 29 C 12.066855 10.970583 8.710252 7.928055 8.560070 30 C 10.724687 9.600481 7.370375 6.555480 7.230845 31 C 14.403405 13.185923 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570499 5.683203 6.795838 38 H 11.479897 9.854689 8.181449 7.345163 8.375066 39 H 13.639154 12.127639 10.254029 9.444010 10.360501 40 H 12.455052 11.509486 9.161623 8.420349 8.929417 41 H 10.015129 9.052796 6.731865 5.939044 6.489730 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248974 2.985236 22 C 4.478404 5.648288 6.065999 5.453518 4.276329 23 C 6.414822 7.599946 8.195513 7.749996 6.646288 24 C 6.522307 7.602224 7.965665 7.355240 6.286819 25 C 7.824277 8.813550 9.054551 8.386437 7.395039 26 C 8.948044 9.972110 10.306052 9.706561 8.708558 27 C 10.170818 11.131169 11.372683 10.731521 9.789332 28 C 10.405968 11.265315 11.335169 10.603476 9.740465 29 C 9.463364 10.259797 10.215268 9.413781 8.590331 30 C 8.139167 8.994087 9.019270 8.233900 7.342185 31 C 11.764643 12.575354 12.582890 11.833410 11.022359 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269022 8.457556 9.132153 8.759007 7.673569 38 H 8.995091 10.087433 10.560427 10.047006 9.007827 39 H 11.054636 12.038430 12.340165 11.740848 10.788576 40 H 9.878078 10.576905 10.391087 9.527949 8.793545 41 H 7.470071 8.258139 8.169966 7.312048 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103095 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655081 7.248938 8.694852 34 H 3.871665 4.586692 6.227139 6.565209 7.933186 35 H 6.002438 7.045570 9.117706 8.853341 9.876883 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664936 2.146930 42 H 2.702893 3.910495 6.129689 5.934282 7.125805 43 H 2.781765 3.515350 5.260547 5.426783 6.739646 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507022 13.754073 13.966706 12.958656 11.631224 33 H 9.553125 10.903747 11.457990 10.760065 9.390043 34 H 8.942487 10.221627 10.597865 9.768391 8.423475 35 H 11.123490 12.141541 12.048838 10.912894 9.774445 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269767 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330198 9.478086 9.586085 8.564370 7.279373 43 H 7.750527 8.999323 9.356095 8.542900 7.218618 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984016 5.188041 3.807685 0.000000 35 H 13.251128 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270453 6.972084 10.037490 38 H 4.578454 12.512358 9.285242 8.859420 11.408386 39 H 2.670362 14.643654 11.625363 11.037481 13.109987 40 H 2.673952 13.296038 11.386267 10.283991 11.029140 41 H 4.597553 10.875807 8.953651 7.868377 8.912702 42 H 10.907863 4.578281 3.834523 4.521747 6.147320 43 H 10.729776 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103078 4.794031 4.298845 4.958024 2.482135 42 H 2.680801 7.106749 8.503060 10.412397 8.899881 43 H 3.325794 6.093726 7.711588 9.822822 9.072590 41 42 43 41 H 0.000000 42 H 6.535901 0.000000 43 H 6.700779 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681811044 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000034 -0.000020 0.000011 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2136 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1941 1825. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 Conv=0.61D-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 -0.000000007 -0.000000041 2 9 -0.000000766 -0.000000493 0.000000371 3 9 -0.000000842 -0.000000024 -0.000000293 4 8 0.000000019 0.000000023 -0.000000055 5 1 0.000000021 -0.000000069 0.000000098 6 7 -0.000000536 0.000000387 -0.000000353 7 7 -0.000000730 0.000000397 -0.000000470 8 7 -0.000000436 0.000000305 -0.000000314 9 7 0.000000225 0.000000079 0.000000141 10 7 0.000001049 -0.000000165 0.000000346 11 6 -0.000000773 0.000000355 -0.000000444 12 6 -0.000000335 0.000000311 -0.000000426 13 6 -0.000000290 0.000000335 -0.000000316 14 6 -0.000000222 -0.000000014 -0.000000176 15 6 -0.000000527 0.000000203 -0.000000054 16 6 -0.000000532 -0.000000275 0.000000133 17 6 -0.000000754 -0.000000345 0.000000222 18 6 -0.000000861 -0.000000123 0.000000317 19 6 -0.000000859 -0.000000800 0.000000178 20 6 -0.000000746 0.000000229 -0.000000059 21 6 -0.000000061 0.000000092 -0.000000105 22 6 0.000000186 -0.000000028 -0.000000068 23 6 0.000000650 0.000000026 0.000000210 24 6 0.000000491 -0.000000106 0.000000181 25 6 0.000000670 -0.000000064 0.000000115 26 6 0.000000961 -0.000000039 0.000000125 27 6 0.000001088 -0.000000190 0.000000211 28 6 0.000000874 -0.000000122 0.000000178 29 6 0.000000557 -0.000000064 0.000000094 30 6 0.000000460 -0.000000138 0.000000133 31 6 0.000000945 -0.000000125 0.000000350 32 1 -0.000000990 0.000000369 -0.000000450 33 1 -0.000000106 0.000000360 -0.000000327 34 1 -0.000000333 -0.000000248 0.000000161 35 1 -0.000001141 -0.000000531 0.000000312 36 1 -0.000000254 0.000000116 -0.000000084 37 1 0.000000915 -0.000000065 0.000000159 38 1 0.000001114 -0.000000059 0.000000195 39 1 0.000001290 -0.000000116 0.000000298 40 1 0.000000398 -0.000000114 0.000000187 41 1 0.000000213 -0.000000061 0.000000085 42 1 -0.000000446 0.000000385 -0.000000380 43 1 -0.000000095 0.000000413 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000055 Search for a local minimum. Step number 76 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 76 DE= -1.00D-11 DEPred=-2.95D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00096 0.00321 0.00448 0.00481 0.00827 Eigenvalues --- 0.01223 0.01508 0.01541 0.01704 0.01798 Eigenvalues --- 0.01830 0.01889 0.01957 0.02035 0.02070 Eigenvalues --- 0.02076 0.02089 0.02138 0.02140 0.02151 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02254 Eigenvalues --- 0.02302 0.02330 0.02391 0.02492 0.02521 Eigenvalues --- 0.02554 0.03539 0.04244 0.04775 0.04898 Eigenvalues --- 0.05527 0.06225 0.06466 0.07216 0.07320 Eigenvalues --- 0.07759 0.08265 0.09453 0.12361 0.12712 Eigenvalues --- 0.15277 0.15647 0.15841 0.15886 0.15972 Eigenvalues --- 0.15990 0.16004 0.16007 0.16028 0.16096 Eigenvalues --- 0.16251 0.16442 0.19073 0.20919 0.22026 Eigenvalues --- 0.22565 0.22937 0.23020 0.23401 0.23677 Eigenvalues --- 0.23875 0.24364 0.24509 0.24888 0.24958 Eigenvalues --- 0.25070 0.25089 0.25416 0.25859 0.26147 Eigenvalues --- 0.27369 0.28524 0.32239 0.33766 0.34260 Eigenvalues --- 0.34383 0.34796 0.34960 0.35241 0.35338 Eigenvalues --- 0.35365 0.35385 0.35454 0.35565 0.35826 Eigenvalues --- 0.35898 0.35998 0.36438 0.36767 0.39818 Eigenvalues --- 0.40454 0.40712 0.41171 0.41873 0.42497 Eigenvalues --- 0.43613 0.43919 0.44658 0.45527 0.45854 Eigenvalues --- 0.46203 0.46598 0.46810 0.47235 0.48948 Eigenvalues --- 0.49362 0.50430 0.51687 0.52445 0.52553 Eigenvalues --- 0.53054 0.54494 0.54769 0.56389 0.57017 Eigenvalues --- 0.60254 0.66426 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.28437748D-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= 9.60247328D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006256 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96286 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 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0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00914 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00001 -0.00001 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 0.09682 0.00000 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-3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96808 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00001 -0.00001 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00001 0.00001 -3.12378 D78 0.00610 0.00000 0.00000 0.00001 0.00001 0.00611 D79 -3.06675 0.00000 0.00000 0.00009 0.00009 -3.06665 D80 0.07441 0.00000 0.00000 0.00009 0.00009 0.07450 D81 0.08712 0.00000 0.00000 0.00010 0.00010 0.08722 D82 -3.05490 0.00000 0.00000 0.00010 0.00010 -3.05481 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13145 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00001 -0.00001 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.158668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191705 5.345744 7.723914 2 9 0 -0.335857 7.412577 1.483808 3 9 0 2.977745 10.159952 4.812906 4 8 0 2.744251 5.924451 5.047888 5 1 0 1.795617 5.745332 5.010039 6 7 0 5.130050 6.101376 1.596963 7 7 0 4.904461 8.157161 2.514148 8 7 0 4.749710 7.198044 3.451820 9 7 0 1.893990 7.714961 8.751450 10 7 0 -0.118773 9.171733 15.934277 11 6 0 5.130464 7.448855 1.423908 12 6 0 4.882292 5.982305 2.886145 13 6 0 4.434270 7.540894 4.813518 14 6 0 2.940634 7.315772 5.143660 15 6 0 2.029510 8.098644 4.136090 16 6 0 1.210870 7.396450 3.246439 17 6 0 0.444881 8.101625 2.330056 18 6 0 0.410492 9.499398 2.324917 19 6 0 1.256446 10.162293 3.182603 20 6 0 2.068652 9.490693 4.049204 21 6 0 2.590295 7.835849 6.478408 22 6 0 2.218626 7.113598 7.600822 23 6 0 1.744026 5.493611 9.349322 24 6 0 1.636481 6.833509 9.730476 25 6 0 1.262304 7.312779 11.070124 26 6 0 1.072096 6.430098 12.141115 27 6 0 0.716604 6.904113 13.393350 28 6 0 0.546424 8.280085 13.593535 29 6 0 0.737046 9.171729 12.529712 30 6 0 1.091982 8.687479 11.281680 31 6 0 0.179519 8.772711 14.884723 32 1 0 5.308405 7.923433 0.468553 33 1 0 4.790123 5.064115 3.447907 34 1 0 1.201954 6.313944 3.200277 35 1 0 -0.324813 10.004692 1.700580 36 1 0 2.608056 8.912806 6.609431 37 1 0 1.571463 4.612066 9.951378 38 1 0 1.206368 5.361721 12.008444 39 1 0 0.571644 6.216467 14.219376 40 1 0 0.605198 10.236646 12.687973 41 1 0 1.241685 9.368520 10.451405 42 1 0 4.693416 8.588137 4.956381 43 1 0 5.024689 6.919628 5.492272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042676 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248435 0.000000 5 H 2.771582 4.444906 4.574402 0.966139 0.000000 6 N 6.836986 5.622116 5.607739 4.199074 4.784799 7 N 6.511895 5.392304 3.606617 4.008908 4.659539 8 N 5.312738 5.457297 3.710163 2.862051 3.642126 9 N 2.599549 7.608039 4.760739 4.200624 4.229334 10 N 9.348078 14.558770 11.586626 11.715597 11.607932 11 C 7.262882 5.466770 4.844538 4.599027 5.184934 12 C 5.572115 5.589392 4.979200 3.041002 3.754284 13 C 4.279975 5.818723 2.996819 2.350315 3.197679 14 C 3.331608 4.913174 2.863587 1.408373 1.948127 15 C 4.525179 3.619426 2.367745 2.463605 2.521224 16 C 5.021475 2.345099 3.634915 2.786263 2.485640 17 C 6.303966 1.341817 4.100812 4.172985 3.815615 18 C 7.040932 2.370511 3.635548 5.063719 4.818865 19 C 6.685608 3.603091 2.370815 4.863348 4.810381 20 C 5.540689 4.084297 1.362937 3.764557 3.876272 21 C 2.812611 5.804098 2.885389 2.392391 2.675422 22 C 1.772339 6.635708 4.198691 2.864930 2.960277 23 C 1.692405 8.359106 6.623887 4.437162 4.346884 24 C 2.558908 8.498997 6.086600 4.896955 4.846852 25 C 3.991258 9.719132 7.085330 6.355387 6.282192 26 C 4.684124 10.794711 8.440733 7.305180 7.200322 27 C 6.061926 11.966762 9.451839 8.643947 8.531526 28 C 6.765335 12.172775 9.302938 9.132772 9.036694 29 C 6.312677 11.236446 8.096074 8.399487 8.331041 30 C 5.003428 9.983106 6.897052 7.016016 6.963104 31 C 8.189639 13.479618 10.544952 10.557166 10.454003 32 H 8.306537 5.757552 5.413630 5.616149 6.140758 33 H 5.011519 5.970647 5.578125 2.736002 3.445487 34 H 4.730783 2.553061 4.532745 2.438043 1.987711 35 H 8.019925 2.601187 4.540657 6.105079 5.795764 36 H 3.760233 6.098304 2.218004 3.374497 3.640192 37 H 2.425815 9.120332 7.691590 5.209798 5.074580 38 H 4.396402 10.832933 8.828169 7.150601 7.033637 39 H 6.750837 12.823764 10.479603 9.429830 9.302256 40 H 7.147015 11.592854 8.225056 9.030032 8.974389 41 H 4.952219 9.313009 5.952557 6.581589 6.560700 42 H 4.942763 6.223688 2.331247 3.301944 4.059760 43 H 3.934862 6.711649 3.892456 2.527499 3.469644 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016385 6.939914 6.042219 0.000000 10 N 15.573561 14.365309 13.542869 7.600422 0.000000 11 C 1.358546 1.319621 2.078536 8.014889 15.526546 12 C 1.318163 2.206552 1.347437 6.806896 14.333068 13 C 3.592012 2.426513 1.439191 4.689416 12.126876 14 C 4.341355 3.388051 2.479706 3.777692 11.368464 15 C 4.477677 3.301433 2.945979 4.633263 12.040094 16 C 4.444993 3.841555 3.550343 5.556370 12.880249 17 C 5.146769 4.463724 4.539424 6.594219 13.657880 18 C 5.860946 4.693950 5.039341 6.832664 13.623588 19 C 5.831818 4.216088 4.589351 6.116204 12.863811 20 C 5.183928 3.489487 3.577874 5.029398 12.088901 21 C 5.769511 4.601517 3.772281 2.380372 9.926585 22 C 6.748875 5.846108 4.860837 1.338271 8.896394 23 C 8.481369 7.987644 6.835185 2.305285 7.769185 24 C 8.882290 8.031633 7.017592 1.342297 6.858233 25 C 10.303773 9.337184 8.379362 2.436601 5.387306 26 C 11.302841 10.504679 9.466702 3.717017 4.829369 27 C 12.620525 11.724560 10.732490 4.857052 3.506603 28 C 13.025902 11.906318 11.031446 5.057775 2.591640 29 C 12.175818 10.895330 10.119537 4.211408 3.510483 30 C 10.806835 9.575273 8.769498 2.826849 4.831882 31 C 14.429427 13.256511 12.412795 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134315 6.598646 14.031366 34 H 4.248027 4.192467 3.664898 5.766913 13.117395 35 H 6.708363 5.605405 6.057632 7.738263 14.259537 36 H 6.276099 4.755608 4.183013 2.555967 9.718817 37 H 9.202056 8.887573 7.683279 3.342425 7.709899 38 H 11.150844 10.565606 9.441566 4.076589 5.628886 39 H 13.420791 12.631388 11.591376 5.821710 3.485851 40 H 12.672224 11.238978 10.569608 4.849340 3.492372 41 H 10.207583 8.825155 8.124739 2.459595 5.652562 42 H 4.202418 2.488932 2.049203 4.796015 12.000497 43 H 3.981717 3.227253 2.077636 4.588690 11.855912 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262598 1.546164 0.000000 15 C 4.170620 3.765583 2.559856 1.567875 0.000000 16 C 4.322914 3.950817 3.587047 2.568665 1.398115 17 C 4.816836 4.948876 4.732571 3.842229 2.402669 18 C 5.224431 5.716809 5.120513 4.372088 2.804225 19 C 5.046163 5.541384 4.430596 3.845115 2.401127 20 C 4.520617 4.645219 3.159437 2.586207 1.395307 21 C 5.670115 4.646851 2.501819 1.474710 2.422808 22 C 6.837066 5.532008 3.586185 2.569010 3.607000 23 C 8.837598 7.201402 5.657058 4.737060 5.834852 24 C 9.032477 7.622644 5.701271 4.792940 5.749104 25 C 10.393780 9.047208 7.018441 6.159527 7.020471 26 C 11.505076 10.018612 8.138290 7.296591 8.232929 27 C 12.768965 11.340372 9.372302 8.554131 9.425895 28 C 13.030894 11.778274 9.630703 8.835299 9.574744 29 C 12.066868 10.970591 8.710266 7.928060 8.560074 30 C 10.724701 9.600491 7.370391 6.555485 7.230847 31 C 14.403402 13.185913 11.002247 10.229112 10.927486 32 H 1.081476 3.129585 4.448502 5.275625 4.922670 33 H 3.146330 1.080344 2.850607 3.371372 4.159681 34 H 4.458329 3.708577 3.815209 2.793458 2.178474 35 H 6.030663 6.685738 6.197544 5.454194 3.886844 36 H 5.949399 5.255743 2.905598 2.193082 2.667394 37 H 9.666002 7.921909 6.570487 5.683203 6.795852 38 H 11.479855 9.854637 8.181388 7.345152 8.375099 39 H 13.639122 12.127598 10.253982 9.444004 10.360533 40 H 12.455079 11.509508 9.161654 8.420358 8.929414 41 H 10.015160 9.052824 6.731907 5.939053 6.489719 42 H 3.737291 3.333453 1.088248 2.173989 2.829995 43 H 4.104005 2.773219 1.093285 2.149825 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766955 2.373147 1.375024 0.000000 20 C 2.401266 2.742556 2.392224 1.364449 0.000000 21 C 3.541400 4.677849 4.976989 4.248980 2.985239 22 C 4.478418 5.648305 6.066017 5.453530 4.276337 23 C 6.414845 7.599975 8.195542 7.750017 6.646300 24 C 6.522329 7.602253 7.965696 7.355261 6.286831 25 C 7.824301 8.813583 9.054586 8.386462 7.395054 26 C 8.948093 9.972176 10.306118 9.706607 8.708582 27 C 10.170865 11.131233 11.372749 10.731567 9.789356 28 C 10.405993 11.265350 11.335208 10.603506 9.740482 29 C 9.463365 10.259799 10.215275 9.413790 8.590339 30 C 8.139164 8.994084 9.019271 8.233905 7.342190 31 C 11.764669 12.575391 12.582931 11.833441 11.022377 32 H 4.978369 5.210644 5.469854 5.366277 5.076748 33 H 4.276848 5.418227 6.333561 6.208757 5.230923 34 H 1.083527 2.127498 3.397026 3.848775 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944766 4.863167 4.850818 3.889886 2.679491 37 H 7.269046 8.457586 9.132183 8.759028 7.673581 38 H 8.995159 10.087524 10.560516 10.047063 9.007855 39 H 11.054697 12.038515 12.340250 11.740906 10.788605 40 H 9.878063 10.576884 10.391072 9.527944 8.793547 41 H 7.470043 8.258101 8.169933 7.312030 6.456545 42 H 4.058589 5.018399 5.108663 4.175765 2.920096 43 H 4.451555 5.689585 6.162642 5.481706 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808432 3.604203 2.550017 1.471178 0.000000 26 C 6.028874 4.732438 3.020366 2.508477 1.400832 27 C 7.224629 5.987766 4.404461 3.777275 2.421193 28 C 7.416184 6.330052 5.216515 4.266618 2.795669 29 C 6.468182 5.543008 4.965626 3.756591 2.421154 30 C 5.103101 4.158743 3.789455 2.477886 1.401273 31 C 8.795208 7.743761 6.621242 5.696447 4.225517 32 H 6.596526 7.814847 9.873039 10.022683 11.363852 33 H 4.658936 5.297139 6.655064 7.248923 8.694837 34 H 3.871670 4.586705 6.227162 6.565231 7.933209 35 H 6.002447 7.045591 9.117741 8.853378 9.876927 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846887 3.493078 1.081374 2.233346 2.939562 38 H 6.214327 4.849833 2.716137 2.745960 2.165688 39 H 8.162104 6.879147 5.061070 4.654551 3.405393 40 H 6.947167 6.183501 5.910999 4.625114 3.405616 41 H 4.466826 3.763630 4.059785 2.664936 2.146930 42 H 2.702891 3.910488 6.129675 5.934269 7.125792 43 H 2.781762 3.515338 5.260524 5.426762 6.739625 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384941 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507002 13.754055 13.966704 12.958670 11.631239 33 H 9.553089 10.903714 11.457976 10.760070 9.390049 34 H 8.942536 10.221674 10.597889 9.768390 8.423470 35 H 11.123572 12.141623 12.048887 10.912904 9.774448 36 H 6.254802 7.323524 7.309471 6.214294 4.917232 37 H 2.889561 4.222729 5.269761 5.304205 4.313769 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393849 3.873507 3.397213 2.147731 1.084244 42 H 8.330156 9.478049 9.586076 8.564390 7.279396 43 H 7.750468 8.999271 9.356076 8.542916 7.218638 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876805 4.161834 0.000000 34 H 11.984039 5.188035 3.807669 0.000000 35 H 13.251179 6.130471 7.322910 4.266348 0.000000 36 H 8.625421 6.780938 5.437745 4.511490 5.821576 37 H 6.601998 10.716989 7.270437 6.972108 10.037526 38 H 4.578456 12.512321 9.285185 8.859490 11.408495 39 H 2.670362 14.643626 11.625319 11.037543 13.110093 40 H 2.673952 13.296065 11.386286 10.283973 11.029122 41 H 4.597553 10.875837 8.953675 7.868346 8.912663 42 H 10.907855 4.578280 3.834524 4.521743 6.147315 43 H 10.729759 5.130874 2.770808 4.498155 7.246496 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612434 2.219640 0.000000 39 H 8.326373 4.667929 2.453913 0.000000 40 H 6.535493 6.329180 4.958635 4.302111 0.000000 41 H 4.103098 4.794021 4.298844 4.958024 2.482136 42 H 2.680803 7.106737 8.502991 10.412343 8.899922 43 H 3.325796 6.093705 7.711495 9.822749 9.072631 41 42 43 41 H 0.000000 42 H 6.535956 0.000000 43 H 6.700835 1.783491 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): 0.3176247 0.0584395 0.0553715 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 2805.3677735286 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000083 0.000048 -0.000028 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1706 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2498 1720. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000490 -0.000000048 0.000000161 2 9 -0.000000711 -0.000000490 0.000000407 3 9 -0.000000459 0.000000236 0.000000059 4 8 -0.000000211 -0.000000034 -0.000000085 5 1 0.000000176 -0.000000122 0.000000120 6 7 -0.000000581 0.000000291 -0.000000447 7 7 -0.000000743 0.000000307 -0.000000396 8 7 -0.000000503 0.000000359 -0.000000396 9 7 0.000000289 -0.000000058 -0.000000171 10 7 0.000001061 -0.000000195 0.000000280 11 6 -0.000000738 0.000000426 -0.000000392 12 6 -0.000000243 0.000000385 -0.000000379 13 6 -0.000000384 0.000000248 -0.000000325 14 6 0.000000001 0.000000428 -0.000000207 15 6 -0.000000412 -0.000000511 0.000000266 16 6 -0.000000513 -0.000000136 0.000000070 17 6 -0.000000741 -0.000000471 0.000000183 18 6 -0.000001058 -0.000000472 0.000000185 19 6 -0.000001028 0.000000259 -0.000000044 20 6 -0.000000898 -0.000000320 -0.000000153 21 6 -0.000000198 0.000000028 -0.000000138 22 6 0.000000070 0.000000132 0.000000239 23 6 0.000000684 -0.000000008 -0.000000028 24 6 0.000000609 -0.000000068 0.000000065 25 6 0.000000606 -0.000000059 0.000000177 26 6 0.000000963 -0.000000130 0.000000156 27 6 0.000000999 -0.000000119 0.000000287 28 6 0.000000857 -0.000000168 0.000000242 29 6 0.000000594 -0.000000043 0.000000183 30 6 0.000000476 -0.000000064 0.000000102 31 6 0.000000987 -0.000000151 0.000000266 32 1 -0.000001002 0.000000370 -0.000000459 33 1 -0.000000101 0.000000364 -0.000000309 34 1 -0.000000348 -0.000000177 0.000000219 35 1 -0.000001148 -0.000000526 0.000000352 36 1 -0.000000246 0.000000061 -0.000000112 37 1 0.000000920 0.000000020 0.000000103 38 1 0.000001063 -0.000000007 0.000000193 39 1 0.000001266 -0.000000087 0.000000222 40 1 0.000000443 -0.000000147 0.000000174 41 1 0.000000256 -0.000000088 0.000000128 42 1 -0.000000409 0.000000330 -0.000000398 43 1 -0.000000136 0.000000458 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000065 Search for a local minimum. Step number 77 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 77 DE= 2.73D-12 DEPred=-2.16D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00079 0.00326 0.00449 0.00512 0.00832 Eigenvalues --- 0.01222 0.01500 0.01542 0.01704 0.01799 Eigenvalues --- 0.01831 0.01882 0.01972 0.02035 0.02071 Eigenvalues --- 0.02076 0.02082 0.02124 0.02138 0.02143 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02234 Eigenvalues --- 0.02306 0.02330 0.02396 0.02493 0.02521 Eigenvalues --- 0.02551 0.03536 0.04246 0.04810 0.04903 Eigenvalues --- 0.05530 0.06230 0.06480 0.07298 0.07398 Eigenvalues --- 0.07777 0.08268 0.09451 0.12568 0.12792 Eigenvalues --- 0.15361 0.15641 0.15858 0.15891 0.15973 Eigenvalues --- 0.15990 0.16004 0.16007 0.16025 0.16097 Eigenvalues --- 0.16240 0.16441 0.19094 0.20996 0.22029 Eigenvalues --- 0.22556 0.22952 0.23040 0.23410 0.23681 Eigenvalues --- 0.23876 0.24355 0.24520 0.24895 0.24955 Eigenvalues --- 0.25072 0.25096 0.25409 0.25858 0.26138 Eigenvalues --- 0.27352 0.28521 0.32231 0.33776 0.34286 Eigenvalues --- 0.34375 0.34796 0.34962 0.35241 0.35337 Eigenvalues --- 0.35365 0.35388 0.35452 0.35567 0.35836 Eigenvalues --- 0.35902 0.36001 0.36442 0.36787 0.39819 Eigenvalues --- 0.40411 0.40786 0.41213 0.41876 0.42505 Eigenvalues --- 0.43710 0.43878 0.44691 0.45516 0.45808 Eigenvalues --- 0.46176 0.46629 0.46823 0.47322 0.48849 Eigenvalues --- 0.49393 0.50461 0.51671 0.52445 0.52474 Eigenvalues --- 0.53128 0.54531 0.54857 0.56420 0.57045 Eigenvalues --- 0.60254 0.66478 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.06138706D-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: 0.41939 0.58061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003703 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 3.34924 0.00000 -0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 -0.00000 0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96286 -0.00000 -0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64222 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 -0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 -0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 -0.00000 0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 0.00000 -0.00000 2.04945 R42 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 -0.00000 0.00000 -0.00000 2.70202 R44 2.61716 0.00000 -0.00000 0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 -0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 -0.00000 0.00000 -0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 -0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 -0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 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0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 -0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A62 2.10113 0.00000 -0.00000 0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A64 2.09447 0.00000 -0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 -0.00000 0.00000 2.09149 A69 2.10125 0.00000 -0.00000 0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 -0.00000 -0.00000 -0.00000 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D40 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09684 -0.00000 -0.00001 -0.00000 -0.00001 0.09683 D46 -3.02885 -0.00000 -0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96293 -0.00000 -0.00001 -0.00000 -0.00001 -1.96294 D48 1.19457 -0.00000 -0.00000 -0.00000 -0.00001 1.19457 D49 2.22135 -0.00000 -0.00001 -0.00000 -0.00001 2.22134 D50 -0.90433 -0.00000 -0.00001 -0.00000 -0.00001 -0.90434 D51 -3.10328 -0.00000 -0.00000 0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 -0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 -0.00000 -0.00000 -0.00000 0.07163 D62 -3.13710 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96808 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 -0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 -0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00001 -3.11393 D73 -3.07339 -0.00000 -0.00000 0.00000 0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12378 0.00000 -0.00001 0.00000 -0.00001 -3.12379 D78 0.00611 -0.00000 -0.00000 -0.00000 -0.00000 0.00610 D79 -3.06665 -0.00000 -0.00005 0.00000 -0.00005 -3.06671 D80 0.07450 -0.00000 -0.00005 -0.00000 -0.00005 0.07445 D81 0.08722 -0.00000 -0.00006 0.00000 -0.00006 0.08716 D82 -3.05481 -0.00000 -0.00006 0.00000 -0.00006 -3.05486 D83 -3.13876 0.00000 -0.00000 0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 -0.00001 -0.00000 -0.00001 0.00970 D85 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D86 -3.13145 -0.00000 -0.00001 0.00000 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00296 0.00000 0.00000 -0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 -0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D94 -0.00556 0.00000 0.00000 -0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.966515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191726 5.345743 7.723916 2 9 0 -0.335875 7.412552 1.483836 3 9 0 2.977740 10.159951 4.812901 4 8 0 2.744275 5.924450 5.047890 5 1 0 1.795642 5.745323 5.010046 6 7 0 5.130057 6.101390 1.596954 7 7 0 4.904450 8.157174 2.514137 8 7 0 4.749716 7.198056 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118787 9.171740 15.934268 11 6 0 5.130454 7.448868 1.423896 12 6 0 4.882308 5.982318 2.886138 13 6 0 4.434279 7.540905 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136097 16 6 0 1.210867 7.396437 3.246454 17 6 0 0.444866 8.101606 2.330076 18 6 0 0.410467 9.499379 2.324938 19 6 0 1.256425 10.162280 3.182614 20 6 0 2.068643 9.490686 4.049208 21 6 0 2.590308 7.835849 6.478409 22 6 0 2.218640 7.113598 7.600823 23 6 0 1.744039 5.493610 9.349323 24 6 0 1.636486 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072031 6.430094 12.141098 27 6 0 0.716535 6.904111 13.393331 28 6 0 0.546416 8.280089 13.593528 29 6 0 0.737102 9.171737 12.529720 30 6 0 1.092041 8.687485 11.281690 31 6 0 0.179509 8.772717 14.884715 32 1 0 5.308384 7.923446 0.468539 33 1 0 4.790153 5.064128 3.447902 34 1 0 1.201957 6.313930 3.200293 35 1 0 -0.324849 10.004666 1.700609 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571482 4.612065 9.951378 38 1 0 1.206251 5.361712 12.008416 39 1 0 0.571525 6.216462 14.219345 40 1 0 0.605301 10.236658 12.687991 41 1 0 1.241792 9.368529 10.451426 42 1 0 4.693419 8.588150 4.956372 43 1 0 5.024707 6.919644 5.492262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771577 4.444904 4.574403 0.966138 0.000000 6 N 6.836992 5.622131 5.607736 4.199074 4.784799 7 N 6.511898 5.392308 3.606611 4.008905 4.659536 8 N 5.312744 5.457304 3.710159 2.862050 3.642125 9 N 2.599549 7.608020 4.760739 4.200624 4.229330 10 N 9.348080 14.558738 11.586623 11.715598 11.607928 11 C 7.262886 5.466779 4.844533 4.599025 5.184931 12 C 5.572123 5.589405 4.979197 3.041004 3.754285 13 C 4.279982 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485638 17 C 6.303952 1.341817 4.100811 4.172986 3.815613 18 C 7.040919 2.370511 3.635547 5.063719 4.818864 19 C 6.685600 3.603092 2.370815 4.863349 4.810382 20 C 5.540684 4.084297 1.362937 3.764557 3.876272 21 C 2.812611 5.804092 2.885389 2.392391 2.675421 22 C 1.772339 6.635694 4.198691 2.864931 2.960275 23 C 1.692405 8.359082 6.623887 4.437163 4.346878 24 C 2.558908 8.498973 6.086601 4.896956 4.846847 25 C 3.991258 9.719103 7.085330 6.355388 6.282187 26 C 4.684125 10.794658 8.440736 7.305181 7.200307 27 C 6.061927 11.966709 9.451842 8.643948 8.531514 28 C 6.765336 12.172744 9.302937 9.132773 9.036690 29 C 6.312678 11.236439 8.096069 8.399488 8.331045 30 C 5.003429 9.983102 6.897047 7.016018 6.963109 31 C 8.189640 13.479585 10.544949 10.557167 10.453999 32 H 8.306540 5.757560 5.413624 5.616146 6.140754 33 H 5.011529 5.970662 5.578124 2.736006 3.445492 34 H 4.730771 2.553061 4.532745 2.438044 1.987708 35 H 8.019909 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098299 2.218005 3.374497 3.640193 37 H 2.425814 9.120307 7.691590 5.209798 5.074573 38 H 4.396403 10.832861 8.828177 7.150602 7.033614 39 H 6.750837 12.823697 10.479607 9.429831 9.302238 40 H 7.147016 11.592863 8.225047 9.030033 8.974400 41 H 4.952220 9.313030 5.952548 6.581590 6.560715 42 H 4.942770 6.223691 2.331244 3.301944 4.059761 43 H 3.934873 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633254 12.040082 16 C 4.445002 3.841558 3.550349 5.556356 12.880229 17 C 5.146781 4.463727 4.539430 6.594202 13.657852 18 C 5.860957 4.693953 5.039346 6.832646 13.623558 19 C 5.831825 4.216089 4.589355 6.116191 12.863788 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772282 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896394 23 C 8.481376 7.987649 6.835193 2.305284 7.769187 24 C 8.882296 8.031638 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387307 26 C 11.302858 10.504695 9.466722 3.717019 4.829369 27 C 12.620540 11.724574 10.732509 4.857053 3.506603 28 C 13.025908 11.906321 11.031452 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211406 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429432 13.256514 12.412801 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598653 14.031375 34 H 4.248039 4.192471 3.664905 5.766899 13.117376 35 H 6.708376 5.605411 6.057638 7.738241 14.259498 36 H 6.276099 4.755606 4.183011 2.555968 9.718815 37 H 9.202063 8.887578 7.683286 3.342425 7.709903 38 H 11.150871 10.565634 9.441598 4.076593 5.628885 39 H 13.420813 12.631409 11.591401 5.821712 3.485850 40 H 12.672212 11.238961 10.569593 4.849337 3.492373 41 H 10.207569 8.825134 8.124720 2.459590 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000504 43 H 3.981716 3.227254 2.077635 4.588700 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430597 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569011 3.606993 23 C 8.837603 7.201411 5.657067 4.737060 5.834842 24 C 9.032482 7.622652 5.701280 4.792940 5.749094 25 C 10.393784 9.047217 7.018450 6.159527 7.020461 26 C 11.505091 10.018632 8.138314 7.296594 8.232912 27 C 12.768978 11.340390 9.372323 8.554133 9.425878 28 C 13.030897 11.778281 9.630710 8.835299 9.574733 29 C 12.066861 10.970588 8.710259 7.928057 8.560069 30 C 10.724694 9.600487 7.370383 6.555482 7.230844 31 C 14.403405 13.185920 11.002254 10.229111 10.927474 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708590 3.815213 2.793458 2.178474 35 H 6.030673 6.685750 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683203 6.795843 38 H 11.479881 9.854669 8.181425 7.345159 8.375078 39 H 13.639142 12.127624 10.254011 9.444008 10.360512 40 H 12.455064 11.509497 9.161638 8.420353 8.929413 41 H 10.015142 9.052809 6.731884 5.939048 6.489723 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766955 2.373148 1.375024 0.000000 20 C 2.401265 2.742556 2.392223 1.364449 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985237 22 C 4.478408 5.648292 6.066004 5.453521 4.276332 23 C 6.414829 7.599955 8.195522 7.750003 6.646292 24 C 6.522313 7.602232 7.965674 7.355246 6.286823 25 C 7.824283 8.813559 9.054560 8.386444 7.395044 26 C 8.948061 9.972133 10.306074 9.706577 8.708567 27 C 10.170834 11.131190 11.372705 10.731537 9.789341 28 C 10.405974 11.265324 11.335179 10.603485 9.740470 29 C 9.463360 10.259792 10.215264 9.413780 8.590332 30 C 8.139162 8.994081 9.019264 8.233898 7.342185 31 C 11.764650 12.575363 12.582901 11.833419 11.022364 32 H 4.978373 5.210650 5.469860 5.366279 5.076746 33 H 4.276860 5.418240 6.333573 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848776 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269029 8.457565 9.132162 8.759014 7.673573 38 H 8.995116 10.087467 10.560460 10.047027 9.007838 39 H 11.054657 12.038461 12.340195 11.740869 10.788586 40 H 9.878067 10.576890 10.391074 9.527942 8.793544 41 H 7.470055 8.258117 8.169947 7.312036 6.456546 42 H 4.058592 5.018402 5.108665 4.175767 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658940 5.297146 6.655075 7.248933 8.694847 34 H 3.871666 4.586695 6.227146 6.565215 7.933191 35 H 6.002440 7.045576 9.117716 8.853351 9.876895 36 H 1.085043 2.090852 4.465921 3.874063 4.926350 37 H 4.846886 3.493078 1.081374 2.233346 2.939564 38 H 6.214334 4.849837 2.716135 2.745962 2.165688 39 H 8.162108 6.879148 5.061070 4.654552 3.405393 40 H 6.947162 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129685 5.934278 7.125801 43 H 2.781764 3.515346 5.260539 5.426776 6.739640 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410043 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507014 13.754067 13.966706 12.958662 11.631231 33 H 9.553112 10.903735 11.457986 10.760069 9.390047 34 H 8.942503 10.221642 10.597870 9.768386 8.423469 35 H 11.123518 12.141568 12.048850 10.912890 9.774439 36 H 6.254807 7.323527 7.309470 6.214289 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330182 9.478072 9.586084 8.564381 7.279385 43 H 7.750505 8.999304 9.356090 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984021 5.188040 3.807685 0.000000 35 H 13.251141 6.130480 7.322923 4.266348 0.000000 36 H 8.625419 6.780936 5.437746 4.511486 5.821569 37 H 6.602002 10.716992 7.270448 6.972091 10.037501 38 H 4.578455 12.512343 9.285220 8.859446 11.408426 39 H 2.670362 14.643644 11.625347 11.037503 13.110024 40 H 2.673952 13.296050 11.386277 10.283978 11.029124 41 H 4.597553 10.875819 8.953662 7.868360 8.912678 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770805 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329187 4.958635 4.302111 0.000000 41 H 4.103086 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503033 10.412377 8.899900 43 H 3.325795 6.093719 7.711552 9.822794 9.072610 41 42 43 41 H 0.000000 42 H 6.535926 0.000000 43 H 6.700805 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680055220 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000048 -0.000028 0.000016 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2168 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2835 1367. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000460 0.000000044 0.000000094 2 9 -0.000000788 -0.000000544 0.000000328 3 9 -0.000000711 0.000000097 -0.000000146 4 8 -0.000000054 0.000000044 -0.000000048 5 1 0.000000070 -0.000000081 0.000000086 6 7 -0.000000536 0.000000343 -0.000000402 7 7 -0.000000720 0.000000356 -0.000000403 8 7 -0.000000443 0.000000331 -0.000000390 9 7 0.000000255 -0.000000124 0.000000030 10 7 0.000001065 -0.000000187 0.000000292 11 6 -0.000000780 0.000000380 -0.000000421 12 6 -0.000000336 0.000000345 -0.000000341 13 6 -0.000000269 0.000000326 -0.000000304 14 6 -0.000000272 0.000000047 -0.000000026 15 6 -0.000000433 -0.000000110 0.000000046 16 6 -0.000000490 -0.000000227 0.000000140 17 6 -0.000000772 -0.000000417 0.000000250 18 6 -0.000001071 -0.000000544 0.000000106 19 6 -0.000000900 0.000000202 0.000000136 20 6 -0.000000640 -0.000000230 0.000000033 21 6 -0.000000138 0.000000040 0.000000051 22 6 0.000000203 0.000000094 -0.000000054 23 6 0.000000698 0.000000007 0.000000058 24 6 0.000000542 0.000000049 0.000000031 25 6 0.000000653 -0.000000072 0.000000136 26 6 0.000000954 -0.000000055 0.000000175 27 6 0.000001057 -0.000000065 0.000000235 28 6 0.000000865 -0.000000124 0.000000213 29 6 0.000000552 -0.000000137 0.000000196 30 6 0.000000449 -0.000000091 0.000000149 31 6 0.000000986 -0.000000176 0.000000214 32 1 -0.000000989 0.000000377 -0.000000475 33 1 -0.000000103 0.000000361 -0.000000339 34 1 -0.000000339 -0.000000230 0.000000166 35 1 -0.000001173 -0.000000464 0.000000276 36 1 -0.000000252 0.000000012 -0.000000108 37 1 0.000000925 -0.000000005 0.000000125 38 1 0.000001099 -0.000000033 0.000000190 39 1 0.000001291 -0.000000096 0.000000246 40 1 0.000000418 -0.000000156 0.000000168 41 1 0.000000224 -0.000000088 0.000000113 42 1 -0.000000444 0.000000358 -0.000000397 43 1 -0.000000113 0.000000444 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000038 Search for a local minimum. Step number 78 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 78 DE= -5.64D-11 DEPred=-2.97D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00091 0.00326 0.00447 0.00480 0.00821 Eigenvalues --- 0.01223 0.01508 0.01541 0.01706 0.01798 Eigenvalues --- 0.01829 0.01892 0.01948 0.02035 0.02070 Eigenvalues --- 0.02076 0.02091 0.02138 0.02141 0.02153 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02261 Eigenvalues --- 0.02303 0.02332 0.02392 0.02492 0.02521 Eigenvalues --- 0.02552 0.03540 0.04255 0.04790 0.04900 Eigenvalues --- 0.05526 0.06232 0.06457 0.07262 0.07323 Eigenvalues --- 0.07760 0.08261 0.09442 0.12522 0.12762 Eigenvalues --- 0.15290 0.15642 0.15834 0.15884 0.15972 Eigenvalues --- 0.15991 0.16004 0.16007 0.16025 0.16096 Eigenvalues --- 0.16254 0.16472 0.19067 0.20933 0.22025 Eigenvalues --- 0.22572 0.22942 0.23037 0.23401 0.23677 Eigenvalues --- 0.23873 0.24353 0.24518 0.24883 0.24956 Eigenvalues --- 0.25078 0.25091 0.25418 0.25860 0.26140 Eigenvalues --- 0.27337 0.28527 0.32233 0.33777 0.34274 Eigenvalues --- 0.34374 0.34803 0.34958 0.35243 0.35336 Eigenvalues --- 0.35365 0.35387 0.35454 0.35568 0.35828 Eigenvalues --- 0.35902 0.36002 0.36432 0.36772 0.39803 Eigenvalues --- 0.40476 0.40834 0.41155 0.41897 0.42505 Eigenvalues --- 0.43714 0.43913 0.44637 0.45514 0.45771 Eigenvalues --- 0.46190 0.46625 0.46809 0.47334 0.48880 Eigenvalues --- 0.49354 0.50412 0.51657 0.52417 0.52507 Eigenvalues --- 0.53142 0.54623 0.54809 0.56345 0.57007 Eigenvalues --- 0.60237 0.66400 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.11957070D-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: 0.78000 0.22000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 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 3.34924 -0.00000 -0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 -0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 -0.00000 -0.00000 0.00000 -0.00000 2.66144 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 -0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 0.00000 2.52897 R14 2.53657 -0.00000 -0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 -0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 -0.00000 0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 0.00000 2.78680 R23 2.64206 0.00000 -0.00000 0.00000 -0.00000 2.64206 R24 2.63675 0.00000 -0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 -0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 -0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 -0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 -0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 -0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 -0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 -0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 0.00000 2.15056 A11 2.12054 0.00000 -0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 -0.00000 0.00000 -0.00000 1.92578 A13 2.21600 0.00000 -0.00000 0.00000 0.00000 2.21600 A14 2.14140 0.00000 0.00000 -0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 -0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 -0.00000 0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 0.00000 1.83798 A22 1.94824 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-3.01431 D58 0.08127 -0.00000 -0.00000 0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 -0.00000 0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 -0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 -0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 -0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 0.00000 -0.04731 D71 0.08385 0.00000 -0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 -0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 -0.00000 0.00000 -0.00000 -3.07339 D74 0.01202 0.00000 -0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 -0.00000 0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 -0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 -0.00000 0.00000 0.00610 D79 -3.06671 0.00000 0.00001 0.00000 0.00001 -3.06670 D80 0.07445 0.00000 0.00001 -0.00000 0.00001 0.07446 D81 0.08716 0.00000 0.00001 0.00000 0.00001 0.08718 D82 -3.05486 0.00000 0.00001 -0.00000 0.00001 -3.05485 D83 -3.13876 -0.00000 0.00000 -0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 -0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 -0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 -0.00000 0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 -0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D93 3.13363 -0.00000 -0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.428843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191721 5.345744 7.723915 2 9 0 -0.335870 7.412557 1.483830 3 9 0 2.977740 10.159951 4.812903 4 8 0 2.744270 5.924450 5.047890 5 1 0 1.795637 5.745325 5.010044 6 7 0 5.130056 6.101386 1.596957 7 7 0 4.904453 8.157171 2.514140 8 7 0 4.749714 7.198053 3.451814 9 7 0 1.893995 7.714961 8.751448 10 7 0 -0.118783 9.171737 15.934270 11 6 0 5.130457 7.448864 1.423899 12 6 0 4.882305 5.982315 2.886141 13 6 0 4.434277 7.540903 4.813513 14 6 0 2.940644 7.315773 5.143661 15 6 0 2.029510 8.098638 4.136095 16 6 0 1.210868 7.396439 3.246450 17 6 0 0.444869 8.101610 2.330071 18 6 0 0.410472 9.499383 2.324933 19 6 0 1.256429 10.162284 3.182612 20 6 0 2.068644 9.490688 4.049207 21 6 0 2.590305 7.835849 6.478408 22 6 0 2.218636 7.113598 7.600822 23 6 0 1.744036 5.493611 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072045 6.430095 12.141101 27 6 0 0.716551 6.904111 13.393335 28 6 0 0.546418 8.280088 13.593530 29 6 0 0.737090 9.171735 12.529719 30 6 0 1.092028 8.687484 11.281688 31 6 0 0.179512 8.772715 14.884717 32 1 0 5.308389 7.923442 0.468542 33 1 0 4.790146 5.064125 3.447904 34 1 0 1.201957 6.313933 3.200289 35 1 0 -0.324841 10.004672 1.700602 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571478 4.612066 9.951378 38 1 0 1.206277 5.361714 12.008422 39 1 0 0.571551 6.216463 14.219352 40 1 0 0.605278 10.236655 12.687988 41 1 0 1.241768 9.368527 10.451421 42 1 0 4.693418 8.588147 4.956374 43 1 0 5.024703 6.919641 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444904 4.574402 0.966138 0.000000 6 N 6.836990 5.622127 5.607738 4.199074 4.784798 7 N 6.511897 5.392307 3.606614 4.008905 4.659536 8 N 5.312742 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608024 4.760737 4.200624 4.229332 10 N 9.348079 14.558746 11.586623 11.715597 11.607929 11 C 7.262885 5.466777 4.844536 4.599026 5.184931 12 C 5.572121 5.589402 4.979199 3.041003 3.754284 13 C 4.279980 5.818726 2.996817 2.350314 3.197679 14 C 3.331608 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485638 17 C 6.303954 1.341817 4.100812 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818864 19 C 6.685601 3.603093 2.370816 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960276 23 C 1.692405 8.359087 6.623885 4.437162 4.346879 24 C 2.558908 8.498978 6.086599 4.896955 4.846848 25 C 3.991258 9.719110 7.085329 6.355387 6.282188 26 C 4.684124 10.794669 8.440734 7.305180 7.200311 27 C 6.061926 11.966721 9.451840 8.643947 8.531516 28 C 6.765336 12.172751 9.302936 9.132773 9.036692 29 C 6.312678 11.236441 8.096069 8.399487 8.331045 30 C 5.003429 9.983104 6.897047 7.016017 6.963109 31 C 8.189640 13.479593 10.544949 10.557166 10.454000 32 H 8.306539 5.757558 5.413627 5.616146 6.140754 33 H 5.011526 5.970659 5.578125 2.736005 3.445490 34 H 4.730773 2.553061 4.532745 2.438044 1.987708 35 H 8.019912 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098300 2.218003 3.374497 3.640193 37 H 2.425814 9.120312 7.691588 5.209797 5.074574 38 H 4.396402 10.832876 8.828174 7.150601 7.033619 39 H 6.750836 12.823711 10.479605 9.429829 9.302242 40 H 7.147015 11.592862 8.225049 9.030033 8.974398 41 H 4.952220 9.313026 5.952549 6.581590 6.560713 42 H 4.942768 6.223690 2.331244 3.301944 4.059760 43 H 3.934870 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365311 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526548 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633256 12.040085 16 C 4.445000 3.841557 3.550347 5.556359 12.880234 17 C 5.146778 4.463727 4.539429 6.594205 13.657859 18 C 5.860955 4.693953 5.039345 6.832649 13.623565 19 C 5.831825 4.216090 4.589355 6.116193 12.863793 20 C 5.183931 3.489486 3.577875 5.029391 12.088891 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481373 7.987647 6.835190 2.305284 7.769186 24 C 8.882294 8.031636 7.017597 1.342297 6.858233 25 C 10.303777 9.337187 8.379367 2.436602 5.387306 26 C 11.302853 10.504691 9.466716 3.717019 4.829369 27 C 12.620536 11.724571 10.732504 4.857053 3.506603 28 C 13.025906 11.906320 11.031450 5.057775 2.591640 29 C 12.175815 10.895324 10.119532 4.211407 3.510483 30 C 10.806831 9.575266 8.769493 2.826848 4.831882 31 C 14.429430 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437797 33 H 2.148827 3.232942 2.134314 6.598651 14.031372 34 H 4.248036 4.192470 3.664903 5.766902 13.117380 35 H 6.708374 5.605410 6.057637 7.738245 14.259507 36 H 6.276099 4.755606 4.183012 2.555968 9.718816 37 H 9.202060 8.887576 7.683284 3.342425 7.709902 38 H 11.150864 10.565627 9.441590 4.076592 5.628885 39 H 13.420807 12.631404 11.591395 5.821711 3.485850 40 H 12.672215 11.238966 10.569596 4.849338 3.492372 41 H 10.207573 8.825139 8.124724 2.459592 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000503 43 H 3.981716 3.227254 2.077635 4.588697 11.855921 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950825 3.587049 2.568665 1.398115 17 C 4.816841 4.948885 4.732573 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430597 3.845116 2.401129 20 C 4.520618 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837601 7.201408 5.657064 4.737060 5.834843 24 C 9.032480 7.622649 5.701277 4.792940 5.749095 25 C 10.393783 9.047214 7.018448 6.159527 7.020462 26 C 11.505087 10.018627 8.138308 7.296592 8.232915 27 C 12.768974 11.340385 9.372318 8.554132 9.425881 28 C 13.030896 11.778279 9.630708 8.835299 9.574735 29 C 12.066863 10.970588 8.710261 7.928058 8.560070 30 C 10.724696 9.600487 7.370385 6.555483 7.230844 31 C 14.403404 13.185918 11.002252 10.229111 10.927477 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458334 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685748 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666005 7.921915 6.570492 5.683203 6.795844 38 H 11.479874 9.854661 8.181416 7.345156 8.375082 39 H 13.639136 12.127617 10.254004 9.444006 10.360516 40 H 12.455068 11.509499 9.161641 8.420354 8.929413 41 H 10.015147 9.052812 6.731890 5.939049 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478410 5.648295 6.066006 5.453523 4.276332 23 C 6.414832 7.599959 8.195525 7.750005 6.646293 24 C 6.522316 7.602236 7.965678 7.355249 6.286824 25 C 7.824287 8.813564 9.054565 8.386448 7.395045 26 C 8.948067 9.972142 10.306083 9.706583 8.708569 27 C 10.170841 11.131200 11.372714 10.731543 9.789343 28 C 10.405978 11.265330 11.335185 10.603489 9.740473 29 C 9.463362 10.259794 10.215267 9.413783 8.590334 30 C 8.139163 8.994082 9.019266 8.233899 7.342186 31 C 11.764654 12.575370 12.582907 11.833424 11.022367 32 H 4.978372 5.210649 5.469860 5.366281 5.076748 33 H 4.276857 5.418237 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269032 8.457569 9.132166 8.759016 7.673574 38 H 8.995125 10.087479 10.560471 10.047034 9.007841 39 H 11.054666 12.038472 12.340207 11.740877 10.788590 40 H 9.878067 10.576889 10.391074 9.527943 8.793545 41 H 7.470053 8.258114 8.169944 7.312035 6.456546 42 H 4.058591 5.018401 5.108664 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873041 10.022685 11.363854 33 H 4.658939 5.297144 6.655072 7.248930 8.694844 34 H 3.871667 4.586697 6.227149 6.565218 7.933195 35 H 6.002441 7.045579 9.117721 8.853356 9.876902 36 H 1.085043 2.090852 4.465921 3.874062 4.926350 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214332 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879148 5.061069 4.654551 3.405393 40 H 6.947163 6.183499 5.911001 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910492 6.129682 5.934276 7.125799 43 H 2.781764 3.515344 5.260535 5.426773 6.739636 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507011 13.754064 13.966705 12.958664 11.631233 33 H 9.553105 10.903729 11.457982 10.760068 9.390047 34 H 8.942510 10.221649 10.597874 9.768387 8.423469 35 H 11.123529 12.141580 12.048859 10.912893 9.774441 36 H 6.254806 7.323526 7.309471 6.214290 4.917228 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330176 9.478067 9.586082 8.564383 7.279387 43 H 7.750496 8.999296 9.356086 8.542910 7.218630 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876811 4.161834 0.000000 34 H 11.984025 5.188039 3.807681 0.000000 35 H 13.251150 6.130479 7.322920 4.266348 0.000000 36 H 8.625420 6.780936 5.437745 4.511487 5.821570 37 H 6.602000 10.716990 7.270444 6.972094 10.037505 38 H 4.578455 12.512337 9.285211 8.859455 11.408440 39 H 2.670362 14.643639 11.625339 11.037511 13.110039 40 H 2.673952 13.296054 11.386278 10.283978 11.029124 41 H 4.597553 10.875824 8.953665 7.868357 8.912675 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729768 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219634 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535487 6.329185 4.958635 4.302111 0.000000 41 H 4.103089 4.794025 4.298844 4.958024 2.482135 42 H 2.680803 7.106743 8.503023 10.412369 8.899906 43 H 3.325795 6.093715 7.711538 9.822783 9.072614 41 42 43 41 H 0.000000 42 H 6.535933 0.000000 43 H 6.700811 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680238278 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000011 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2982 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.13D-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 0.000000477 0.000000013 0.000000048 2 9 -0.000000743 -0.000000487 0.000000389 3 9 -0.000000694 0.000000113 -0.000000164 4 8 0.000000029 0.000000062 -0.000000047 5 1 -0.000000024 -0.000000114 0.000000089 6 7 -0.000000530 0.000000373 -0.000000410 7 7 -0.000000739 0.000000319 -0.000000402 8 7 -0.000000435 0.000000353 -0.000000353 9 7 0.000000260 0.000000019 -0.000000012 10 7 0.000001063 -0.000000187 0.000000290 11 6 -0.000000775 0.000000369 -0.000000441 12 6 -0.000000336 0.000000371 -0.000000359 13 6 -0.000000314 0.000000305 -0.000000349 14 6 -0.000000175 0.000000166 -0.000000107 15 6 -0.000000504 -0.000000136 -0.000000002 16 6 -0.000000504 -0.000000193 0.000000148 17 6 -0.000000740 -0.000000349 0.000000237 18 6 -0.000000950 -0.000000382 0.000000246 19 6 -0.000001005 -0.000000232 0.000000027 20 6 -0.000000746 -0.000000099 -0.000000040 21 6 -0.000000096 0.000000046 -0.000000127 22 6 0.000000160 0.000000026 0.000000047 23 6 0.000000694 -0.000000054 0.000000091 24 6 0.000000530 -0.000000041 0.000000102 25 6 0.000000646 -0.000000051 0.000000148 26 6 0.000000931 -0.000000086 0.000000220 27 6 0.000001042 -0.000000066 0.000000230 28 6 0.000000855 -0.000000118 0.000000251 29 6 0.000000567 -0.000000136 0.000000208 30 6 0.000000465 -0.000000053 0.000000136 31 6 0.000000983 -0.000000170 0.000000228 32 1 -0.000000990 0.000000370 -0.000000465 33 1 -0.000000100 0.000000339 -0.000000329 34 1 -0.000000336 -0.000000220 0.000000164 35 1 -0.000001125 -0.000000505 0.000000335 36 1 -0.000000255 0.000000069 -0.000000088 37 1 0.000000911 -0.000000046 0.000000159 38 1 0.000001092 -0.000000062 0.000000177 39 1 0.000001277 -0.000000109 0.000000249 40 1 0.000000427 -0.000000131 0.000000170 41 1 0.000000241 -0.000000073 0.000000090 42 1 -0.000000442 0.000000361 -0.000000385 43 1 -0.000000090 0.000000425 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000017 Search for a local minimum. Step number 79 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 79 DE= -3.64D-12 DEPred=-2.43D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00323 0.00449 0.00497 0.00830 Eigenvalues --- 0.01219 0.01503 0.01542 0.01705 0.01799 Eigenvalues --- 0.01831 0.01884 0.01970 0.02036 0.02071 Eigenvalues --- 0.02076 0.02084 0.02133 0.02138 0.02144 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02241 Eigenvalues --- 0.02304 0.02331 0.02394 0.02492 0.02521 Eigenvalues --- 0.02553 0.03537 0.04257 0.04801 0.04902 Eigenvalues --- 0.05529 0.06222 0.06476 0.07288 0.07359 Eigenvalues --- 0.07765 0.08269 0.09451 0.12560 0.12775 Eigenvalues --- 0.15333 0.15647 0.15851 0.15886 0.15973 Eigenvalues --- 0.15990 0.16004 0.16007 0.16026 0.16101 Eigenvalues --- 0.16243 0.16449 0.19080 0.20958 0.22028 Eigenvalues --- 0.22563 0.22950 0.23049 0.23400 0.23679 Eigenvalues --- 0.23877 0.24358 0.24521 0.24893 0.24955 Eigenvalues --- 0.25074 0.25091 0.25420 0.25859 0.26153 Eigenvalues --- 0.27364 0.28521 0.32236 0.33778 0.34288 Eigenvalues --- 0.34386 0.34808 0.34959 0.35245 0.35335 Eigenvalues --- 0.35366 0.35389 0.35451 0.35568 0.35834 Eigenvalues --- 0.35899 0.36005 0.36436 0.36778 0.39862 Eigenvalues --- 0.40412 0.40809 0.41153 0.41906 0.42502 Eigenvalues --- 0.43714 0.43881 0.44668 0.45519 0.45801 Eigenvalues --- 0.46167 0.46620 0.46814 0.47314 0.48886 Eigenvalues --- 0.49296 0.50416 0.51668 0.52438 0.52468 Eigenvalues --- 0.53198 0.54583 0.54865 0.56384 0.57048 Eigenvalues --- 0.60246 0.66454 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.43893523D-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= 8.42174286D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 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2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 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-0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00005 -0.00005 -3.06674 D80 0.07446 -0.00000 0.00000 -0.00005 -0.00005 0.07441 D81 0.08718 -0.00000 0.00000 -0.00005 -0.00005 0.08713 D82 -3.05485 -0.00000 0.00000 -0.00005 -0.00005 -3.05490 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.825319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191736 5.345743 7.723918 2 9 0 -0.335881 7.412532 1.483847 3 9 0 2.977730 10.159951 4.812899 4 8 0 2.744289 5.924449 5.047893 5 1 0 1.795656 5.745317 5.010048 6 7 0 5.130060 6.101400 1.596950 7 7 0 4.904445 8.157184 2.514133 8 7 0 4.749718 7.198065 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118791 9.171744 15.934264 11 6 0 5.130450 7.448879 1.423892 12 6 0 4.882315 5.982328 2.886135 13 6 0 4.434283 7.540914 4.813508 14 6 0 2.940654 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396426 3.246459 17 6 0 0.444859 8.101591 2.330084 18 6 0 0.410453 9.499364 2.324945 19 6 0 1.256410 10.162271 3.182618 20 6 0 2.068634 9.490681 4.049210 21 6 0 2.590314 7.835848 6.478409 22 6 0 2.218646 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071988 6.430092 12.141087 27 6 0 0.716491 6.904109 13.393319 28 6 0 0.546414 8.280091 13.593526 29 6 0 0.737142 9.171741 12.529728 30 6 0 1.092081 8.687489 11.281698 31 6 0 0.179506 8.772720 14.884712 32 1 0 5.308375 7.923458 0.468534 33 1 0 4.790166 5.064138 3.447899 34 1 0 1.201963 6.313920 3.200299 35 1 0 -0.324869 10.004647 1.700619 36 1 0 2.608068 8.912806 6.609430 37 1 0 1.571493 4.612064 9.951380 38 1 0 1.206172 5.361706 12.008398 39 1 0 0.571447 6.216458 14.219326 40 1 0 0.605373 10.236666 12.688006 41 1 0 1.241865 9.368535 10.451441 42 1 0 4.693418 8.588159 4.956368 43 1 0 5.024716 6.919656 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042652 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444902 4.574402 0.966138 0.000000 6 N 6.836996 5.622132 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608013 4.760738 4.200624 4.229331 10 N 9.348080 14.558726 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844531 4.599026 5.184929 12 C 5.572127 5.589406 4.979196 3.041004 3.754283 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485636 17 C 6.303945 1.341817 4.100811 4.172986 3.815611 18 C 7.040913 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603092 2.370816 4.863350 4.810382 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198691 2.864931 2.960275 23 C 1.692405 8.359071 6.623886 4.437163 4.346876 24 C 2.558908 8.498963 6.086600 4.896956 4.846846 25 C 3.991258 9.719092 7.085329 6.355388 6.282187 26 C 4.684125 10.794630 8.440737 7.305181 7.200301 27 C 6.061927 11.966683 9.451842 8.643948 8.531508 28 C 6.765337 12.172733 9.302934 9.132774 9.036691 29 C 6.312679 11.236444 8.096063 8.399488 8.331052 30 C 5.003429 9.983110 6.897042 7.016018 6.963116 31 C 8.189641 13.479574 10.544946 10.557167 10.453999 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011535 5.970663 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425814 9.120296 7.691589 5.209797 5.074571 38 H 4.396403 10.832820 8.828181 7.150603 7.033602 39 H 6.750837 12.823660 10.479609 9.429830 9.302229 40 H 7.147016 11.592880 8.225040 9.030034 8.974409 41 H 4.952221 9.313054 5.952540 6.581591 6.560728 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365311 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689424 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040077 16 C 4.445003 3.841559 3.550350 5.556351 12.880223 17 C 5.146781 4.463729 4.539431 6.594196 13.657842 18 C 5.860958 4.693954 5.039347 6.832639 13.623546 19 C 5.831825 4.216090 4.589356 6.116186 12.863779 20 C 5.183930 3.489484 3.577875 5.029387 12.088882 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835197 2.305284 7.769188 24 C 8.882299 8.031640 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379373 2.436601 5.387307 26 C 11.302868 10.504705 9.466734 3.717020 4.829369 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025911 11.906322 11.031454 5.057774 2.591640 29 C 12.175810 10.895315 10.119525 4.211405 3.510483 30 C 10.806826 9.575257 8.769485 2.826845 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605412 6.057639 7.738233 14.259483 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683290 3.342425 7.709905 38 H 11.150888 10.565651 9.441619 4.076596 5.628884 39 H 13.420826 12.631422 11.591416 5.821713 3.485850 40 H 12.672203 11.238948 10.569581 4.849335 3.492372 41 H 10.207559 8.825119 8.124705 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588704 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569011 3.606990 23 C 8.837606 7.201416 5.657071 4.737060 5.834838 24 C 9.032484 7.622656 5.701284 4.792940 5.749090 25 C 10.393786 9.047220 7.018454 6.159527 7.020456 26 C 11.505100 10.018644 8.138327 7.296596 8.232903 27 C 12.768986 11.340401 9.372335 8.554134 9.425870 28 C 13.030898 11.778284 9.630713 8.835299 9.574728 29 C 12.066856 10.970584 8.710253 7.928055 8.560069 30 C 10.724688 9.600482 7.370376 6.555480 7.230844 31 C 14.403406 13.185923 11.002256 10.229111 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685751 6.197547 5.454193 3.886844 36 H 5.949395 5.255743 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570499 5.683203 6.795838 38 H 11.479897 9.854689 8.181448 7.345163 8.375066 39 H 13.639154 12.127639 10.254028 9.444010 10.360501 40 H 12.455053 11.509488 9.161624 8.420349 8.929416 41 H 10.015130 9.052797 6.731867 5.939044 6.489729 42 H 3.737292 3.333453 1.088248 2.173989 2.829998 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478404 5.648287 6.065999 5.453517 4.276329 23 C 6.414822 7.599946 8.195513 7.749996 6.646288 24 C 6.522306 7.602223 7.965665 7.355239 6.286818 25 C 7.824276 8.813550 9.054550 8.386436 7.395039 26 C 8.948044 9.972110 10.306052 9.706562 8.708558 27 C 10.170818 11.131169 11.372683 10.731521 9.789332 28 C 10.405967 11.265314 11.335168 10.603476 9.740465 29 C 9.463363 10.259795 10.215266 9.413780 8.590331 30 C 8.139166 8.994085 9.019268 8.233899 7.342184 31 C 11.764643 12.575353 12.582889 11.833409 11.022359 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269022 8.457556 9.132153 8.759007 7.673569 38 H 8.995092 10.087434 10.560428 10.047007 9.007828 39 H 11.054636 12.038431 12.340165 11.740849 10.788576 40 H 9.878076 10.576902 10.391085 9.527947 8.793545 41 H 7.470069 8.258136 8.169964 7.312046 6.456550 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468177 5.543005 4.965630 3.756592 2.421155 30 C 5.103095 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655081 7.248938 8.694852 34 H 3.871665 4.586692 6.227139 6.565209 7.933185 35 H 6.002438 7.045570 9.117705 8.853340 9.876883 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466814 3.763624 4.059790 2.664936 2.146930 42 H 2.702893 3.910495 6.129689 5.934282 7.125805 43 H 2.781765 3.515350 5.260547 5.426784 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507022 13.754073 13.966706 12.958656 11.631225 33 H 9.553125 10.903747 11.457990 10.760066 9.390043 34 H 8.942487 10.221627 10.597865 9.768390 8.423474 35 H 11.123490 12.141540 12.048837 10.912892 9.774443 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269766 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330198 9.478086 9.586086 8.564372 7.279374 43 H 7.750526 8.999323 9.356095 8.542901 7.218620 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188041 3.807685 0.000000 35 H 13.251127 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780934 5.437746 4.511486 5.821569 37 H 6.602004 10.716995 7.270453 6.972084 10.037489 38 H 4.578454 12.512358 9.285241 8.859421 11.408387 39 H 2.670362 14.643654 11.625363 11.037481 13.109988 40 H 2.673952 13.296039 11.386269 10.283989 11.029137 41 H 4.597553 10.875807 8.953652 7.868375 8.912698 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770805 4.498159 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103078 4.794030 4.298845 4.958024 2.482135 42 H 2.680801 7.106750 8.503059 10.412396 8.899882 43 H 3.325794 6.093726 7.711587 9.822821 9.072593 41 42 43 41 H 0.000000 42 H 6.535903 0.000000 43 H 6.700781 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681711000 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000044 -0.000026 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2874 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3247 1790. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.13D-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 0.000000488 0.000000032 0.000000037 2 9 -0.000000765 -0.000000509 0.000000363 3 9 -0.000000702 0.000000097 -0.000000166 4 8 -0.000000018 0.000000035 -0.000000049 5 1 0.000000033 -0.000000088 0.000000084 6 7 -0.000000526 0.000000362 -0.000000402 7 7 -0.000000734 0.000000333 -0.000000407 8 7 -0.000000432 0.000000349 -0.000000357 9 7 0.000000258 -0.000000007 0.000000044 10 7 0.000001061 -0.000000179 0.000000310 11 6 -0.000000777 0.000000370 -0.000000435 12 6 -0.000000342 0.000000358 -0.000000365 13 6 -0.000000286 0.000000323 -0.000000328 14 6 -0.000000245 0.000000106 -0.000000068 15 6 -0.000000479 -0.000000052 -0.000000013 16 6 -0.000000505 -0.000000220 0.000000146 17 6 -0.000000758 -0.000000358 0.000000240 18 6 -0.000000975 -0.000000397 0.000000194 19 6 -0.000000937 -0.000000205 0.000000099 20 6 -0.000000737 -0.000000108 -0.000000014 21 6 -0.000000095 0.000000017 -0.000000057 22 6 0.000000185 0.000000044 -0.000000040 23 6 0.000000680 -0.000000031 0.000000102 24 6 0.000000512 -0.000000008 0.000000081 25 6 0.000000660 -0.000000059 0.000000148 26 6 0.000000937 -0.000000076 0.000000189 27 6 0.000001056 -0.000000058 0.000000236 28 6 0.000000859 -0.000000116 0.000000240 29 6 0.000000551 -0.000000138 0.000000202 30 6 0.000000466 -0.000000074 0.000000136 31 6 0.000000981 -0.000000177 0.000000211 32 1 -0.000000989 0.000000372 -0.000000466 33 1 -0.000000102 0.000000349 -0.000000332 34 1 -0.000000335 -0.000000223 0.000000165 35 1 -0.000001144 -0.000000499 0.000000310 36 1 -0.000000252 0.000000062 -0.000000091 37 1 0.000000920 -0.000000040 0.000000154 38 1 0.000001104 -0.000000052 0.000000179 39 1 0.000001287 -0.000000107 0.000000253 40 1 0.000000419 -0.000000140 0.000000168 41 1 0.000000227 -0.000000079 0.000000091 42 1 -0.000000443 0.000000362 -0.000000388 43 1 -0.000000103 0.000000430 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000009 Search for a local minimum. Step number 80 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 80 DE= 2.27D-11 DEPred=-4.83D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00087 0.00328 0.00448 0.00490 0.00824 Eigenvalues --- 0.01221 0.01507 0.01541 0.01706 0.01798 Eigenvalues --- 0.01830 0.01890 0.01958 0.02035 0.02070 Eigenvalues --- 0.02076 0.02090 0.02138 0.02138 0.02146 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02247 Eigenvalues --- 0.02304 0.02331 0.02394 0.02492 0.02521 Eigenvalues --- 0.02551 0.03542 0.04268 0.04802 0.04902 Eigenvalues --- 0.05529 0.06243 0.06466 0.07286 0.07341 Eigenvalues --- 0.07765 0.08263 0.09449 0.12543 0.12773 Eigenvalues --- 0.15311 0.15640 0.15841 0.15883 0.15974 Eigenvalues --- 0.15991 0.16004 0.16007 0.16027 0.16099 Eigenvalues --- 0.16248 0.16454 0.19076 0.20960 0.22026 Eigenvalues --- 0.22569 0.22941 0.23044 0.23402 0.23678 Eigenvalues --- 0.23872 0.24359 0.24526 0.24889 0.24958 Eigenvalues --- 0.25073 0.25090 0.25423 0.25859 0.26148 Eigenvalues --- 0.27368 0.28539 0.32248 0.33788 0.34272 Eigenvalues --- 0.34384 0.34814 0.34960 0.35244 0.35337 Eigenvalues --- 0.35366 0.35391 0.35452 0.35568 0.35833 Eigenvalues --- 0.35901 0.36011 0.36440 0.36782 0.39862 Eigenvalues --- 0.40488 0.40858 0.41141 0.41917 0.42505 Eigenvalues --- 0.43735 0.43878 0.44655 0.45522 0.45814 Eigenvalues --- 0.46187 0.46622 0.46813 0.47323 0.48922 Eigenvalues --- 0.49309 0.50414 0.51651 0.52449 0.52581 Eigenvalues --- 0.53174 0.54561 0.54863 0.56357 0.57008 Eigenvalues --- 0.60238 0.66426 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.34469497D-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= 8.74933725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 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 3.34924 -0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 -0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09682 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19456 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06674 0.00000 0.00000 0.00002 0.00002 -3.06672 D80 0.07441 0.00000 0.00000 0.00002 0.00002 0.07444 D81 0.08713 0.00000 0.00000 0.00002 0.00002 0.08715 D82 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-0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.158112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191729 5.345743 7.723917 2 9 0 -0.335876 7.412544 1.483838 3 9 0 2.977734 10.159951 4.812901 4 8 0 2.744279 5.924449 5.047891 5 1 0 1.795647 5.745321 5.010045 6 7 0 5.130058 6.101394 1.596953 7 7 0 4.904449 8.157178 2.514137 8 7 0 4.749716 7.198060 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118786 9.171741 15.934267 11 6 0 5.130454 7.448872 1.423896 12 6 0 4.882310 5.982322 2.886137 13 6 0 4.434280 7.540909 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029510 8.098635 4.136097 16 6 0 1.210867 7.396433 3.246455 17 6 0 0.444864 8.101600 2.330077 18 6 0 0.410462 9.499373 2.324939 19 6 0 1.256418 10.162277 3.182615 20 6 0 2.068639 9.490684 4.049209 21 6 0 2.590309 7.835848 6.478409 22 6 0 2.218641 7.113597 7.600823 23 6 0 1.744041 5.493610 9.349323 24 6 0 1.636487 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072015 6.430093 12.141094 27 6 0 0.716520 6.904110 13.393327 28 6 0 0.546416 8.280090 13.593528 29 6 0 0.737118 9.171738 12.529724 30 6 0 1.092056 8.687486 11.281694 31 6 0 0.179509 8.772718 14.884714 32 1 0 5.308383 7.923451 0.468539 33 1 0 4.790156 5.064132 3.447901 34 1 0 1.201960 6.313926 3.200294 35 1 0 -0.324855 10.004658 1.700610 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571486 4.612065 9.951379 38 1 0 1.206221 5.361710 12.008409 39 1 0 0.571496 6.216461 14.219338 40 1 0 0.605329 10.236661 12.687997 41 1 0 1.241819 9.368531 10.451432 42 1 0 4.693417 8.588154 4.956371 43 1 0 5.024709 6.919649 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042658 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836993 5.622130 5.607736 4.199074 4.784798 7 N 6.511899 5.392309 3.606611 4.008905 4.659535 8 N 5.312745 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608019 4.760737 4.200624 4.229332 10 N 9.348079 14.558736 11.586621 11.715598 11.607930 11 C 7.262887 5.466779 4.844533 4.599026 5.184930 12 C 5.572124 5.589404 4.979197 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021462 2.345099 3.634915 2.786263 2.485637 17 C 6.303950 1.341817 4.100811 4.172986 3.815612 18 C 7.040917 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675423 22 C 1.772339 6.635693 4.198690 2.864931 2.960276 23 C 1.692405 8.359079 6.623886 4.437163 4.346878 24 C 2.558908 8.498971 6.086599 4.896956 4.846848 25 C 3.991258 9.719101 7.085329 6.355388 6.282188 26 C 4.684125 10.794650 8.440735 7.305181 7.200306 27 C 6.061927 11.966702 9.451841 8.643948 8.531513 28 C 6.765336 12.172742 9.302935 9.132773 9.036692 29 C 6.312679 11.236444 8.096066 8.399488 8.331049 30 C 5.003429 9.983108 6.897044 7.016018 6.963113 31 C 8.189640 13.479584 10.544947 10.557167 10.454000 32 H 8.306541 5.757561 5.413625 5.616147 6.140753 33 H 5.011531 5.970660 5.578124 2.736005 3.445489 34 H 4.730770 2.553061 4.532745 2.438044 1.987706 35 H 8.019907 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120305 7.691588 5.209797 5.074573 38 H 4.396403 10.832847 8.828178 7.150602 7.033611 39 H 6.750837 12.823685 10.479607 9.429830 9.302236 40 H 7.147016 11.592872 8.225043 9.030033 8.974405 41 H 4.952221 9.313042 5.952544 6.581591 6.560721 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934875 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633253 12.040081 16 C 4.445002 3.841558 3.550349 5.556355 12.880228 17 C 5.146780 4.463728 4.539430 6.594201 13.657851 18 C 5.860956 4.693954 5.039346 6.832645 13.623556 19 C 5.831825 4.216090 4.589355 6.116190 12.863786 20 C 5.183930 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987649 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379370 2.436602 5.387306 26 C 11.302861 10.504698 9.466725 3.717020 4.829369 27 C 12.620543 11.724577 10.732512 4.857053 3.506603 28 C 13.025909 11.906320 11.031452 5.057774 2.591640 29 C 12.175812 10.895318 10.119528 4.211406 3.510483 30 C 10.806828 9.575261 8.769488 2.826846 4.831882 31 C 14.429432 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031375 34 H 4.248038 4.192471 3.664905 5.766899 13.117376 35 H 6.708375 5.605411 6.057638 7.738239 14.259495 36 H 6.276098 4.755605 4.183011 2.555967 9.718814 37 H 9.202064 8.887578 7.683287 3.342425 7.709904 38 H 11.150877 10.565640 9.441605 4.076594 5.628884 39 H 13.420817 12.631413 11.591406 5.821712 3.485850 40 H 12.672209 11.238956 10.569587 4.849336 3.492372 41 H 10.207565 8.825128 8.124714 2.459589 5.652562 42 H 4.202418 2.488932 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588700 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950826 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837068 5.532013 3.586190 2.569010 3.606992 23 C 8.837604 7.201412 5.657068 4.737060 5.834841 24 C 9.032482 7.622653 5.701280 4.792940 5.749093 25 C 10.393785 9.047217 7.018451 6.159527 7.020459 26 C 11.505094 10.018636 8.138318 7.296594 8.232909 27 C 12.768980 11.340393 9.372326 8.554133 9.425875 28 C 13.030897 11.778282 9.630710 8.835299 9.574732 29 C 12.066859 10.970585 8.710256 7.928056 8.560070 30 C 10.724691 9.600484 7.370380 6.555481 7.230845 31 C 14.403405 13.185920 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458336 3.708589 3.815213 2.793459 2.178474 35 H 6.030673 6.685749 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795841 38 H 11.479886 9.854676 8.181433 7.345160 8.375074 39 H 13.639145 12.127628 10.254017 9.444008 10.360508 40 H 12.455060 11.509493 9.161632 8.420351 8.929415 41 H 10.015138 9.052804 6.731877 5.939046 6.489726 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985236 22 C 4.478407 5.648291 6.066003 5.453520 4.276331 23 C 6.414827 7.599953 8.195519 7.750001 6.646290 24 C 6.522311 7.602230 7.965672 7.355244 6.286821 25 C 7.824282 8.813557 9.054558 8.386442 7.395042 26 C 8.948056 9.972126 10.306067 9.706572 8.708564 27 C 10.170829 11.131184 11.372698 10.731532 9.789338 28 C 10.405973 11.265322 11.335177 10.603482 9.740469 29 C 9.463363 10.259795 10.215267 9.413781 8.590332 30 C 8.139165 8.994084 9.019267 8.233899 7.342185 31 C 11.764648 12.575362 12.582898 11.833416 11.022362 32 H 4.978373 5.210651 5.469861 5.366280 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269027 8.457563 9.132160 8.759012 7.673572 38 H 8.995108 10.087456 10.560449 10.047020 9.007834 39 H 11.054651 12.038451 12.340186 11.740862 10.788582 40 H 9.878072 10.576897 10.391080 9.527946 8.793545 41 H 7.470062 8.258126 8.169955 7.312041 6.456548 42 H 4.058592 5.018402 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873043 10.022687 11.363855 33 H 4.658939 5.297146 6.655077 7.248934 8.694848 34 H 3.871666 4.586695 6.227144 6.565214 7.933191 35 H 6.002440 7.045575 9.117713 8.853348 9.876892 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849837 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466817 3.763626 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129686 5.934279 7.125802 43 H 2.781764 3.515347 5.260541 5.426778 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507017 13.754069 13.966705 12.958660 11.631229 33 H 9.553116 10.903739 11.457986 10.760067 9.390045 34 H 8.942499 10.221638 10.597870 9.768389 8.423472 35 H 11.123509 12.141560 12.048848 10.912893 9.774443 36 H 6.254807 7.323527 7.309470 6.214287 4.917225 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330187 9.478076 9.586083 8.564376 7.279380 43 H 7.750512 8.999309 9.356090 8.542905 7.218624 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876815 4.161835 0.000000 34 H 11.984020 5.188041 3.807683 0.000000 35 H 13.251138 6.130481 7.322921 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972089 10.037498 38 H 4.578455 12.512348 9.285227 8.859437 11.408413 39 H 2.670361 14.643647 11.625352 11.037496 13.110013 40 H 2.673952 13.296046 11.386273 10.283984 11.029132 41 H 4.597553 10.875815 8.953658 7.868367 8.912688 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612445 2.219630 0.000000 39 H 8.326379 4.667927 2.453911 0.000000 40 H 6.535482 6.329188 4.958635 4.302111 0.000000 41 H 4.103083 4.794028 4.298844 4.958024 2.482135 42 H 2.680802 7.106746 8.503042 10.412383 8.899892 43 H 3.325794 6.093720 7.711563 9.822803 9.072602 41 42 43 41 H 0.000000 42 H 6.535917 0.000000 43 H 6.700795 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680783341 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000020 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1177 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3233 1121. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 0.000000475 0.000000021 0.000000033 2 9 -0.000000765 -0.000000512 0.000000363 3 9 -0.000000730 0.000000072 -0.000000179 4 8 -0.000000019 0.000000043 -0.000000058 5 1 0.000000030 -0.000000093 0.000000096 6 7 -0.000000541 0.000000358 -0.000000397 7 7 -0.000000731 0.000000356 -0.000000415 8 7 -0.000000443 0.000000341 -0.000000383 9 7 0.000000242 -0.000000018 0.000000024 10 7 0.000001058 -0.000000179 0.000000307 11 6 -0.000000775 0.000000371 -0.000000419 12 6 -0.000000321 0.000000345 -0.000000363 13 6 -0.000000302 0.000000322 -0.000000330 14 6 -0.000000206 0.000000095 -0.000000104 15 6 -0.000000481 -0.000000074 0.000000029 16 6 -0.000000500 -0.000000229 0.000000140 17 6 -0.000000748 -0.000000386 0.000000232 18 6 -0.000000976 -0.000000362 0.000000220 19 6 -0.000000940 -0.000000202 0.000000095 20 6 -0.000000700 -0.000000063 -0.000000025 21 6 -0.000000109 0.000000070 -0.000000080 22 6 0.000000172 0.000000025 0.000000020 23 6 0.000000690 -0.000000005 0.000000101 24 6 0.000000546 -0.000000031 0.000000116 25 6 0.000000640 -0.000000060 0.000000129 26 6 0.000000951 -0.000000072 0.000000171 27 6 0.000001044 -0.000000111 0.000000222 28 6 0.000000861 -0.000000119 0.000000224 29 6 0.000000577 -0.000000108 0.000000169 30 6 0.000000461 -0.000000087 0.000000131 31 6 0.000000973 -0.000000157 0.000000268 32 1 -0.000000992 0.000000371 -0.000000464 33 1 -0.000000101 0.000000352 -0.000000332 34 1 -0.000000338 -0.000000231 0.000000167 35 1 -0.000001149 -0.000000498 0.000000311 36 1 -0.000000254 0.000000062 -0.000000092 37 1 0.000000914 -0.000000031 0.000000143 38 1 0.000001092 -0.000000047 0.000000184 39 1 0.000001279 -0.000000110 0.000000259 40 1 0.000000422 -0.000000131 0.000000174 41 1 0.000000236 -0.000000077 0.000000103 42 1 -0.000000441 0.000000361 -0.000000391 43 1 -0.000000102 0.000000427 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 81 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 81 DE= -1.73D-11 DEPred=-1.16D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00085 0.00328 0.00450 0.00497 0.00825 Eigenvalues --- 0.01221 0.01506 0.01542 0.01706 0.01798 Eigenvalues --- 0.01830 0.01889 0.01963 0.02035 0.02070 Eigenvalues --- 0.02076 0.02089 0.02135 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02244 Eigenvalues --- 0.02305 0.02331 0.02395 0.02492 0.02521 Eigenvalues --- 0.02552 0.03541 0.04271 0.04808 0.04903 Eigenvalues --- 0.05530 0.06230 0.06469 0.07292 0.07354 Eigenvalues --- 0.07766 0.08266 0.09448 0.12551 0.12787 Eigenvalues --- 0.15329 0.15643 0.15846 0.15884 0.15973 Eigenvalues --- 0.15991 0.16004 0.16007 0.16027 0.16101 Eigenvalues --- 0.16247 0.16463 0.19084 0.20956 0.22027 Eigenvalues --- 0.22570 0.22945 0.23050 0.23403 0.23680 Eigenvalues --- 0.23872 0.24357 0.24528 0.24891 0.24955 Eigenvalues --- 0.25074 0.25092 0.25423 0.25859 0.26153 Eigenvalues --- 0.27358 0.28534 0.32249 0.33790 0.34279 Eigenvalues --- 0.34381 0.34816 0.34960 0.35244 0.35338 Eigenvalues --- 0.35367 0.35392 0.35453 0.35569 0.35831 Eigenvalues --- 0.35903 0.36014 0.36431 0.36782 0.39855 Eigenvalues --- 0.40432 0.40869 0.41156 0.41909 0.42504 Eigenvalues --- 0.43725 0.43890 0.44665 0.45520 0.45808 Eigenvalues --- 0.46187 0.46624 0.46815 0.47330 0.48906 Eigenvalues --- 0.49295 0.50409 0.51662 0.52446 0.52543 Eigenvalues --- 0.53198 0.54595 0.54878 0.56397 0.57029 Eigenvalues --- 0.60234 0.66440 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.11497577D-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= 8.46142546D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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-0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06672 -0.00000 0.00000 -0.00003 -0.00003 -3.06675 D80 0.07444 -0.00000 0.00000 -0.00003 -0.00003 0.07441 D81 0.08715 -0.00000 0.00000 -0.00003 -0.00003 0.08712 D82 -3.05488 -0.00000 0.00000 -0.00003 -0.00003 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.327930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191737 5.345743 7.723918 2 9 0 -0.335880 7.412531 1.483846 3 9 0 2.977729 10.159951 4.812899 4 8 0 2.744289 5.924449 5.047893 5 1 0 1.795657 5.745317 5.010048 6 7 0 5.130061 6.101401 1.596950 7 7 0 4.904445 8.157184 2.514133 8 7 0 4.749718 7.198066 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118790 9.171743 15.934265 11 6 0 5.130451 7.448879 1.423892 12 6 0 4.882315 5.982329 2.886135 13 6 0 4.434283 7.540914 4.813508 14 6 0 2.940653 7.315773 5.143661 15 6 0 2.029509 8.098631 4.136099 16 6 0 1.210867 7.396426 3.246459 17 6 0 0.444859 8.101590 2.330083 18 6 0 0.410452 9.499362 2.324944 19 6 0 1.256408 10.162270 3.182617 20 6 0 2.068633 9.490681 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218646 7.113597 7.600824 23 6 0 1.744046 5.493610 9.349323 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071985 6.430092 12.141086 27 6 0 0.716489 6.904109 13.393318 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737146 9.171742 12.529729 30 6 0 1.092084 8.687489 11.281699 31 6 0 0.179506 8.772720 14.884712 32 1 0 5.308375 7.923458 0.468535 33 1 0 4.790167 5.064138 3.447900 34 1 0 1.201963 6.313919 3.200299 35 1 0 -0.324869 10.004645 1.700617 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571494 4.612064 9.951380 38 1 0 1.206167 5.361705 12.008397 39 1 0 0.571442 6.216458 14.219325 40 1 0 0.605379 10.236666 12.688007 41 1 0 1.241870 9.368535 10.451443 42 1 0 4.693417 8.588160 4.956368 43 1 0 5.024715 6.919657 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042653 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608014 4.760738 4.200624 4.229331 10 N 9.348080 14.558728 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979196 3.041004 3.754283 13 C 4.279986 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021459 2.345099 3.634915 2.786263 2.485636 17 C 6.303946 1.341817 4.100811 4.172986 3.815611 18 C 7.040913 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960275 23 C 1.692405 8.359072 6.623886 4.437163 4.346876 24 C 2.558908 8.498964 6.086600 4.896956 4.846846 25 C 3.991258 9.719094 7.085328 6.355388 6.282187 26 C 4.684125 10.794630 8.440737 7.305181 7.200300 27 C 6.061927 11.966683 9.451842 8.643948 8.531508 28 C 6.765337 12.172734 9.302934 9.132774 9.036691 29 C 6.312679 11.236447 8.096063 8.399488 8.331052 30 C 5.003430 9.983112 6.897041 7.016018 6.963117 31 C 8.189641 13.479575 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011534 5.970662 5.578123 2.736006 3.445490 34 H 4.730766 2.553061 4.532745 2.438044 1.987705 35 H 8.019902 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425813 9.120297 7.691588 5.209797 5.074571 38 H 4.396403 10.832819 8.828181 7.150602 7.033601 39 H 6.750837 12.823659 10.479609 9.429830 9.302228 40 H 7.147016 11.592883 8.225039 9.030034 8.974410 41 H 4.952221 9.313057 5.952539 6.581591 6.560729 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934880 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841559 3.550349 5.556352 12.880223 17 C 5.146781 4.463729 4.539431 6.594196 13.657843 18 C 5.860957 4.693954 5.039347 6.832640 13.623547 19 C 5.831825 4.216090 4.589355 6.116186 12.863779 20 C 5.183930 3.489484 3.577874 5.029387 12.088882 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835197 2.305284 7.769188 24 C 8.882299 8.031640 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387307 26 C 11.302868 10.504705 9.466734 3.717020 4.829369 27 C 12.620549 11.724583 10.732519 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175810 10.895314 10.119524 4.211405 3.510483 30 C 10.806825 9.575256 8.769484 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031378 34 H 4.248040 4.192472 3.664906 5.766896 13.117371 35 H 6.708377 5.605412 6.057639 7.738234 14.259485 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683290 3.342425 7.709906 38 H 11.150889 10.565652 9.441619 4.076596 5.628884 39 H 13.420826 12.631423 11.591417 5.821713 3.485850 40 H 12.672202 11.238947 10.569579 4.849335 3.492372 41 H 10.207557 8.825118 8.124704 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588704 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606991 23 C 8.837606 7.201415 5.657071 4.737060 5.834838 24 C 9.032484 7.622655 5.701283 4.792940 5.749090 25 C 10.393786 9.047220 7.018453 6.159527 7.020456 26 C 11.505100 10.018644 8.138328 7.296596 8.232903 27 C 12.768986 11.340401 9.372335 8.554134 9.425870 28 C 13.030898 11.778284 9.630712 8.835299 9.574729 29 C 12.066855 10.970583 8.710252 7.928055 8.560070 30 C 10.724687 9.600481 7.370375 6.555480 7.230845 31 C 14.403405 13.185923 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570499 5.683203 6.795838 38 H 11.479897 9.854689 8.181449 7.345163 8.375066 39 H 13.639154 12.127639 10.254029 9.444010 10.360501 40 H 12.455052 11.509486 9.161622 8.420349 8.929417 41 H 10.015129 9.052796 6.731865 5.939044 6.489730 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248974 2.985236 22 C 4.478404 5.648288 6.065999 5.453518 4.276330 23 C 6.414822 7.599946 8.195513 7.749997 6.646288 24 C 6.522307 7.602224 7.965665 7.355240 6.286819 25 C 7.824277 8.813551 9.054551 8.386437 7.395039 26 C 8.948044 9.972110 10.306052 9.706561 8.708558 27 C 10.170818 11.131169 11.372683 10.731521 9.789332 28 C 10.405968 11.265315 11.335169 10.603476 9.740465 29 C 9.463364 10.259797 10.215268 9.413781 8.590331 30 C 8.139167 8.994087 9.019270 8.233900 7.342185 31 C 11.764643 12.575355 12.582890 11.833410 11.022359 32 H 4.978374 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269022 8.457556 9.132154 8.759008 7.673569 38 H 8.995091 10.087433 10.560427 10.047006 9.007827 39 H 11.054636 12.038431 12.340165 11.740848 10.788576 40 H 9.878078 10.576905 10.391087 9.527949 8.793545 41 H 7.470072 8.258139 8.169967 7.312048 6.456551 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421154 30 C 5.103095 4.158740 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655081 7.248938 8.694852 34 H 3.871665 4.586692 6.227139 6.565210 7.933186 35 H 6.002438 7.045570 9.117706 8.853341 9.876884 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214339 4.849839 2.716134 2.745963 2.165688 39 H 8.162110 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466813 3.763624 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129689 5.934282 7.125805 43 H 2.781765 3.515350 5.260547 5.426783 6.739646 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507022 13.754073 13.966706 12.958656 11.631224 33 H 9.553125 10.903747 11.457989 10.760065 9.390042 34 H 8.942487 10.221627 10.597865 9.768391 8.423475 35 H 11.123490 12.141541 12.048838 10.912894 9.774446 36 H 6.254809 7.323529 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269767 5.304213 4.313777 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330198 9.478086 9.586085 8.564370 7.279373 43 H 7.750527 8.999323 9.356094 8.542900 7.218618 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984016 5.188041 3.807685 0.000000 35 H 13.251128 6.130482 7.322922 4.266347 0.000000 36 H 8.625418 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270453 6.972084 10.037490 38 H 4.578454 12.512358 9.285242 8.859420 11.408386 39 H 2.670362 14.643654 11.625363 11.037481 13.109987 40 H 2.673952 13.296038 11.386267 10.283991 11.029140 41 H 4.597553 10.875807 8.953650 7.868377 8.912702 42 H 10.907863 4.578281 3.834523 4.521747 6.147320 43 H 10.729776 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612449 2.219627 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535478 6.329191 4.958635 4.302111 0.000000 41 H 4.103078 4.794031 4.298845 4.958024 2.482135 42 H 2.680801 7.106749 8.503060 10.412397 8.899880 43 H 3.325794 6.093725 7.711588 9.822822 9.072590 41 42 43 41 H 0.000000 42 H 6.535901 0.000000 43 H 6.700779 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681749992 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000023 -0.000013 0.000008 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2285 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2474 1730. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 0.000000484 0.000000015 0.000000040 2 9 -0.000000757 -0.000000500 0.000000373 3 9 -0.000000713 0.000000090 -0.000000174 4 8 -0.000000008 0.000000047 -0.000000045 5 1 0.000000023 -0.000000094 0.000000086 6 7 -0.000000531 0.000000361 -0.000000400 7 7 -0.000000732 0.000000336 -0.000000414 8 7 -0.000000440 0.000000340 -0.000000347 9 7 0.000000255 -0.000000006 0.000000039 10 7 0.000001061 -0.000000182 0.000000303 11 6 -0.000000775 0.000000374 -0.000000439 12 6 -0.000000336 0.000000357 -0.000000368 13 6 -0.000000285 0.000000319 -0.000000327 14 6 -0.000000222 0.000000092 -0.000000094 15 6 -0.000000491 -0.000000054 -0.000000011 16 6 -0.000000510 -0.000000219 0.000000138 17 6 -0.000000753 -0.000000362 0.000000240 18 6 -0.000000969 -0.000000383 0.000000213 19 6 -0.000000945 -0.000000229 0.000000084 20 6 -0.000000731 -0.000000079 -0.000000018 21 6 -0.000000098 0.000000037 -0.000000054 22 6 0.000000180 0.000000045 -0.000000020 23 6 0.000000681 -0.000000027 0.000000111 24 6 0.000000516 -0.000000017 0.000000079 25 6 0.000000659 -0.000000061 0.000000142 26 6 0.000000942 -0.000000070 0.000000192 27 6 0.000001061 -0.000000081 0.000000231 28 6 0.000000862 -0.000000121 0.000000226 29 6 0.000000551 -0.000000127 0.000000184 30 6 0.000000458 -0.000000076 0.000000141 31 6 0.000000977 -0.000000165 0.000000240 32 1 -0.000000989 0.000000371 -0.000000466 33 1 -0.000000103 0.000000350 -0.000000331 34 1 -0.000000335 -0.000000224 0.000000165 35 1 -0.000001140 -0.000000501 0.000000312 36 1 -0.000000253 0.000000064 -0.000000095 37 1 0.000000918 -0.000000040 0.000000150 38 1 0.000001103 -0.000000052 0.000000184 39 1 0.000001287 -0.000000105 0.000000257 40 1 0.000000416 -0.000000137 0.000000171 41 1 0.000000226 -0.000000077 0.000000094 42 1 -0.000000443 0.000000364 -0.000000386 43 1 -0.000000103 0.000000429 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 Search for a local minimum. Step number 82 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 82 DE= 7.73D-12 DEPred=-1.33D-12 R=-5.82D+00 Trust test=-5.82D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00089 0.00328 0.00449 0.00487 0.00822 Eigenvalues --- 0.01220 0.01507 0.01541 0.01706 0.01798 Eigenvalues --- 0.01830 0.01891 0.01957 0.02035 0.02070 Eigenvalues --- 0.02076 0.02089 0.02138 0.02139 0.02146 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02250 Eigenvalues --- 0.02304 0.02332 0.02394 0.02492 0.02521 Eigenvalues --- 0.02552 0.03543 0.04277 0.04801 0.04902 Eigenvalues --- 0.05529 0.06231 0.06465 0.07283 0.07337 Eigenvalues --- 0.07761 0.08265 0.09446 0.12535 0.12764 Eigenvalues --- 0.15297 0.15645 0.15843 0.15882 0.15974 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16099 Eigenvalues --- 0.16249 0.16457 0.19074 0.20943 0.22026 Eigenvalues --- 0.22572 0.22943 0.23034 0.23403 0.23679 Eigenvalues --- 0.23874 0.24354 0.24531 0.24890 0.24958 Eigenvalues --- 0.25076 0.25091 0.25428 0.25859 0.26152 Eigenvalues --- 0.27364 0.28539 0.32245 0.33792 0.34274 Eigenvalues --- 0.34377 0.34817 0.34960 0.35244 0.35338 Eigenvalues --- 0.35366 0.35391 0.35453 0.35569 0.35832 Eigenvalues --- 0.35904 0.36016 0.36432 0.36777 0.39862 Eigenvalues --- 0.40454 0.40838 0.41154 0.41906 0.42504 Eigenvalues --- 0.43714 0.43885 0.44663 0.45518 0.45806 Eigenvalues --- 0.46192 0.46621 0.46815 0.47322 0.48922 Eigenvalues --- 0.49303 0.50393 0.51662 0.52448 0.52567 Eigenvalues --- 0.53174 0.54591 0.54859 0.56413 0.57034 Eigenvalues --- 0.60231 0.66436 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.09891679D-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= 8.86970750D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 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-0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06675 0.00000 0.00000 0.00003 0.00003 -3.06671 D80 0.07441 0.00000 0.00000 0.00003 0.00003 0.07444 D81 0.08712 0.00000 0.00000 0.00004 0.00004 0.08716 D82 -3.05491 0.00000 0.00000 0.00003 0.00003 -3.05487 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.477971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191726 5.345743 7.723917 2 9 0 -0.335874 7.412548 1.483835 3 9 0 2.977736 10.159951 4.812901 4 8 0 2.744276 5.924449 5.047891 5 1 0 1.795643 5.745322 5.010045 6 7 0 5.130057 6.101392 1.596954 7 7 0 4.904450 8.157176 2.514138 8 7 0 4.749716 7.198057 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118785 9.171740 15.934268 11 6 0 5.130455 7.448870 1.423897 12 6 0 4.882308 5.982320 2.886138 13 6 0 4.434279 7.540907 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136096 16 6 0 1.210867 7.396435 3.246453 17 6 0 0.444866 8.101603 2.330075 18 6 0 0.410466 9.499376 2.324937 19 6 0 1.256422 10.162279 3.182614 20 6 0 2.068640 9.490685 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218640 7.113598 7.600823 23 6 0 1.744039 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072025 6.430094 12.141096 27 6 0 0.716530 6.904111 13.393329 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737109 9.171737 12.529722 30 6 0 1.092047 8.687486 11.281692 31 6 0 0.179510 8.772717 14.884715 32 1 0 5.308385 7.923449 0.468540 33 1 0 4.790152 5.064130 3.447902 34 1 0 1.201959 6.313929 3.200292 35 1 0 -0.324850 10.004663 1.700607 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571483 4.612065 9.951379 38 1 0 1.206240 5.361711 12.008414 39 1 0 0.571515 6.216462 14.219343 40 1 0 0.605312 10.236659 12.687994 41 1 0 1.241803 9.368530 10.451428 42 1 0 4.693417 8.588151 4.956372 43 1 0 5.024707 6.919646 5.492262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622129 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008906 4.659535 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599548 7.608021 4.760737 4.200624 4.229332 10 N 9.348079 14.558740 11.586622 11.715597 11.607930 11 C 7.262886 5.466778 4.844534 4.599026 5.184930 12 C 5.572123 5.589403 4.979198 3.041004 3.754283 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303952 1.341817 4.100811 4.172986 3.815612 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685600 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635695 4.198690 2.864931 2.960276 23 C 1.692405 8.359082 6.623886 4.437163 4.346879 24 C 2.558908 8.498974 6.086599 4.896956 4.846848 25 C 3.991258 9.719105 7.085329 6.355388 6.282189 26 C 4.684125 10.794657 8.440735 7.305181 7.200308 27 C 6.061927 11.966709 9.451840 8.643948 8.531514 28 C 6.765336 12.172746 9.302935 9.132773 9.036692 29 C 6.312678 11.236443 8.096067 8.399488 8.331048 30 C 5.003429 9.983107 6.897045 7.016018 6.963112 31 C 8.189640 13.479587 10.544948 10.557167 10.454001 32 H 8.306541 5.757560 5.413626 5.616147 6.140754 33 H 5.011529 5.970659 5.578124 2.736005 3.445489 34 H 4.730772 2.553061 4.532745 2.438044 1.987707 35 H 8.019909 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120308 7.691588 5.209797 5.074574 38 H 4.396402 10.832858 8.828176 7.150602 7.033614 39 H 6.750837 12.823694 10.479606 9.429830 9.302238 40 H 7.147016 11.592869 8.225045 9.030033 8.974403 41 H 4.952220 9.313037 5.952545 6.581590 6.560719 42 H 4.942770 6.223691 2.331244 3.301944 4.059760 43 H 3.934874 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689422 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633254 12.040082 16 C 4.445001 3.841558 3.550348 5.556357 12.880231 17 C 5.146779 4.463728 4.539430 6.594203 13.657854 18 C 5.860956 4.693953 5.039346 6.832646 13.623559 19 C 5.831824 4.216090 4.589355 6.116191 12.863788 20 C 5.183930 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481376 7.987649 6.835193 2.305284 7.769186 24 C 8.882296 8.031637 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302858 10.504696 9.466722 3.717019 4.829369 27 C 12.620541 11.724575 10.732509 4.857053 3.506603 28 C 13.025908 11.906320 11.031451 5.057775 2.591640 29 C 12.175813 10.895320 10.119529 4.211406 3.510483 30 C 10.806829 9.575263 8.769490 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598653 14.031374 34 H 4.248037 4.192471 3.664904 5.766901 13.117378 35 H 6.708374 5.605411 6.057638 7.738242 14.259500 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202063 8.887577 7.683286 3.342425 7.709903 38 H 11.150873 10.565636 9.441600 4.076593 5.628885 39 H 13.420814 12.631410 11.591402 5.821712 3.485850 40 H 12.672211 11.238959 10.569590 4.849337 3.492372 41 H 10.207567 8.825132 8.124717 2.459590 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201411 5.657066 4.737060 5.834842 24 C 9.032481 7.622652 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505091 10.018633 8.138315 7.296594 8.232912 27 C 12.768978 11.340391 9.372323 8.554133 9.425878 28 C 13.030897 11.778281 9.630709 8.835299 9.574733 29 C 12.066860 10.970586 8.710257 7.928057 8.560070 30 C 10.724693 9.600485 7.370381 6.555482 7.230845 31 C 14.403404 13.185919 11.002253 10.229111 10.927474 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683203 6.795842 38 H 11.479882 9.854671 8.181427 7.345159 8.375077 39 H 13.639142 12.127625 10.254012 9.444007 10.360511 40 H 12.455062 11.509495 9.161635 8.420352 8.929414 41 H 10.015140 9.052807 6.731881 5.939047 6.489725 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976984 4.248976 2.985237 22 C 4.478408 5.648293 6.066004 5.453521 4.276332 23 C 6.414829 7.599955 8.195522 7.750003 6.646291 24 C 6.522313 7.602232 7.965674 7.355246 6.286822 25 C 7.824284 8.813560 9.054561 8.386444 7.395043 26 C 8.948060 9.972132 10.306073 9.706576 8.708566 27 C 10.170833 11.131190 11.372704 10.731536 9.789340 28 C 10.405975 11.265325 11.335180 10.603485 9.740470 29 C 9.463363 10.259795 10.215267 9.413782 8.590333 30 C 8.139164 8.994084 9.019267 8.233899 7.342185 31 C 11.764650 12.575365 12.582902 11.833419 11.022364 32 H 4.978373 5.210650 5.469860 5.366280 5.076747 33 H 4.276857 5.418238 6.333570 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269029 8.457565 9.132162 8.759014 7.673573 38 H 8.995114 10.087464 10.560457 10.047025 9.007836 39 H 11.054656 12.038459 12.340193 11.740867 10.788585 40 H 9.878070 10.576894 10.391079 9.527945 8.793545 41 H 7.470059 8.258123 8.169952 7.312039 6.456548 42 H 4.058592 5.018402 5.108665 4.175768 2.920098 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965629 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658939 5.297145 6.655075 7.248933 8.694847 34 H 3.871667 4.586696 6.227146 6.565216 7.933193 35 H 6.002440 7.045576 9.117716 8.853351 9.876896 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939564 38 H 6.214334 4.849837 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947161 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129684 5.934278 7.125801 43 H 2.781764 3.515346 5.260539 5.426776 6.739639 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507015 13.754067 13.966705 12.958661 11.631230 33 H 9.553113 10.903736 11.457985 10.760068 9.390045 34 H 8.942503 10.221642 10.597872 9.768389 8.423472 35 H 11.123517 12.141567 12.048852 10.912894 9.774443 36 H 6.254807 7.323527 7.309470 6.214288 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330183 9.478073 9.586083 8.564378 7.279382 43 H 7.750506 8.999305 9.356089 8.542906 7.218626 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876814 4.161835 0.000000 34 H 11.984022 5.188040 3.807682 0.000000 35 H 13.251143 6.130480 7.322920 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716992 7.270447 6.972092 10.037501 38 H 4.578455 12.512345 9.285222 8.859444 11.408423 39 H 2.670361 14.643644 11.625348 11.037502 13.110022 40 H 2.673952 13.296048 11.386275 10.283982 11.029130 41 H 4.597553 10.875818 8.953660 7.868364 8.912684 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612444 2.219632 0.000000 39 H 8.326379 4.667927 2.453912 0.000000 40 H 6.535484 6.329187 4.958635 4.302111 0.000000 41 H 4.103085 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503035 10.412378 8.899896 43 H 3.325795 6.093718 7.711555 9.822796 9.072606 41 42 43 41 H 0.000000 42 H 6.535922 0.000000 43 H 6.700800 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680480940 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3162 3042. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 0.000000015 0.000000043 2 9 -0.000000762 -0.000000511 0.000000365 3 9 -0.000000705 0.000000088 -0.000000157 4 8 -0.000000024 0.000000048 -0.000000060 5 1 0.000000028 -0.000000101 0.000000098 6 7 -0.000000547 0.000000361 -0.000000405 7 7 -0.000000730 0.000000355 -0.000000410 8 7 -0.000000448 0.000000347 -0.000000388 9 7 0.000000248 -0.000000003 0.000000010 10 7 0.000001060 -0.000000181 0.000000302 11 6 -0.000000773 0.000000362 -0.000000414 12 6 -0.000000312 0.000000349 -0.000000366 13 6 -0.000000317 0.000000315 -0.000000333 14 6 -0.000000186 0.000000127 -0.000000124 15 6 -0.000000479 -0.000000116 0.000000039 16 6 -0.000000491 -0.000000221 0.000000147 17 6 -0.000000743 -0.000000376 0.000000232 18 6 -0.000000973 -0.000000354 0.000000225 19 6 -0.000000963 -0.000000204 0.000000069 20 6 -0.000000721 -0.000000079 -0.000000037 21 6 -0.000000111 0.000000073 -0.000000098 22 6 0.000000161 0.000000018 0.000000044 23 6 0.000000694 -0.000000011 0.000000089 24 6 0.000000548 -0.000000045 0.000000114 25 6 0.000000637 -0.000000058 0.000000133 26 6 0.000000950 -0.000000078 0.000000175 27 6 0.000001037 -0.000000107 0.000000228 28 6 0.000000860 -0.000000124 0.000000230 29 6 0.000000579 -0.000000104 0.000000179 30 6 0.000000465 -0.000000084 0.000000127 31 6 0.000000975 -0.000000157 0.000000265 32 1 -0.000000993 0.000000370 -0.000000461 33 1 -0.000000101 0.000000349 -0.000000329 34 1 -0.000000340 -0.000000227 0.000000171 35 1 -0.000001144 -0.000000506 0.000000320 36 1 -0.000000255 0.000000067 -0.000000089 37 1 0.000000914 -0.000000028 0.000000141 38 1 0.000001089 -0.000000047 0.000000183 39 1 0.000001278 -0.000000108 0.000000256 40 1 0.000000424 -0.000000130 0.000000174 41 1 0.000000239 -0.000000076 0.000000102 42 1 -0.000000439 0.000000359 -0.000000391 43 1 -0.000000100 0.000000427 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 83 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 83 DE= 1.18D-11 DEPred=-2.48D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00329 0.00451 0.00498 0.00824 Eigenvalues --- 0.01219 0.01505 0.01542 0.01705 0.01799 Eigenvalues --- 0.01830 0.01888 0.01964 0.02035 0.02070 Eigenvalues --- 0.02076 0.02088 0.02133 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02243 Eigenvalues --- 0.02305 0.02332 0.02396 0.02492 0.02521 Eigenvalues --- 0.02552 0.03543 0.04280 0.04810 0.04904 Eigenvalues --- 0.05530 0.06232 0.06470 0.07294 0.07364 Eigenvalues --- 0.07764 0.08266 0.09447 0.12555 0.12789 Eigenvalues --- 0.15327 0.15645 0.15848 0.15883 0.15974 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16100 Eigenvalues --- 0.16246 0.16456 0.19086 0.20965 0.22027 Eigenvalues --- 0.22571 0.22947 0.23038 0.23405 0.23680 Eigenvalues --- 0.23874 0.24355 0.24535 0.24892 0.24955 Eigenvalues --- 0.25076 0.25093 0.25428 0.25859 0.26154 Eigenvalues --- 0.27360 0.28540 0.32247 0.33796 0.34281 Eigenvalues --- 0.34377 0.34818 0.34960 0.35243 0.35339 Eigenvalues --- 0.35367 0.35392 0.35453 0.35569 0.35832 Eigenvalues --- 0.35905 0.36019 0.36427 0.36783 0.39867 Eigenvalues --- 0.40430 0.40864 0.41163 0.41906 0.42505 Eigenvalues --- 0.43721 0.43893 0.44671 0.45519 0.45810 Eigenvalues --- 0.46187 0.46623 0.46816 0.47325 0.48907 Eigenvalues --- 0.49308 0.50403 0.51662 0.52448 0.52543 Eigenvalues --- 0.53195 0.54599 0.54882 0.56434 0.57046 Eigenvalues --- 0.60229 0.66452 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.03296983D-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= 8.36093459D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002867 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00004 -0.00004 -3.06676 D80 0.07444 -0.00000 0.00000 -0.00004 -0.00004 0.07440 D81 0.08716 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-0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.778835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191739 5.345743 7.723919 2 9 0 -0.335881 7.412526 1.483848 3 9 0 2.977726 10.159951 4.812898 4 8 0 2.744292 5.924449 5.047893 5 1 0 1.795660 5.745315 5.010049 6 7 0 5.130062 6.101404 1.596949 7 7 0 4.904444 8.157187 2.514132 8 7 0 4.749718 7.198068 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171745 15.934264 11 6 0 5.130450 7.448882 1.423891 12 6 0 4.882317 5.982331 2.886134 13 6 0 4.434284 7.540916 4.813507 14 6 0 2.940654 7.315773 5.143662 15 6 0 2.029509 8.098630 4.136099 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444857 8.101586 2.330084 18 6 0 0.410449 9.499358 2.324945 19 6 0 1.256405 10.162268 3.182618 20 6 0 2.068631 9.490680 4.049209 21 6 0 2.590314 7.835849 6.478409 22 6 0 2.218648 7.113597 7.600824 23 6 0 1.744048 5.493610 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071974 6.430091 12.141084 27 6 0 0.716478 6.904109 13.393316 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737156 9.171743 12.529731 30 6 0 1.092095 8.687490 11.281701 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308373 7.923461 0.468533 33 1 0 4.790170 5.064141 3.447899 34 1 0 1.201965 6.313917 3.200300 35 1 0 -0.324874 10.004640 1.700619 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571497 4.612064 9.951380 38 1 0 1.206146 5.361704 12.008392 39 1 0 0.571422 6.216457 14.219320 40 1 0 0.605397 10.236668 12.688011 41 1 0 1.241888 9.368536 10.451447 42 1 0 4.693416 8.588163 4.956367 43 1 0 5.024717 6.919660 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622131 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760737 4.200624 4.229331 10 N 9.348080 14.558726 11.586619 11.715598 11.607929 11 C 7.262889 5.466780 4.844531 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021457 2.345099 3.634915 2.786263 2.485635 17 C 6.303944 1.341817 4.100811 4.172986 3.815611 18 C 7.040911 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359070 6.623886 4.437163 4.346876 24 C 2.558909 8.498962 6.086600 4.896956 4.846846 25 C 3.991258 9.719092 7.085328 6.355388 6.282187 26 C 4.684125 10.794624 8.440737 7.305181 7.200299 27 C 6.061927 11.966677 9.451842 8.643948 8.531507 28 C 6.765337 12.172732 9.302933 9.132774 9.036691 29 C 6.312679 11.236449 8.096062 8.399488 8.331054 30 C 5.003430 9.983115 6.897040 7.016018 6.963119 31 C 8.189641 13.479573 10.544945 10.557167 10.454000 32 H 8.306543 5.757562 5.413622 5.616146 6.140752 33 H 5.011535 5.970662 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019901 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120295 7.691588 5.209797 5.074571 38 H 4.396403 10.832809 8.828182 7.150603 7.033598 39 H 6.750837 12.823651 10.479609 9.429830 9.302226 40 H 7.147017 11.592888 8.225037 9.030034 8.974413 41 H 4.952221 9.313064 5.952537 6.581592 6.560732 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934882 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633251 12.040077 16 C 4.445002 3.841559 3.550349 5.556351 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657842 18 C 5.860957 4.693954 5.039347 6.832639 13.623545 19 C 5.831825 4.216090 4.589355 6.116185 12.863778 20 C 5.183930 3.489484 3.577874 5.029386 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303783 9.337190 8.379373 2.436601 5.387307 26 C 11.302870 10.504707 9.466737 3.717021 4.829369 27 C 12.620551 11.724585 10.732522 4.857054 3.506603 28 C 13.025911 11.906321 11.031454 5.057774 2.591640 29 C 12.175809 10.895312 10.119522 4.211405 3.510483 30 C 10.806824 9.575254 8.769482 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605412 6.057639 7.738232 14.259482 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709906 38 H 11.150893 10.565657 9.441624 4.076597 5.628884 39 H 13.420830 12.631426 11.591421 5.821713 3.485850 40 H 12.672200 11.238944 10.569576 4.849334 3.492372 41 H 10.207555 8.825114 8.124700 2.459586 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588705 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586193 2.569011 3.606990 23 C 8.837607 7.201416 5.657072 4.737060 5.834837 24 C 9.032484 7.622656 5.701284 4.792940 5.749089 25 C 10.393787 9.047221 7.018454 6.159527 7.020456 26 C 11.505102 10.018647 8.138331 7.296596 8.232902 27 C 12.768988 11.340403 9.372338 8.554135 9.425868 28 C 13.030898 11.778285 9.630713 8.835299 9.574728 29 C 12.066854 10.970582 8.710250 7.928054 8.560070 30 C 10.724686 9.600480 7.370372 6.555480 7.230846 31 C 14.403405 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921923 6.570500 5.683203 6.795838 38 H 11.479901 9.854694 8.181455 7.345164 8.375063 39 H 13.639157 12.127643 10.254033 9.444010 10.360498 40 H 12.455049 11.509484 9.161619 8.420348 8.929418 41 H 10.015126 9.052793 6.731860 5.939043 6.489732 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648287 6.065998 5.453517 4.276329 23 C 6.414821 7.599944 8.195511 7.749995 6.646287 24 C 6.522306 7.602222 7.965664 7.355238 6.286818 25 C 7.824276 8.813549 9.054549 8.386435 7.395038 26 C 8.948040 9.972105 10.306047 9.706558 8.708557 27 C 10.170815 11.131164 11.372678 10.731518 9.789330 28 C 10.405967 11.265314 11.335167 10.603475 9.740464 29 C 9.463365 10.259798 10.215269 9.413781 8.590331 30 C 8.139168 8.994089 9.019271 8.233901 7.342185 31 C 11.764642 12.575353 12.582888 11.833408 11.022358 32 H 4.978374 5.210651 5.469861 5.366280 5.076745 33 H 4.276859 5.418240 6.333572 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269021 8.457555 9.132152 8.759006 7.673569 38 H 8.995085 10.087426 10.560420 10.047001 9.007825 39 H 11.054631 12.038424 12.340158 11.740844 10.788573 40 H 9.878081 10.576909 10.391091 9.527951 8.793546 41 H 7.470076 8.258144 8.169972 7.312051 6.456552 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022688 11.363857 33 H 4.658940 5.297148 6.655082 7.248939 8.694853 34 H 3.871665 4.586692 6.227138 6.565208 7.933185 35 H 6.002438 7.045569 9.117704 8.853339 9.876881 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763623 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515351 5.260549 5.426785 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507024 13.754075 13.966706 12.958654 11.631223 33 H 9.553128 10.903750 11.457990 10.760064 9.390041 34 H 8.942483 10.221624 10.597864 9.768393 8.423477 35 H 11.123484 12.141535 12.048836 10.912896 9.774448 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330202 9.478089 9.586086 8.564368 7.279370 43 H 7.750532 8.999327 9.356096 8.542897 7.218615 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188041 3.807685 0.000000 35 H 13.251126 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270454 6.972083 10.037488 38 H 4.578454 12.512362 9.285247 8.859414 11.408377 39 H 2.670362 14.643657 11.625367 11.037476 13.109979 40 H 2.673952 13.296035 11.386265 10.283994 11.029145 41 H 4.597553 10.875803 8.953648 7.868381 8.912708 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219626 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103075 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503067 10.412402 8.899876 43 H 3.325794 6.093727 7.711597 9.822828 9.072586 41 42 43 41 H 0.000000 42 H 6.535895 0.000000 43 H 6.700772 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682054911 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000038 -0.000023 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2017 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2289 1837. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000494 0.000000014 0.000000034 2 9 -0.000000756 -0.000000498 0.000000374 3 9 -0.000000724 0.000000080 -0.000000186 4 8 -0.000000021 0.000000028 -0.000000046 5 1 0.000000042 -0.000000084 0.000000087 6 7 -0.000000527 0.000000355 -0.000000389 7 7 -0.000000736 0.000000337 -0.000000423 8 7 -0.000000437 0.000000330 -0.000000338 9 7 0.000000256 -0.000000006 0.000000044 10 7 0.000001058 -0.000000179 0.000000313 11 6 -0.000000773 0.000000387 -0.000000445 12 6 -0.000000344 0.000000351 -0.000000372 13 6 -0.000000279 0.000000317 -0.000000321 14 6 -0.000000224 0.000000085 -0.000000089 15 6 -0.000000492 -0.000000018 -0.000000012 16 6 -0.000000523 -0.000000222 0.000000126 17 6 -0.000000759 -0.000000377 0.000000235 18 6 -0.000000965 -0.000000372 0.000000213 19 6 -0.000000915 -0.000000259 0.000000113 20 6 -0.000000740 -0.000000056 -0.000000026 21 6 -0.000000098 0.000000032 -0.000000048 22 6 0.000000184 0.000000055 -0.000000040 23 6 0.000000671 -0.000000020 0.000000120 24 6 0.000000511 -0.000000021 0.000000088 25 6 0.000000664 -0.000000062 0.000000143 26 6 0.000000943 -0.000000069 0.000000190 27 6 0.000001067 -0.000000075 0.000000237 28 6 0.000000862 -0.000000119 0.000000225 29 6 0.000000544 -0.000000129 0.000000184 30 6 0.000000456 -0.000000076 0.000000147 31 6 0.000000981 -0.000000172 0.000000222 32 1 -0.000000988 0.000000372 -0.000000466 33 1 -0.000000104 0.000000355 -0.000000332 34 1 -0.000000334 -0.000000224 0.000000165 35 1 -0.000001145 -0.000000501 0.000000308 36 1 -0.000000251 0.000000064 -0.000000097 37 1 0.000000918 -0.000000044 0.000000153 38 1 0.000001107 -0.000000052 0.000000185 39 1 0.000001290 -0.000000105 0.000000256 40 1 0.000000414 -0.000000142 0.000000169 41 1 0.000000222 -0.000000077 0.000000092 42 1 -0.000000442 0.000000366 -0.000000385 43 1 -0.000000107 0.000000431 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 84 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 84 DE= 3.77D-11 DEPred=-3.78D-12 R=-9.99D+00 Trust test=-9.99D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00327 0.00450 0.00484 0.00821 Eigenvalues --- 0.01219 0.01508 0.01541 0.01705 0.01798 Eigenvalues --- 0.01830 0.01892 0.01955 0.02035 0.02069 Eigenvalues --- 0.02076 0.02089 0.02138 0.02140 0.02148 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02254 Eigenvalues --- 0.02304 0.02333 0.02395 0.02492 0.02521 Eigenvalues --- 0.02552 0.03544 0.04287 0.04799 0.04902 Eigenvalues --- 0.05528 0.06233 0.06464 0.07277 0.07329 Eigenvalues --- 0.07756 0.08265 0.09445 0.12522 0.12749 Eigenvalues --- 0.15277 0.15644 0.15843 0.15881 0.15974 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16100 Eigenvalues --- 0.16249 0.16455 0.19072 0.20936 0.22024 Eigenvalues --- 0.22573 0.22942 0.23017 0.23403 0.23678 Eigenvalues --- 0.23874 0.24353 0.24537 0.24889 0.24960 Eigenvalues --- 0.25077 0.25092 0.25435 0.25860 0.26153 Eigenvalues --- 0.27363 0.28543 0.32247 0.33799 0.34275 Eigenvalues --- 0.34375 0.34818 0.34960 0.35243 0.35339 Eigenvalues --- 0.35366 0.35391 0.35453 0.35570 0.35831 Eigenvalues --- 0.35905 0.36021 0.36426 0.36777 0.39870 Eigenvalues --- 0.40462 0.40827 0.41152 0.41907 0.42504 Eigenvalues --- 0.43706 0.43894 0.44662 0.45519 0.45810 Eigenvalues --- 0.46191 0.46619 0.46814 0.47318 0.48927 Eigenvalues --- 0.49321 0.50381 0.51663 0.52448 0.52572 Eigenvalues --- 0.53158 0.54593 0.54850 0.56431 0.57036 Eigenvalues --- 0.60224 0.66433 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.89524867D-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= 9.04472360D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 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0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02251 D45 0.09682 0.00000 0.00000 0.00001 0.00001 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19456 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22133 0.00000 0.00000 0.00001 0.00001 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06676 0.00000 0.00000 0.00006 0.00006 -3.06670 D80 0.07440 0.00000 0.00000 0.00005 0.00005 0.07446 D81 0.08711 0.00000 0.00000 0.00006 0.00006 0.08717 D82 -3.05491 0.00000 0.00000 0.00006 0.00006 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.791199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191722 5.345743 7.723916 2 9 0 -0.335870 7.412554 1.483830 3 9 0 2.977738 10.159951 4.812903 4 8 0 2.744271 5.924450 5.047890 5 1 0 1.795638 5.745324 5.010043 6 7 0 5.130056 6.101388 1.596956 7 7 0 4.904453 8.157173 2.514140 8 7 0 4.749714 7.198054 3.451814 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118783 9.171738 15.934270 11 6 0 5.130457 7.448867 1.423899 12 6 0 4.882305 5.982317 2.886140 13 6 0 4.434277 7.540904 4.813513 14 6 0 2.940644 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136095 16 6 0 1.210868 7.396438 3.246450 17 6 0 0.444869 8.101608 2.330071 18 6 0 0.410471 9.499381 2.324933 19 6 0 1.256427 10.162282 3.182612 20 6 0 2.068643 9.490687 4.049207 21 6 0 2.590305 7.835849 6.478409 22 6 0 2.218637 7.113598 7.600823 23 6 0 1.744036 5.493610 9.349323 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072040 6.430095 12.141100 27 6 0 0.716545 6.904111 13.393334 28 6 0 0.546418 8.280088 13.593530 29 6 0 0.737096 9.171735 12.529720 30 6 0 1.092033 8.687484 11.281689 31 6 0 0.179512 8.772716 14.884717 32 1 0 5.308389 7.923445 0.468543 33 1 0 4.790146 5.064127 3.447903 34 1 0 1.201958 6.313932 3.200289 35 1 0 -0.324843 10.004669 1.700602 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571479 4.612065 9.951379 38 1 0 1.206266 5.361713 12.008420 39 1 0 0.571542 6.216463 14.219350 40 1 0 0.605288 10.236656 12.687990 41 1 0 1.241778 9.368528 10.451423 42 1 0 4.693417 8.588148 4.956374 43 1 0 5.024703 6.919642 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622126 5.607737 4.199074 4.784798 7 N 6.511897 5.392308 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608024 4.760737 4.200624 4.229332 10 N 9.348079 14.558745 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184931 12 C 5.572122 5.589401 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485638 17 C 6.303955 1.341817 4.100811 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818863 19 C 6.685602 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635698 4.198690 2.864931 2.960277 23 C 1.692405 8.359087 6.623886 4.437162 4.346880 24 C 2.558908 8.498978 6.086599 4.896956 4.846849 25 C 3.991258 9.719110 7.085329 6.355388 6.282189 26 C 4.684125 10.794668 8.440734 7.305181 7.200311 27 C 6.061926 11.966719 9.451840 8.643948 8.531517 28 C 6.765336 12.172751 9.302936 9.132773 9.036693 29 C 6.312678 11.236443 8.096068 8.399488 8.331047 30 C 5.003429 9.983106 6.897046 7.016017 6.963111 31 C 8.189640 13.479593 10.544948 10.557166 10.454001 32 H 8.306540 5.757559 5.413627 5.616147 6.140754 33 H 5.011527 5.970657 5.578124 2.736004 3.445489 34 H 4.730774 2.553061 4.532745 2.438044 1.987708 35 H 8.019913 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120313 7.691588 5.209798 5.074575 38 H 4.396402 10.832873 8.828175 7.150602 7.033619 39 H 6.750837 12.823708 10.479605 9.429830 9.302242 40 H 7.147015 11.592865 8.225047 9.030033 8.974400 41 H 4.952220 9.313031 5.952548 6.581590 6.560715 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934871 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633256 12.040084 16 C 4.444999 3.841557 3.550347 5.556359 12.880234 17 C 5.146777 4.463727 4.539429 6.594206 13.657858 18 C 5.860954 4.693953 5.039345 6.832650 13.623564 19 C 5.831823 4.216090 4.589354 6.116193 12.863793 20 C 5.183930 3.489486 3.577875 5.029391 12.088890 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896393 23 C 8.481374 7.987648 6.835191 2.305284 7.769186 24 C 8.882295 8.031636 7.017597 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302855 10.504692 9.466718 3.717019 4.829369 27 C 12.620537 11.724572 10.732505 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175814 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429430 13.256513 12.412799 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031372 34 H 4.248036 4.192470 3.664903 5.766903 13.117381 35 H 6.708372 5.605410 6.057636 7.738246 14.259507 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887577 7.683285 3.342425 7.709902 38 H 11.150867 10.565630 9.441593 4.076592 5.628885 39 H 13.420809 12.631406 11.591397 5.821711 3.485850 40 H 12.672213 11.238963 10.569594 4.849338 3.492372 41 H 10.207571 8.825136 8.124722 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588697 11.855921 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765586 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948883 4.732573 3.842228 2.402669 18 C 5.224436 5.716816 5.120515 4.372087 2.804225 19 C 5.046167 5.541389 4.430597 3.845116 2.401128 20 C 4.520617 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201409 5.657065 4.737060 5.834844 24 C 9.032481 7.622650 5.701278 4.792940 5.749096 25 C 10.393783 9.047215 7.018448 6.159527 7.020463 26 C 11.505088 10.018629 8.138310 7.296593 8.232915 27 C 12.768976 11.340387 9.372319 8.554132 9.425881 28 C 13.030896 11.778279 9.630708 8.835299 9.574735 29 C 12.066862 10.970587 8.710259 7.928057 8.560071 30 C 10.724694 9.600487 7.370383 6.555483 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815212 2.793458 2.178474 35 H 6.030670 6.685746 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921916 6.570493 5.683203 6.795844 38 H 11.479877 9.854664 8.181419 7.345157 8.375081 39 H 13.639138 12.127619 10.254006 9.444007 10.360515 40 H 12.455066 11.509498 9.161639 8.420353 8.929414 41 H 10.015144 9.052810 6.731887 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773219 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976985 4.248977 2.985237 22 C 4.478410 5.648295 6.066006 5.453523 4.276333 23 C 6.414832 7.599959 8.195526 7.750005 6.646293 24 C 6.522316 7.602236 7.965678 7.355249 6.286824 25 C 7.824287 8.813564 9.054566 8.386448 7.395045 26 C 8.948066 9.972141 10.306082 9.706582 8.708569 27 C 10.170840 11.131198 11.372713 10.731542 9.789343 28 C 10.405978 11.265330 11.335185 10.603489 9.740472 29 C 9.463363 10.259795 10.215268 9.413783 8.590334 30 C 8.139164 8.994083 9.019268 8.233900 7.342186 31 C 11.764654 12.575369 12.582907 11.833423 11.022366 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276856 5.418236 6.333569 6.208763 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863164 4.850814 3.889884 2.679489 37 H 7.269033 8.457569 9.132166 8.759016 7.673574 38 H 8.995123 10.087476 10.560469 10.047033 9.007840 39 H 11.054664 12.038470 12.340204 11.740875 10.788589 40 H 9.878068 10.576892 10.391077 9.527944 8.793545 41 H 7.470056 8.258118 8.169947 7.312037 6.456547 42 H 4.058591 5.018402 5.108665 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586698 6.227149 6.565219 7.933196 35 H 6.002442 7.045579 9.117721 8.853356 9.876902 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716136 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654551 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934276 7.125799 43 H 2.781764 3.515344 5.260536 5.426773 6.739636 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507012 13.754065 13.966705 12.958663 11.631232 33 H 9.553108 10.903731 11.457983 10.760068 9.390046 34 H 8.942510 10.221648 10.597875 9.768389 8.423471 35 H 11.123528 12.141578 12.048859 10.912895 9.774444 36 H 6.254806 7.323526 7.309470 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330178 9.478068 9.586081 8.564381 7.279385 43 H 7.750499 8.999298 9.356086 8.542908 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876812 4.161835 0.000000 34 H 11.984025 5.188039 3.807679 0.000000 35 H 13.251149 6.130478 7.322918 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270445 6.972095 10.037506 38 H 4.578455 12.512340 9.285214 8.859453 11.408437 39 H 2.670361 14.643641 11.625342 11.037510 13.110036 40 H 2.673951 13.296052 11.386277 10.283980 11.029127 41 H 4.597553 10.875822 8.953663 7.868360 8.912679 42 H 10.907859 4.578281 3.834523 4.521746 6.147318 43 H 10.729768 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106743 8.503026 10.412371 8.899902 43 H 3.325795 6.093716 7.711543 9.822786 9.072611 41 42 43 41 H 0.000000 42 H 6.535929 0.000000 43 H 6.700808 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680046458 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000049 0.000029 -0.000016 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2726 1732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3281 3177. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000474 0.000000006 0.000000053 2 9 -0.000000758 -0.000000511 0.000000367 3 9 -0.000000679 0.000000099 -0.000000134 4 8 -0.000000048 0.000000037 -0.000000066 5 1 0.000000045 -0.000000106 0.000000104 6 7 -0.000000557 0.000000354 -0.000000415 7 7 -0.000000729 0.000000351 -0.000000410 8 7 -0.000000458 0.000000352 -0.000000393 9 7 0.000000254 -0.000000000 -0.000000021 10 7 0.000001059 -0.000000181 0.000000303 11 6 -0.000000767 0.000000366 -0.000000407 12 6 -0.000000293 0.000000354 -0.000000371 13 6 -0.000000336 0.000000308 -0.000000334 14 6 -0.000000153 0.000000179 -0.000000144 15 6 -0.000000472 -0.000000167 0.000000073 16 6 -0.000000485 -0.000000211 0.000000146 17 6 -0.000000740 -0.000000380 0.000000223 18 6 -0.000000974 -0.000000344 0.000000233 19 6 -0.000000978 -0.000000182 0.000000048 20 6 -0.000000745 -0.000000096 -0.000000057 21 6 -0.000000122 0.000000075 -0.000000122 22 6 0.000000144 0.000000024 0.000000082 23 6 0.000000695 -0.000000011 0.000000074 24 6 0.000000558 -0.000000059 0.000000126 25 6 0.000000628 -0.000000055 0.000000136 26 6 0.000000952 -0.000000088 0.000000169 27 6 0.000001026 -0.000000109 0.000000238 28 6 0.000000857 -0.000000127 0.000000240 29 6 0.000000586 -0.000000093 0.000000182 30 6 0.000000469 -0.000000083 0.000000120 31 6 0.000000978 -0.000000159 0.000000259 32 1 -0.000000995 0.000000369 -0.000000458 33 1 -0.000000101 0.000000350 -0.000000324 34 1 -0.000000342 -0.000000222 0.000000178 35 1 -0.000001141 -0.000000513 0.000000329 36 1 -0.000000254 0.000000069 -0.000000090 37 1 0.000000914 -0.000000023 0.000000137 38 1 0.000001084 -0.000000043 0.000000184 39 1 0.000001275 -0.000000107 0.000000251 40 1 0.000000428 -0.000000130 0.000000173 41 1 0.000000244 -0.000000076 0.000000105 42 1 -0.000000434 0.000000353 -0.000000393 43 1 -0.000000103 0.000000429 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 Search for a local minimum. Step number 85 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 85 DE= -4.77D-11 DEPred=-6.79D-12 R= 7.03D+00 Trust test= 7.03D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 0.00329 0.00452 0.00502 0.00824 Eigenvalues --- 0.01218 0.01504 0.01542 0.01704 0.01799 Eigenvalues --- 0.01831 0.01888 0.01966 0.02036 0.02070 Eigenvalues --- 0.02076 0.02087 0.02130 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02241 Eigenvalues --- 0.02306 0.02333 0.02397 0.02492 0.02521 Eigenvalues --- 0.02552 0.03543 0.04289 0.04813 0.04906 Eigenvalues --- 0.05531 0.06235 0.06472 0.07297 0.07376 Eigenvalues --- 0.07763 0.08266 0.09446 0.12558 0.12792 Eigenvalues --- 0.15330 0.15645 0.15851 0.15882 0.15975 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16102 Eigenvalues --- 0.16245 0.16453 0.19090 0.20973 0.22026 Eigenvalues --- 0.22571 0.22948 0.23027 0.23407 0.23681 Eigenvalues --- 0.23874 0.24354 0.24543 0.24893 0.24956 Eigenvalues --- 0.25076 0.25095 0.25433 0.25859 0.26155 Eigenvalues --- 0.27359 0.28541 0.32250 0.33804 0.34285 Eigenvalues --- 0.34374 0.34818 0.34961 0.35243 0.35340 Eigenvalues --- 0.35367 0.35393 0.35453 0.35570 0.35832 Eigenvalues --- 0.35906 0.36024 0.36421 0.36785 0.39876 Eigenvalues --- 0.40421 0.40876 0.41163 0.41908 0.42505 Eigenvalues --- 0.43723 0.43898 0.44678 0.45520 0.45815 Eigenvalues --- 0.46182 0.46623 0.46818 0.47324 0.48900 Eigenvalues --- 0.49315 0.50401 0.51664 0.52448 0.52535 Eigenvalues --- 0.53192 0.54604 0.54893 0.56458 0.57057 Eigenvalues --- 0.60224 0.66459 1.26837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.18553613D-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= 8.17842436D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52896 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19002 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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-0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19457 -0.00000 0.00000 -0.00001 -0.00001 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00001 -0.00001 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11392 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12380 D78 0.00610 -0.00000 0.00000 -0.00001 -0.00001 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00008 -0.00008 -3.06678 D80 0.07446 -0.00000 0.00000 -0.00007 -0.00007 0.07438 D81 0.08717 -0.00000 0.00000 -0.00008 -0.00008 0.08709 D82 -3.05486 -0.00000 0.00000 -0.00008 -0.00008 -3.05494 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13147 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.129748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191744 5.345743 7.723920 2 9 0 -0.335883 7.412514 1.483852 3 9 0 2.977720 10.159951 4.812897 4 8 0 2.744298 5.924449 5.047895 5 1 0 1.795667 5.745313 5.010050 6 7 0 5.130063 6.101410 1.596947 7 7 0 4.904441 8.157193 2.514131 8 7 0 4.749719 7.198074 3.451806 9 7 0 1.894003 7.714959 8.751448 10 7 0 -0.118791 9.171747 15.934263 11 6 0 5.130448 7.448889 1.423889 12 6 0 4.882321 5.982337 2.886133 13 6 0 4.434285 7.540921 4.813506 14 6 0 2.940657 7.315774 5.143662 15 6 0 2.029508 8.098627 4.136100 16 6 0 1.210867 7.396417 3.246462 17 6 0 0.444855 8.101578 2.330087 18 6 0 0.410442 9.499350 2.324947 19 6 0 1.256396 10.162262 3.182619 20 6 0 2.068626 9.490677 4.049210 21 6 0 2.590316 7.835849 6.478410 22 6 0 2.218651 7.113597 7.600824 23 6 0 1.744051 5.493609 9.349324 24 6 0 1.636491 6.833508 9.730475 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071951 6.430089 12.141078 27 6 0 0.716455 6.904108 13.393310 28 6 0 0.546414 8.280093 13.593525 29 6 0 0.737178 9.171745 12.529736 30 6 0 1.092117 8.687492 11.281706 31 6 0 0.179505 8.772723 14.884711 32 1 0 5.308369 7.923468 0.468531 33 1 0 4.790176 5.064146 3.447898 34 1 0 1.201968 6.313911 3.200303 35 1 0 -0.324883 10.004629 1.700622 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571503 4.612063 9.951381 38 1 0 1.206104 5.361700 12.008383 39 1 0 0.571381 6.216455 14.219310 40 1 0 0.605437 10.236672 12.688020 41 1 0 1.241928 9.368540 10.451456 42 1 0 4.693415 8.588168 4.956366 43 1 0 5.024721 6.919666 5.492256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042648 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771574 4.444900 4.574402 0.966138 0.000000 6 N 6.836998 5.622130 5.607733 4.199075 4.784796 7 N 6.511903 5.392311 3.606609 4.008906 4.659534 8 N 5.312751 5.457305 3.710158 2.862051 3.642124 9 N 2.599548 7.608010 4.760737 4.200624 4.229331 10 N 9.348081 14.558723 11.586617 11.715598 11.607930 11 C 7.262891 5.466780 4.844530 4.599026 5.184929 12 C 5.572130 5.589405 4.979195 3.041004 3.754283 13 C 4.279989 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525167 3.619426 2.367745 2.463604 2.521222 16 C 5.021455 2.345099 3.634915 2.786263 2.485634 17 C 6.303942 1.341817 4.100811 4.172985 3.815610 18 C 7.040909 2.370511 3.635547 5.063719 4.818861 19 C 6.685593 3.603092 2.370816 4.863350 4.810381 20 C 5.540680 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635687 4.198690 2.864931 2.960275 23 C 1.692405 8.359066 6.623885 4.437163 4.346875 24 C 2.558909 8.498958 6.086599 4.896956 4.846846 25 C 3.991259 9.719088 7.085328 6.355388 6.282187 26 C 4.684126 10.794611 8.440738 7.305181 7.200295 27 C 6.061928 11.966665 9.451842 8.643948 8.531504 28 C 6.765337 12.172729 9.302932 9.132774 9.036692 29 C 6.312680 11.236454 8.096059 8.399489 8.331057 30 C 5.003430 9.983121 6.897038 7.016019 6.963123 31 C 8.189641 13.479570 10.544944 10.557167 10.454000 32 H 8.306544 5.757562 5.413621 5.616147 6.140751 33 H 5.011538 5.970661 5.578122 2.736006 3.445489 34 H 4.730763 2.553060 4.532745 2.438044 1.987704 35 H 8.019898 2.601186 4.540657 6.105078 5.795759 36 H 3.760233 6.098300 2.218005 3.374497 3.640196 37 H 2.425813 9.120290 7.691588 5.209797 5.074570 38 H 4.396404 10.832789 8.828185 7.150603 7.033591 39 H 6.750838 12.823633 10.479610 9.429830 9.302221 40 H 7.147017 11.592900 8.225033 9.030034 8.974418 41 H 4.952222 9.313079 5.952533 6.581592 6.560739 42 H 4.942776 6.223692 2.331243 3.301944 4.059760 43 H 3.934885 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042226 0.000000 10 N 15.573569 14.365310 13.542876 7.600420 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806905 14.333079 13 C 3.592012 2.426513 1.439191 4.689426 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040075 16 C 4.445001 3.841559 3.550349 5.556349 12.880220 17 C 5.146780 4.463729 4.539431 6.594193 13.657839 18 C 5.860956 4.693954 5.039347 6.832637 13.623542 19 C 5.831824 4.216090 4.589355 6.116183 12.863774 20 C 5.183929 3.489484 3.577874 5.029385 12.088879 21 C 5.769512 4.601516 3.772282 2.380372 9.926582 22 C 6.748880 5.846111 4.860843 1.338271 8.896393 23 C 8.481382 7.987654 6.835200 2.305284 7.769189 24 C 8.882301 8.031641 7.017605 1.342297 6.858233 25 C 10.303784 9.337191 8.379374 2.436601 5.387307 26 C 11.302876 10.504713 9.466743 3.717021 4.829369 27 C 12.620556 11.724589 10.732527 4.857054 3.506603 28 C 13.025912 11.906321 11.031455 5.057774 2.591640 29 C 12.175806 10.895308 10.119519 4.211404 3.510483 30 C 10.806821 9.575250 8.769478 2.826844 4.831882 31 C 14.429435 13.256513 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961478 16.437795 33 H 2.148827 3.232942 2.134314 6.598658 14.031381 34 H 4.248039 4.192472 3.664906 5.766894 13.117369 35 H 6.708376 5.605413 6.057639 7.738230 14.259478 36 H 6.276097 4.755603 4.183010 2.555967 9.718812 37 H 9.202069 8.887582 7.683293 3.342425 7.709908 38 H 11.150902 10.565666 9.441635 4.076598 5.628884 39 H 13.420836 12.631433 11.591429 5.821714 3.485850 40 H 12.672195 11.238936 10.569569 4.849333 3.492372 41 H 10.207548 8.825106 8.124692 2.459584 5.652562 42 H 4.202418 2.488932 2.049203 4.796025 12.000504 43 H 3.981716 3.227254 2.077636 4.588707 11.855931 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732575 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520615 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569011 3.606989 23 C 8.837608 7.201419 5.657074 4.737061 5.834836 24 C 9.032485 7.622658 5.701286 4.792940 5.749088 25 C 10.393788 9.047222 7.018456 6.159527 7.020454 26 C 11.505107 10.018653 8.138338 7.296597 8.232898 27 C 12.768992 11.340409 9.372344 8.554135 9.425864 28 C 13.030898 11.778286 9.630714 8.835298 9.574726 29 C 12.066850 10.970579 8.710246 7.928053 8.560071 30 C 10.724682 9.600477 7.370368 6.555478 7.230847 31 C 14.403405 13.185924 11.002256 10.229110 10.927467 32 H 1.081476 3.129585 4.448502 5.275623 4.922669 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030674 6.685749 6.197547 5.454193 3.886844 36 H 5.949394 5.255742 2.905595 2.193081 2.667392 37 H 9.666012 7.921925 6.570502 5.683203 6.795836 38 H 11.479910 9.854705 8.181467 7.345166 8.375058 39 H 13.639163 12.127651 10.254042 9.444011 10.360493 40 H 12.455043 11.509478 9.161611 8.420346 8.929420 41 H 10.015119 9.052786 6.731850 5.939041 6.489736 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478402 5.648286 6.065997 5.453516 4.276328 23 C 6.414818 7.599941 8.195508 7.749993 6.646286 24 C 6.522303 7.602219 7.965661 7.355236 6.286816 25 C 7.824273 8.813546 9.054545 8.386433 7.395036 26 C 8.948032 9.972095 10.306036 9.706551 8.708553 27 C 10.170808 11.131154 11.372668 10.731511 9.789327 28 C 10.405964 11.265311 11.335163 10.603472 9.740462 29 C 9.463368 10.259802 10.215272 9.413783 8.590331 30 C 8.139172 8.994094 9.019275 8.233903 7.342185 31 C 11.764640 12.575350 12.582885 11.833405 11.022355 32 H 4.978373 5.210651 5.469861 5.366279 5.076745 33 H 4.276858 5.418238 6.333571 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269018 8.457551 9.132148 8.759004 7.673567 38 H 8.995073 10.087410 10.560405 10.046991 9.007820 39 H 11.054621 12.038410 12.340144 11.740834 10.788568 40 H 9.878087 10.576918 10.391099 9.527956 8.793547 41 H 7.470085 8.258157 8.169983 7.312058 6.456555 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028881 4.732442 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330051 5.216519 4.266619 2.795670 29 C 6.468174 5.543005 4.965631 3.756592 2.421155 30 C 5.103092 4.158740 3.789460 2.477886 1.401273 31 C 8.795205 7.743760 6.621246 5.696447 4.225517 32 H 6.596524 7.814848 9.873047 10.022689 11.363857 33 H 4.658940 5.297149 6.655085 7.248941 8.694855 34 H 3.871665 4.586691 6.227136 6.565207 7.933183 35 H 6.002437 7.045568 9.117700 8.853335 9.876877 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939566 38 H 6.214342 4.849841 2.716133 2.745963 2.165689 39 H 8.162112 6.879150 5.061069 4.654552 3.405393 40 H 6.947154 6.183495 5.911005 4.625114 3.405616 41 H 4.466809 3.763622 4.059791 2.664935 2.146930 42 H 2.702892 3.910496 6.129692 5.934284 7.125807 43 H 2.781766 3.515353 5.260553 5.426788 6.739650 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507029 13.754078 13.966705 12.958651 11.631219 33 H 9.553135 10.903756 11.457992 10.760062 9.390039 34 H 8.942476 10.221617 10.597863 9.768396 8.423481 35 H 11.123471 12.141523 12.048832 10.912900 9.774453 36 H 6.254811 7.323530 7.309468 6.214281 4.917218 37 H 2.889558 4.222730 5.269769 5.304216 4.313779 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330210 9.478096 9.586086 8.564362 7.279364 43 H 7.750543 8.999337 9.356098 8.542892 7.218609 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876821 4.161834 0.000000 34 H 11.984014 5.188041 3.807683 0.000000 35 H 13.251121 6.130482 7.322921 4.266347 0.000000 36 H 8.625416 6.780933 5.437745 4.511487 5.821570 37 H 6.602006 10.716996 7.270457 6.972080 10.037484 38 H 4.578454 12.512370 9.285258 8.859402 11.408359 39 H 2.670362 14.643663 11.625376 11.037466 13.109962 40 H 2.673952 13.296029 11.386260 10.284001 11.029155 41 H 4.597553 10.875797 8.953641 7.868391 8.912722 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729779 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612454 2.219623 0.000000 39 H 8.326384 4.667926 2.453911 0.000000 40 H 6.535473 6.329194 4.958635 4.302111 0.000000 41 H 4.103071 4.794034 4.298845 4.958023 2.482135 42 H 2.680800 7.106752 8.503080 10.412412 8.899865 43 H 3.325794 6.093731 7.711615 9.822842 9.072575 41 42 43 41 H 0.000000 42 H 6.535882 0.000000 43 H 6.700759 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682685158 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000067 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3294 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3066 2922. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000000506 -0.000000005 0.000000073 2 9 -0.000000746 -0.000000494 0.000000382 3 9 -0.000000664 0.000000123 -0.000000141 4 8 -0.000000047 -0.000000007 -0.000000046 5 1 0.000000071 -0.000000082 0.000000086 6 7 -0.000000521 0.000000354 -0.000000383 7 7 -0.000000748 0.000000323 -0.000000434 8 7 -0.000000438 0.000000333 -0.000000305 9 7 0.000000262 -0.000000026 0.000000048 10 7 0.000001060 -0.000000181 0.000000309 11 6 -0.000000766 0.000000399 -0.000000455 12 6 -0.000000348 0.000000348 -0.000000396 13 6 -0.000000288 0.000000300 -0.000000320 14 6 -0.000000198 0.000000155 -0.000000103 15 6 -0.000000470 -0.000000077 0.000000025 16 6 -0.000000539 -0.000000210 0.000000106 17 6 -0.000000772 -0.000000377 0.000000219 18 6 -0.000000974 -0.000000398 0.000000205 19 6 -0.000000925 -0.000000188 0.000000096 20 6 -0.000000802 -0.000000108 -0.000000062 21 6 -0.000000103 -0.000000009 -0.000000061 22 6 0.000000166 0.000000086 -0.000000019 23 6 0.000000657 -0.000000008 0.000000107 24 6 0.000000507 -0.000000027 0.000000067 25 6 0.000000672 -0.000000073 0.000000158 26 6 0.000000946 -0.000000072 0.000000148 27 6 0.000001079 -0.000000139 0.000000233 28 6 0.000000867 -0.000000135 0.000000209 29 6 0.000000548 -0.000000082 0.000000130 30 6 0.000000471 -0.000000101 0.000000123 31 6 0.000000954 -0.000000135 0.000000311 32 1 -0.000000988 0.000000373 -0.000000465 33 1 -0.000000105 0.000000356 -0.000000323 34 1 -0.000000334 -0.000000214 0.000000173 35 1 -0.000001141 -0.000000507 0.000000315 36 1 -0.000000247 0.000000077 -0.000000102 37 1 0.000000924 -0.000000026 0.000000141 38 1 0.000001104 -0.000000035 0.000000193 39 1 0.000001284 -0.000000103 0.000000268 40 1 0.000000412 -0.000000131 0.000000180 41 1 0.000000218 -0.000000078 0.000000098 42 1 -0.000000435 0.000000368 -0.000000382 43 1 -0.000000112 0.000000434 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 86 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 86 DE= -1.50D-11 DEPred=-1.13D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00088 0.00330 0.00451 0.00488 0.00818 Eigenvalues --- 0.01218 0.01508 0.01542 0.01705 0.01798 Eigenvalues --- 0.01830 0.01893 0.01952 0.02035 0.02069 Eigenvalues --- 0.02076 0.02091 0.02138 0.02139 0.02147 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02254 Eigenvalues --- 0.02305 0.02334 0.02396 0.02492 0.02521 Eigenvalues --- 0.02552 0.03545 0.04301 0.04808 0.04904 Eigenvalues --- 0.05530 0.06240 0.06461 0.07288 0.07340 Eigenvalues --- 0.07760 0.08264 0.09441 0.12535 0.12767 Eigenvalues --- 0.15292 0.15644 0.15841 0.15880 0.15975 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16101 Eigenvalues --- 0.16250 0.16462 0.19079 0.20949 0.22024 Eigenvalues --- 0.22576 0.22944 0.23015 0.23402 0.23679 Eigenvalues --- 0.23875 0.24351 0.24545 0.24888 0.24960 Eigenvalues --- 0.25078 0.25093 0.25440 0.25860 0.26156 Eigenvalues --- 0.27357 0.28548 0.32255 0.33808 0.34277 Eigenvalues --- 0.34371 0.34819 0.34961 0.35243 0.35341 Eigenvalues --- 0.35366 0.35390 0.35453 0.35571 0.35832 Eigenvalues --- 0.35908 0.36026 0.36415 0.36785 0.39869 Eigenvalues --- 0.40452 0.40830 0.41186 0.41892 0.42506 Eigenvalues --- 0.43698 0.43893 0.44659 0.45519 0.45817 Eigenvalues --- 0.46196 0.46622 0.46815 0.47323 0.48914 Eigenvalues --- 0.49321 0.50402 0.51649 0.52447 0.52595 Eigenvalues --- 0.53149 0.54598 0.54862 0.56444 0.57037 Eigenvalues --- 0.60215 0.66429 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.50748376D-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= 8.78144325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52896 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09682 0.00000 0.00000 0.00001 0.00001 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96295 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19456 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22133 0.00000 0.00000 0.00001 0.00001 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11392 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06678 0.00000 0.00000 0.00005 0.00005 -3.06672 D80 0.07438 0.00000 0.00000 0.00005 0.00005 0.07443 D81 0.08709 0.00000 0.00000 0.00006 0.00006 0.08715 D82 -3.05494 0.00000 0.00000 0.00005 0.00005 -3.05488 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13147 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.131563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191729 5.345743 7.723917 2 9 0 -0.335875 7.412543 1.483838 3 9 0 2.977734 10.159951 4.812901 4 8 0 2.744280 5.924449 5.047891 5 1 0 1.795647 5.745320 5.010045 6 7 0 5.130059 6.101395 1.596953 7 7 0 4.904449 8.157178 2.514137 8 7 0 4.749716 7.198060 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118786 9.171741 15.934267 11 6 0 5.130454 7.448873 1.423896 12 6 0 4.882310 5.982322 2.886138 13 6 0 4.434280 7.540909 4.813510 14 6 0 2.940648 7.315773 5.143661 15 6 0 2.029509 8.098634 4.136097 16 6 0 1.210867 7.396432 3.246454 17 6 0 0.444864 8.101599 2.330077 18 6 0 0.410462 9.499372 2.324938 19 6 0 1.256418 10.162277 3.182615 20 6 0 2.068638 9.490684 4.049208 21 6 0 2.590309 7.835848 6.478409 22 6 0 2.218641 7.113597 7.600823 23 6 0 1.744041 5.493610 9.349323 24 6 0 1.636487 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072013 6.430093 12.141094 27 6 0 0.716519 6.904110 13.393326 28 6 0 0.546417 8.280090 13.593528 29 6 0 0.737120 9.171738 12.529724 30 6 0 1.092058 8.687486 11.281694 31 6 0 0.179509 8.772718 14.884715 32 1 0 5.308383 7.923452 0.468539 33 1 0 4.790156 5.064132 3.447901 34 1 0 1.201960 6.313926 3.200293 35 1 0 -0.324856 10.004658 1.700609 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571486 4.612065 9.951379 38 1 0 1.206218 5.361709 12.008409 39 1 0 0.571494 6.216461 14.219338 40 1 0 0.605332 10.236661 12.687998 41 1 0 1.241822 9.368531 10.451432 42 1 0 4.693417 8.588154 4.956372 43 1 0 5.024709 6.919649 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042659 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836993 5.622129 5.607736 4.199074 4.784798 7 N 6.511899 5.392309 3.606612 4.008905 4.659535 8 N 5.312745 5.457304 3.710160 2.862050 3.642124 9 N 2.599548 7.608019 4.760737 4.200624 4.229332 10 N 9.348080 14.558737 11.586621 11.715598 11.607930 11 C 7.262887 5.466779 4.844533 4.599026 5.184930 12 C 5.572125 5.589404 4.979197 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021463 2.345099 3.634915 2.786263 2.485637 17 C 6.303951 1.341817 4.100811 4.172986 3.815612 18 C 7.040918 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885389 2.392391 2.675423 22 C 1.772339 6.635694 4.198690 2.864931 2.960276 23 C 1.692405 8.359080 6.623886 4.437163 4.346879 24 C 2.558908 8.498971 6.086599 4.896956 4.846848 25 C 3.991258 9.719102 7.085328 6.355388 6.282189 26 C 4.684125 10.794650 8.440735 7.305181 7.200306 27 C 6.061927 11.966702 9.451841 8.643948 8.531513 28 C 6.765336 12.172743 9.302934 9.132773 9.036692 29 C 6.312679 11.236445 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963114 31 C 8.189640 13.479585 10.544947 10.557167 10.454001 32 H 8.306541 5.757561 5.413625 5.616147 6.140753 33 H 5.011531 5.970660 5.578124 2.736005 3.445489 34 H 4.730771 2.553061 4.532745 2.438044 1.987707 35 H 8.019908 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120306 7.691588 5.209798 5.074574 38 H 4.396403 10.832847 8.828178 7.150602 7.033611 39 H 6.750837 12.823685 10.479607 9.429830 9.302236 40 H 7.147016 11.592874 8.225043 9.030033 8.974405 41 H 4.952221 9.313043 5.952543 6.581591 6.560722 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934875 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633253 12.040081 16 C 4.445001 3.841558 3.550349 5.556355 12.880229 17 C 5.146780 4.463728 4.539430 6.594201 13.657851 18 C 5.860956 4.693954 5.039346 6.832645 13.623556 19 C 5.831825 4.216090 4.589355 6.116190 12.863786 20 C 5.183930 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987650 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337188 8.379370 2.436601 5.387306 26 C 11.302861 10.504698 9.466726 3.717020 4.829369 27 C 12.620543 11.724577 10.732512 4.857053 3.506603 28 C 13.025909 11.906320 11.031452 5.057774 2.591640 29 C 12.175812 10.895318 10.119527 4.211406 3.510483 30 C 10.806828 9.575260 8.769488 2.826846 4.831882 31 C 14.429432 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248038 4.192471 3.664905 5.766900 13.117377 35 H 6.708375 5.605411 6.057638 7.738240 14.259496 36 H 6.276098 4.755605 4.183011 2.555967 9.718814 37 H 9.202064 8.887578 7.683287 3.342425 7.709904 38 H 11.150877 10.565640 9.441606 4.076594 5.628885 39 H 13.420818 12.631414 11.591406 5.821712 3.485850 40 H 12.672208 11.238955 10.569587 4.849336 3.492372 41 H 10.207564 8.825127 8.124713 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588700 11.855924 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816843 4.948885 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845117 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837068 5.532013 3.586190 2.569010 3.606993 23 C 8.837604 7.201412 5.657068 4.737060 5.834841 24 C 9.032482 7.622653 5.701280 4.792940 5.749093 25 C 10.393785 9.047217 7.018450 6.159527 7.020460 26 C 11.505094 10.018636 8.138318 7.296594 8.232910 27 C 12.768981 11.340394 9.372326 8.554133 9.425876 28 C 13.030897 11.778282 9.630710 8.835299 9.574732 29 C 12.066858 10.970585 8.710255 7.928056 8.560070 30 C 10.724691 9.600484 7.370379 6.555481 7.230845 31 C 14.403405 13.185920 11.002253 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458336 3.708589 3.815213 2.793459 2.178474 35 H 6.030673 6.685748 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795842 38 H 11.479887 9.854676 8.181434 7.345160 8.375074 39 H 13.639146 12.127629 10.254017 9.444008 10.360508 40 H 12.455059 11.509492 9.161631 8.420351 8.929415 41 H 10.015137 9.052803 6.731876 5.939046 6.489727 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248976 2.985236 22 C 4.478407 5.648292 6.066003 5.453521 4.276331 23 C 6.414828 7.599953 8.195520 7.750001 6.646291 24 C 6.522312 7.602230 7.965672 7.355244 6.286821 25 C 7.824282 8.813558 9.054558 8.386442 7.395042 26 C 8.948056 9.972126 10.306067 9.706572 8.708564 27 C 10.170830 11.131184 11.372698 10.731532 9.789338 28 C 10.405973 11.265323 11.335177 10.603483 9.740469 29 C 9.463363 10.259796 10.215268 9.413782 8.590332 30 C 8.139165 8.994085 9.019268 8.233900 7.342185 31 C 11.764649 12.575362 12.582899 11.833417 11.022362 32 H 4.978373 5.210651 5.469861 5.366280 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269028 8.457564 9.132160 8.759012 7.673572 38 H 8.995108 10.087456 10.560449 10.047020 9.007834 39 H 11.054651 12.038451 12.340185 11.740862 10.788582 40 H 9.878073 10.576898 10.391081 9.527946 8.793545 41 H 7.470063 8.258128 8.169956 7.312042 6.456548 42 H 4.058592 5.018402 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363855 33 H 4.658939 5.297146 6.655077 7.248934 8.694848 34 H 3.871666 4.586695 6.227145 6.565215 7.933191 35 H 6.002440 7.045575 9.117714 8.853349 9.876893 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129685 5.934279 7.125801 43 H 2.781764 3.515347 5.260541 5.426778 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507017 13.754069 13.966705 12.958659 11.631228 33 H 9.553116 10.903739 11.457986 10.760067 9.390044 34 H 8.942499 10.221638 10.597871 9.768390 8.423473 35 H 11.123510 12.141560 12.048849 10.912895 9.774444 36 H 6.254807 7.323527 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330187 9.478076 9.586083 8.564375 7.279379 43 H 7.750512 8.999310 9.356090 8.542904 7.218623 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876815 4.161835 0.000000 34 H 11.984021 5.188040 3.807682 0.000000 35 H 13.251139 6.130481 7.322921 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972090 10.037499 38 H 4.578455 12.512349 9.285228 8.859438 11.408413 39 H 2.670362 14.643647 11.625352 11.037496 13.110013 40 H 2.673952 13.296045 11.386272 10.283985 11.029133 41 H 4.597553 10.875814 8.953657 7.868368 8.912690 42 H 10.907860 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612445 2.219630 0.000000 39 H 8.326379 4.667927 2.453911 0.000000 40 H 6.535482 6.329188 4.958635 4.302111 0.000000 41 H 4.103083 4.794028 4.298844 4.958024 2.482135 42 H 2.680801 7.106746 8.503042 10.412383 8.899891 43 H 3.325794 6.093720 7.711564 9.822803 9.072601 41 42 43 41 H 0.000000 42 H 6.535915 0.000000 43 H 6.700793 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680501950 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000047 0.000028 -0.000016 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2149 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000467 0.000000015 0.000000036 2 9 -0.000000766 -0.000000516 0.000000359 3 9 -0.000000741 0.000000056 -0.000000184 4 8 -0.000000030 0.000000037 -0.000000068 5 1 0.000000035 -0.000000092 0.000000101 6 7 -0.000000559 0.000000352 -0.000000396 7 7 -0.000000719 0.000000380 -0.000000415 8 7 -0.000000455 0.000000336 -0.000000401 9 7 0.000000239 -0.000000030 0.000000028 10 7 0.000001059 -0.000000180 0.000000304 11 6 -0.000000774 0.000000361 -0.000000403 12 6 -0.000000295 0.000000338 -0.000000372 13 6 -0.000000317 0.000000326 -0.000000334 14 6 -0.000000198 0.000000096 -0.000000112 15 6 -0.000000464 -0.000000077 0.000000051 16 6 -0.000000496 -0.000000227 0.000000138 17 6 -0.000000753 -0.000000406 0.000000226 18 6 -0.000000981 -0.000000360 0.000000211 19 6 -0.000000926 -0.000000183 0.000000113 20 6 -0.000000685 -0.000000056 -0.000000016 21 6 -0.000000118 0.000000086 -0.000000087 22 6 0.000000165 0.000000025 0.000000033 23 6 0.000000697 0.000000018 0.000000095 24 6 0.000000556 -0.000000043 0.000000126 25 6 0.000000630 -0.000000063 0.000000124 26 6 0.000000957 -0.000000058 0.000000152 27 6 0.000001036 -0.000000127 0.000000222 28 6 0.000000867 -0.000000130 0.000000201 29 6 0.000000587 -0.000000093 0.000000162 30 6 0.000000462 -0.000000108 0.000000131 31 6 0.000000966 -0.000000147 0.000000294 32 1 -0.000000994 0.000000371 -0.000000461 33 1 -0.000000101 0.000000355 -0.000000330 34 1 -0.000000340 -0.000000238 0.000000173 35 1 -0.000001157 -0.000000496 0.000000309 36 1 -0.000000255 0.000000065 -0.000000091 37 1 0.000000915 -0.000000023 0.000000134 38 1 0.000001086 -0.000000045 0.000000188 39 1 0.000001276 -0.000000106 0.000000263 40 1 0.000000422 -0.000000131 0.000000180 41 1 0.000000240 -0.000000074 0.000000108 42 1 -0.000000439 0.000000362 -0.000000394 43 1 -0.000000102 0.000000427 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 87 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 87 DE= 1.96D-11 DEPred=-6.13D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 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 0.00331 0.00452 0.00499 0.00821 Eigenvalues --- 0.01217 0.01505 0.01542 0.01704 0.01799 Eigenvalues --- 0.01831 0.01890 0.01963 0.02036 0.02070 Eigenvalues --- 0.02076 0.02089 0.02133 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02245 Eigenvalues --- 0.02306 0.02334 0.02398 0.02492 0.02521 Eigenvalues --- 0.02552 0.03545 0.04298 0.04816 0.04906 Eigenvalues --- 0.05531 0.06233 0.06469 0.07297 0.07370 Eigenvalues --- 0.07762 0.08266 0.09442 0.12557 0.12797 Eigenvalues --- 0.15330 0.15646 0.15848 0.15880 0.15975 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16103 Eigenvalues --- 0.16246 0.16457 0.19092 0.20963 0.22026 Eigenvalues --- 0.22574 0.22950 0.23027 0.23407 0.23681 Eigenvalues --- 0.23873 0.24352 0.24548 0.24892 0.24952 Eigenvalues --- 0.25078 0.25096 0.25437 0.25859 0.26161 Eigenvalues --- 0.27350 0.28543 0.32259 0.33811 0.34288 Eigenvalues --- 0.34373 0.34818 0.34960 0.35244 0.35341 Eigenvalues --- 0.35367 0.35391 0.35453 0.35571 0.35829 Eigenvalues --- 0.35908 0.36028 0.36409 0.36794 0.39871 Eigenvalues --- 0.40408 0.40847 0.41218 0.41887 0.42506 Eigenvalues --- 0.43708 0.43912 0.44664 0.45518 0.45801 Eigenvalues --- 0.46183 0.46628 0.46817 0.47336 0.48898 Eigenvalues --- 0.49304 0.50404 0.51661 0.52437 0.52531 Eigenvalues --- 0.53184 0.54635 0.54877 0.56473 0.57060 Eigenvalues --- 0.60214 0.66456 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.00776573D-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= 8.24949017D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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-0.00000 -0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 -0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11392 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12380 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06672 -0.00000 0.00000 -0.00005 -0.00005 -3.06677 D80 0.07443 -0.00000 0.00000 -0.00005 -0.00005 0.07439 D81 0.08715 -0.00000 0.00000 -0.00005 -0.00005 0.08710 D82 -3.05488 -0.00000 0.00000 -0.00005 -0.00005 -3.05493 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.415319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191742 5.345743 7.723919 2 9 0 -0.335882 7.412518 1.483850 3 9 0 2.977721 10.159951 4.812897 4 8 0 2.744296 5.924449 5.047894 5 1 0 1.795664 5.745314 5.010049 6 7 0 5.130063 6.101408 1.596949 7 7 0 4.904442 8.157191 2.514131 8 7 0 4.749719 7.198072 3.451807 9 7 0 1.894002 7.714959 8.751448 10 7 0 -0.118790 9.171746 15.934264 11 6 0 5.130449 7.448886 1.423890 12 6 0 4.882320 5.982335 2.886134 13 6 0 4.434284 7.540920 4.813507 14 6 0 2.940656 7.315774 5.143662 15 6 0 2.029508 8.098628 4.136100 16 6 0 1.210867 7.396419 3.246461 17 6 0 0.444855 8.101580 2.330086 18 6 0 0.410444 9.499353 2.324946 19 6 0 1.256399 10.162264 3.182618 20 6 0 2.068627 9.490678 4.049209 21 6 0 2.590315 7.835849 6.478410 22 6 0 2.218649 7.113597 7.600824 23 6 0 1.744050 5.493609 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071959 6.430090 12.141080 27 6 0 0.716462 6.904108 13.393312 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737171 9.171744 12.529734 30 6 0 1.092110 8.687491 11.281705 31 6 0 0.179506 8.772722 14.884711 32 1 0 5.308371 7.923465 0.468532 33 1 0 4.790175 5.064145 3.447899 34 1 0 1.201967 6.313913 3.200302 35 1 0 -0.324880 10.004633 1.700620 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571501 4.612064 9.951381 38 1 0 1.206117 5.361701 12.008385 39 1 0 0.571394 6.216455 14.219313 40 1 0 0.605425 10.236671 12.688017 41 1 0 1.241916 9.368539 10.451453 42 1 0 4.693415 8.588167 4.956366 43 1 0 5.024720 6.919665 5.492256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042649 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444900 4.574402 0.966138 0.000000 6 N 6.836997 5.622131 5.607734 4.199074 4.784796 7 N 6.511902 5.392311 3.606609 4.008905 4.659534 8 N 5.312750 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608011 4.760737 4.200624 4.229331 10 N 9.348081 14.558724 11.586618 11.715598 11.607930 11 C 7.262890 5.466781 4.844531 4.599026 5.184929 12 C 5.572129 5.589406 4.979196 3.041004 3.754283 13 C 4.279988 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525168 3.619426 2.367745 2.463604 2.521222 16 C 5.021456 2.345099 3.634915 2.786263 2.485635 17 C 6.303943 1.341817 4.100811 4.172986 3.815610 18 C 7.040910 2.370511 3.635547 5.063719 4.818861 19 C 6.685594 3.603093 2.370816 4.863350 4.810381 20 C 5.540680 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635688 4.198690 2.864931 2.960275 23 C 1.692405 8.359067 6.623885 4.437163 4.346875 24 C 2.558909 8.498960 6.086599 4.896956 4.846846 25 C 3.991259 9.719089 7.085328 6.355388 6.282187 26 C 4.684125 10.794615 8.440738 7.305181 7.200296 27 C 6.061927 11.966670 9.451842 8.643948 8.531505 28 C 6.765337 12.172730 9.302933 9.132774 9.036692 29 C 6.312679 11.236453 8.096060 8.399489 8.331056 30 C 5.003430 9.983119 6.897039 7.016019 6.963121 31 C 8.189641 13.479572 10.544945 10.557167 10.454000 32 H 8.306544 5.757563 5.413622 5.616147 6.140751 33 H 5.011537 5.970662 5.578123 2.736006 3.445489 34 H 4.730764 2.553061 4.532745 2.438044 1.987704 35 H 8.019899 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640196 37 H 2.425813 9.120292 7.691588 5.209797 5.074570 38 H 4.396403 10.832795 8.828184 7.150603 7.033593 39 H 6.750837 12.823639 10.479610 9.429830 9.302223 40 H 7.147017 11.592897 8.225035 9.030034 8.974417 41 H 4.952221 9.313075 5.952535 6.581592 6.560737 42 H 4.942775 6.223692 2.331243 3.301944 4.059760 43 H 3.934884 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042226 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040076 16 C 4.445002 3.841559 3.550350 5.556350 12.880221 17 C 5.146781 4.463729 4.539431 6.594194 13.657840 18 C 5.860957 4.693955 5.039347 6.832638 13.623544 19 C 5.831824 4.216090 4.589355 6.116184 12.863776 20 C 5.183929 3.489484 3.577874 5.029386 12.088880 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860843 1.338271 8.896393 23 C 8.481381 7.987653 6.835199 2.305284 7.769188 24 C 8.882301 8.031641 7.017604 1.342297 6.858233 25 C 10.303783 9.337191 8.379374 2.436601 5.387307 26 C 11.302873 10.504711 9.466741 3.717021 4.829369 27 C 12.620554 11.724588 10.732525 4.857054 3.506603 28 C 13.025911 11.906321 11.031455 5.057774 2.591640 29 C 12.175807 10.895309 10.119520 4.211404 3.510483 30 C 10.806822 9.575251 8.769479 2.826844 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120611 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031380 34 H 4.248040 4.192473 3.664906 5.766894 13.117370 35 H 6.708377 5.605413 6.057639 7.738231 14.259480 36 H 6.276097 4.755604 4.183010 2.555967 9.718813 37 H 9.202068 8.887581 7.683291 3.342425 7.709907 38 H 11.150898 10.565663 9.441631 4.076597 5.628884 39 H 13.420834 12.631431 11.591426 5.821714 3.485850 40 H 12.672196 11.238939 10.569571 4.849334 3.492373 41 H 10.207550 8.825109 8.124694 2.459585 5.652562 42 H 4.202418 2.488932 2.049203 4.796025 12.000505 43 H 3.981716 3.227254 2.077636 4.588706 11.855930 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430598 3.845117 2.401129 20 C 4.520616 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569011 3.606990 23 C 8.837607 7.201418 5.657073 4.737060 5.834836 24 C 9.032485 7.622657 5.701285 4.792940 5.749089 25 C 10.393787 9.047222 7.018455 6.159527 7.020455 26 C 11.505105 10.018651 8.138335 7.296597 8.232899 27 C 12.768990 11.340407 9.372341 8.554135 9.425865 28 C 13.030898 11.778285 9.630713 8.835299 9.574727 29 C 12.066851 10.970580 8.710247 7.928054 8.560071 30 C 10.724683 9.600478 7.370369 6.555479 7.230847 31 C 14.403405 13.185924 11.002256 10.229110 10.927468 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905595 2.193081 2.667391 37 H 9.666011 7.921924 6.570501 5.683203 6.795837 38 H 11.479907 9.854701 8.181463 7.345165 8.375059 39 H 13.639161 12.127648 10.254039 9.444011 10.360495 40 H 12.455045 11.509480 9.161613 8.420347 8.929420 41 H 10.015121 9.052788 6.731853 5.939041 6.489735 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648286 6.065998 5.453516 4.276329 23 C 6.414819 7.599942 8.195509 7.749994 6.646286 24 C 6.522304 7.602220 7.965662 7.355237 6.286817 25 C 7.824274 8.813547 9.054547 8.386434 7.395037 26 C 8.948035 9.972098 10.306040 9.706553 8.708554 27 C 10.170810 11.131158 11.372672 10.731513 9.789328 28 C 10.405965 11.265312 11.335165 10.603473 9.740463 29 C 9.463368 10.259801 10.215272 9.413783 8.590332 30 C 8.139171 8.994093 9.019275 8.233903 7.342185 31 C 11.764641 12.575351 12.582886 11.833407 11.022357 32 H 4.978374 5.210651 5.469861 5.366280 5.076745 33 H 4.276859 5.418239 6.333572 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850812 3.889883 2.679489 37 H 7.269019 8.457552 9.132150 8.759005 7.673568 38 H 8.995077 10.087415 10.560410 10.046995 9.007822 39 H 11.054624 12.038415 12.340149 11.740838 10.788570 40 H 9.878086 10.576915 10.391097 9.527955 8.793547 41 H 7.470082 8.258153 8.169980 7.312057 6.456554 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430402 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732442 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330051 5.216518 4.266619 2.795670 29 C 6.468175 5.543005 4.965631 3.756592 2.421155 30 C 5.103093 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022689 11.363857 33 H 4.658940 5.297149 6.655083 7.248940 8.694854 34 H 3.871665 4.586691 6.227136 6.565207 7.933184 35 H 6.002438 7.045569 9.117701 8.853337 9.876879 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939566 38 H 6.214342 4.849841 2.716133 2.745963 2.165689 39 H 8.162111 6.879150 5.061069 4.654552 3.405393 40 H 6.947155 6.183496 5.911004 4.625114 3.405617 41 H 4.466810 3.763623 4.059791 2.664935 2.146930 42 H 2.702892 3.910496 6.129691 5.934284 7.125806 43 H 2.781765 3.515352 5.260551 5.426787 6.739649 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415531 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507027 13.754077 13.966706 12.958652 11.631221 33 H 9.553132 10.903753 11.457991 10.760063 9.390039 34 H 8.942478 10.221619 10.597864 9.768395 8.423480 35 H 11.123476 12.141527 12.048834 10.912899 9.774452 36 H 6.254811 7.323530 7.309469 6.214282 4.917219 37 H 2.889558 4.222730 5.269768 5.304215 4.313779 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330207 9.478093 9.586086 8.564364 7.279366 43 H 7.750539 8.999333 9.356097 8.542893 7.218611 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876820 4.161834 0.000000 34 H 11.984014 5.188042 3.807684 0.000000 35 H 13.251123 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602006 10.716996 7.270455 6.972081 10.037486 38 H 4.578454 12.512367 9.285254 8.859405 11.408365 39 H 2.670362 14.643661 11.625373 11.037469 13.109968 40 H 2.673952 13.296031 11.386261 10.283999 11.029153 41 H 4.597553 10.875799 8.953643 7.868388 8.912718 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729778 5.130875 2.770806 4.498159 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612453 2.219624 0.000000 39 H 8.326384 4.667926 2.453911 0.000000 40 H 6.535474 6.329193 4.958635 4.302111 0.000000 41 H 4.103072 4.794033 4.298845 4.958023 2.482135 42 H 2.680800 7.106751 8.503076 10.412408 8.899868 43 H 3.325793 6.093729 7.711609 9.822837 9.072578 41 42 43 41 H 0.000000 42 H 6.535886 0.000000 43 H 6.700763 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682262287 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1706 220. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000496 0.000000003 0.000000053 2 9 -0.000000753 -0.000000495 0.000000376 3 9 -0.000000726 0.000000079 -0.000000188 4 8 -0.000000030 0.000000021 -0.000000042 5 1 0.000000052 -0.000000085 0.000000087 6 7 -0.000000521 0.000000354 -0.000000383 7 7 -0.000000743 0.000000336 -0.000000435 8 7 -0.000000435 0.000000319 -0.000000315 9 7 0.000000259 -0.000000018 0.000000030 10 7 0.000001058 -0.000000180 0.000000312 11 6 -0.000000770 0.000000393 -0.000000451 12 6 -0.000000352 0.000000352 -0.000000386 13 6 -0.000000277 0.000000310 -0.000000312 14 6 -0.000000211 0.000000101 -0.000000090 15 6 -0.000000493 -0.000000028 0.000000002 16 6 -0.000000525 -0.000000217 0.000000124 17 6 -0.000000764 -0.000000395 0.000000225 18 6 -0.000000971 -0.000000384 0.000000212 19 6 -0.000000911 -0.000000209 0.000000114 20 6 -0.000000736 -0.000000071 -0.000000028 21 6 -0.000000105 0.000000022 -0.000000044 22 6 0.000000180 0.000000078 -0.000000033 23 6 0.000000667 -0.000000020 0.000000108 24 6 0.000000510 -0.000000019 0.000000082 25 6 0.000000668 -0.000000062 0.000000146 26 6 0.000000946 -0.000000069 0.000000185 27 6 0.000001072 -0.000000083 0.000000244 28 6 0.000000862 -0.000000122 0.000000224 29 6 0.000000539 -0.000000120 0.000000176 30 6 0.000000455 -0.000000080 0.000000146 31 6 0.000000981 -0.000000170 0.000000223 32 1 -0.000000987 0.000000372 -0.000000466 33 1 -0.000000105 0.000000358 -0.000000329 34 1 -0.000000334 -0.000000221 0.000000166 35 1 -0.000001147 -0.000000498 0.000000306 36 1 -0.000000249 0.000000060 -0.000000102 37 1 0.000000920 -0.000000041 0.000000150 38 1 0.000001108 -0.000000048 0.000000189 39 1 0.000001292 -0.000000101 0.000000256 40 1 0.000000412 -0.000000144 0.000000170 41 1 0.000000218 -0.000000077 0.000000093 42 1 -0.000000440 0.000000364 -0.000000385 43 1 -0.000000109 0.000000435 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000019 Search for a local minimum. Step number 88 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 88 DE= 1.46D-11 DEPred=-4.42D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 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 --- 0.00091 0.00328 0.00450 0.00482 0.00817 Eigenvalues --- 0.01217 0.01509 0.01541 0.01704 0.01798 Eigenvalues --- 0.01830 0.01893 0.01951 0.02035 0.02069 Eigenvalues --- 0.02076 0.02090 0.02138 0.02140 0.02149 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02258 Eigenvalues --- 0.02305 0.02335 0.02396 0.02492 0.02521 Eigenvalues --- 0.02553 0.03545 0.04306 0.04800 0.04904 Eigenvalues --- 0.05528 0.06234 0.06461 0.07277 0.07326 Eigenvalues --- 0.07753 0.08264 0.09440 0.12530 0.12750 Eigenvalues --- 0.15261 0.15645 0.15840 0.15879 0.15975 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16103 Eigenvalues --- 0.16250 0.16453 0.19068 0.20930 0.22023 Eigenvalues --- 0.22575 0.22946 0.23000 0.23403 0.23679 Eigenvalues --- 0.23875 0.24350 0.24550 0.24889 0.24958 Eigenvalues --- 0.25081 0.25095 0.25446 0.25860 0.26156 Eigenvalues --- 0.27357 0.28550 0.32256 0.33810 0.34278 Eigenvalues --- 0.34371 0.34819 0.34959 0.35243 0.35340 Eigenvalues --- 0.35366 0.35390 0.35453 0.35571 0.35830 Eigenvalues --- 0.35907 0.36028 0.36413 0.36780 0.39885 Eigenvalues --- 0.40469 0.40803 0.41183 0.41895 0.42505 Eigenvalues --- 0.43701 0.43910 0.44653 0.45516 0.45798 Eigenvalues --- 0.46186 0.46620 0.46814 0.47320 0.48928 Eigenvalues --- 0.49303 0.50376 0.51664 0.52445 0.52565 Eigenvalues --- 0.53146 0.54622 0.54836 0.56464 0.57047 Eigenvalues --- 0.60210 0.66431 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.00441807D-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= 9.12129442D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004786 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 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0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11392 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00001 0.00001 0.00610 D79 -3.06677 0.00000 0.00000 0.00007 0.00007 -3.06670 D80 0.07439 0.00000 0.00000 0.00007 0.00007 0.07446 D81 0.08710 0.00000 0.00000 0.00008 0.00008 0.08718 D82 -3.05493 0.00000 0.00000 0.00007 0.00007 -3.05485 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.154208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191720 5.345743 7.723916 2 9 0 -0.335869 7.412556 1.483828 3 9 0 2.977738 10.159951 4.812903 4 8 0 2.744270 5.924450 5.047890 5 1 0 1.795636 5.745325 5.010043 6 7 0 5.130056 6.101388 1.596957 7 7 0 4.904453 8.157172 2.514141 8 7 0 4.749714 7.198054 3.451815 9 7 0 1.893995 7.714960 8.751449 10 7 0 -0.118782 9.171738 15.934271 11 6 0 5.130458 7.448866 1.423900 12 6 0 4.882304 5.982316 2.886140 13 6 0 4.434276 7.540904 4.813513 14 6 0 2.940643 7.315773 5.143661 15 6 0 2.029510 8.098638 4.136095 16 6 0 1.210868 7.396439 3.246449 17 6 0 0.444870 8.101609 2.330070 18 6 0 0.410473 9.499382 2.324931 19 6 0 1.256428 10.162283 3.182611 20 6 0 2.068643 9.490687 4.049207 21 6 0 2.590304 7.835849 6.478409 22 6 0 2.218636 7.113598 7.600822 23 6 0 1.744036 5.493610 9.349322 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072043 6.430095 12.141101 27 6 0 0.716549 6.904111 13.393335 28 6 0 0.546419 8.280088 13.593530 29 6 0 0.737093 9.171735 12.529720 30 6 0 1.092030 8.687484 11.281689 31 6 0 0.179513 8.772716 14.884717 32 1 0 5.308391 7.923444 0.468544 33 1 0 4.790145 5.064126 3.447904 34 1 0 1.201958 6.313933 3.200288 35 1 0 -0.324840 10.004670 1.700600 36 1 0 2.608062 8.912806 6.609430 37 1 0 1.571478 4.612066 9.951378 38 1 0 1.206273 5.361714 12.008421 39 1 0 0.571548 6.216463 14.219351 40 1 0 0.605283 10.236656 12.687989 41 1 0 1.241772 9.368527 10.451422 42 1 0 4.693417 8.588148 4.956375 43 1 0 5.024702 6.919642 5.492265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042664 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771580 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622126 5.607737 4.199074 4.784798 7 N 6.511897 5.392307 3.606614 4.008906 4.659536 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608026 4.760737 4.200624 4.229333 10 N 9.348079 14.558748 11.586622 11.715597 11.607931 11 C 7.262885 5.466776 4.844535 4.599027 5.184931 12 C 5.572121 5.589400 4.979198 3.041003 3.754283 13 C 4.279980 5.818725 2.996817 2.350315 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021467 2.345099 3.634915 2.786263 2.485637 17 C 6.303956 1.341817 4.100812 4.172986 3.815613 18 C 7.040922 2.370511 3.635548 5.063719 4.818863 19 C 6.685602 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804094 2.885388 2.392391 2.675423 22 C 1.772339 6.635699 4.198690 2.864930 2.960277 23 C 1.692405 8.359089 6.623885 4.437162 4.346881 24 C 2.558908 8.498980 6.086599 4.896955 4.846850 25 C 3.991258 9.719112 7.085329 6.355388 6.282190 26 C 4.684125 10.794671 8.440734 7.305180 7.200312 27 C 6.061926 11.966723 9.451840 8.643947 8.531518 28 C 6.765336 12.172754 9.302936 9.132773 9.036693 29 C 6.312678 11.236444 8.096068 8.399487 8.331047 30 C 5.003429 9.983107 6.897046 7.016017 6.963111 31 C 8.189640 13.479595 10.544948 10.557166 10.454002 32 H 8.306540 5.757558 5.413627 5.616147 6.140754 33 H 5.011526 5.970656 5.578124 2.736004 3.445488 34 H 4.730775 2.553061 4.532745 2.438044 1.987708 35 H 8.019914 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120314 7.691588 5.209797 5.074576 38 H 4.396402 10.832877 8.828174 7.150601 7.033620 39 H 6.750837 12.823713 10.479605 9.429830 9.302243 40 H 7.147015 11.592866 8.225048 9.030033 8.974400 41 H 4.952220 9.313030 5.952548 6.581590 6.560715 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934871 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542872 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333072 13 C 3.592012 2.426513 1.439191 4.689420 12.126879 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633256 12.040085 16 C 4.444999 3.841557 3.550347 5.556360 12.880236 17 C 5.146777 4.463727 4.539428 6.594207 13.657861 18 C 5.860953 4.693952 5.039344 6.832651 13.623567 19 C 5.831823 4.216090 4.589354 6.116194 12.863794 20 C 5.183930 3.489486 3.577875 5.029392 12.088891 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481374 7.987647 6.835191 2.305284 7.769186 24 C 8.882295 8.031636 7.017597 1.342297 6.858233 25 C 10.303777 9.337187 8.379367 2.436601 5.387306 26 C 11.302854 10.504691 9.466717 3.717019 4.829369 27 C 12.620536 11.724571 10.732504 4.857053 3.506603 28 C 13.025906 11.906319 11.031450 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429430 13.256512 12.412798 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598651 14.031372 34 H 4.248035 4.192470 3.664902 5.766904 13.117383 35 H 6.708372 5.605409 6.057636 7.738247 14.259510 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887576 7.683284 3.342425 7.709902 38 H 11.150865 10.565628 9.441591 4.076592 5.628885 39 H 13.420808 12.631404 11.591395 5.821711 3.485850 40 H 12.672214 11.238964 10.569594 4.849338 3.492372 41 H 10.207571 8.825138 8.124723 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796019 12.000501 43 H 3.981716 3.227253 2.077635 4.588697 11.855920 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262598 1.546163 0.000000 15 C 4.170621 3.765586 2.559857 1.567875 0.000000 16 C 4.322918 3.950823 3.587049 2.568665 1.398115 17 C 4.816841 4.948883 4.732573 3.842228 2.402669 18 C 5.224436 5.716816 5.120515 4.372087 2.804225 19 C 5.046167 5.541389 4.430597 3.845116 2.401129 20 C 4.520617 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646852 2.501820 1.474710 2.422805 22 C 6.837067 5.532012 3.586188 2.569010 3.606995 23 C 8.837602 7.201408 5.657064 4.737060 5.834844 24 C 9.032480 7.622649 5.701277 4.792940 5.749096 25 C 10.393783 9.047214 7.018447 6.159527 7.020463 26 C 11.505087 10.018627 8.138308 7.296593 8.232916 27 C 12.768975 11.340386 9.372318 8.554132 9.425882 28 C 13.030896 11.778279 9.630708 8.835299 9.574736 29 C 12.066862 10.970587 8.710259 7.928058 8.560071 30 C 10.724695 9.600487 7.370384 6.555483 7.230845 31 C 14.403404 13.185918 11.002251 10.229111 10.927477 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371373 4.159684 34 H 4.458334 3.708585 3.815211 2.793458 2.178474 35 H 6.030670 6.685745 6.197545 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921915 6.570492 5.683203 6.795845 38 H 11.479875 9.854662 8.181417 7.345157 8.375082 39 H 13.639137 12.127618 10.254004 9.444006 10.360517 40 H 12.455066 11.509498 9.161640 8.420354 8.929414 41 H 10.015145 9.052811 6.731888 5.939049 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773219 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677845 4.976985 4.248977 2.985237 22 C 4.478411 5.648296 6.066007 5.453524 4.276333 23 C 6.414833 7.599960 8.195527 7.750006 6.646293 24 C 6.522318 7.602237 7.965680 7.355250 6.286824 25 C 7.824289 8.813566 9.054567 8.386449 7.395046 26 C 8.948068 9.972143 10.306085 9.706584 8.708570 27 C 10.170842 11.131201 11.372716 10.731544 9.789344 28 C 10.405980 11.265332 11.335187 10.603490 9.740473 29 C 9.463364 10.259796 10.215270 9.413784 8.590335 30 C 8.139164 8.994084 9.019268 8.233901 7.342186 31 C 11.764656 12.575372 12.582909 11.833425 11.022367 32 H 4.978372 5.210649 5.469859 5.366280 5.076748 33 H 4.276855 5.418235 6.333568 6.208763 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944764 4.863164 4.850814 3.889884 2.679489 37 H 7.269034 8.457571 9.132168 8.759017 7.673575 38 H 8.995126 10.087480 10.560472 10.047035 9.007841 39 H 11.054667 12.038473 12.340208 11.740877 10.788590 40 H 9.878069 10.576892 10.391077 9.527945 8.793546 41 H 7.470055 8.258117 8.169947 7.312037 6.456547 42 H 4.058591 5.018401 5.108665 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022685 11.363854 33 H 4.658938 5.297143 6.655072 7.248930 8.694844 34 H 3.871668 4.586699 6.227151 6.565220 7.933197 35 H 6.002442 7.045580 9.117723 8.853358 9.876904 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214332 4.849836 2.716136 2.745962 2.165688 39 H 8.162106 6.879148 5.061069 4.654551 3.405393 40 H 6.947163 6.183499 5.911001 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129682 5.934275 7.125798 43 H 2.781763 3.515344 5.260535 5.426772 6.739635 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507011 13.754064 13.966705 12.958663 11.631232 33 H 9.553106 10.903730 11.457982 10.760068 9.390046 34 H 8.942512 10.221650 10.597877 9.768390 8.423472 35 H 11.123531 12.141582 12.048862 10.912897 9.774445 36 H 6.254806 7.323526 7.309470 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330176 9.478066 9.586081 8.564381 7.279385 43 H 7.750496 8.999296 9.356085 8.542908 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876811 4.161835 0.000000 34 H 11.984027 5.188039 3.807678 0.000000 35 H 13.251152 6.130478 7.322918 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511488 5.821572 37 H 6.602000 10.716991 7.270444 6.972096 10.037508 38 H 4.578455 12.512339 9.285212 8.859456 11.408442 39 H 2.670362 14.643639 11.625340 11.037513 13.110041 40 H 2.673952 13.296053 11.386277 10.283980 11.029128 41 H 4.597553 10.875823 8.953664 7.868360 8.912679 42 H 10.907859 4.578281 3.834524 4.521745 6.147318 43 H 10.729767 5.130875 2.770807 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219633 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794025 4.298844 4.958024 2.482135 42 H 2.680802 7.106743 8.503024 10.412369 8.899903 43 H 3.325795 6.093715 7.711539 9.822784 9.072612 41 42 43 41 H 0.000000 42 H 6.535931 0.000000 43 H 6.700809 1.783491 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): 0.3176243 0.0584395 0.0553716 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 2805.3679815686 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000064 0.000038 -0.000021 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. 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 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3066 2922. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.19D-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 0.000000482 -0.000000000 0.000000024 2 9 -0.000000757 -0.000000508 0.000000367 3 9 -0.000000733 0.000000050 -0.000000177 4 8 -0.000000072 0.000000013 -0.000000073 5 1 0.000000073 -0.000000093 0.000000111 6 7 -0.000000569 0.000000332 -0.000000404 7 7 -0.000000719 0.000000368 -0.000000421 8 7 -0.000000465 0.000000331 -0.000000407 9 7 0.000000257 -0.000000009 -0.000000041 10 7 0.000001054 -0.000000175 0.000000321 11 6 -0.000000766 0.000000390 -0.000000395 12 6 -0.000000280 0.000000346 -0.000000371 13 6 -0.000000334 0.000000310 -0.000000331 14 6 -0.000000154 0.000000163 -0.000000126 15 6 -0.000000477 -0.000000100 0.000000067 16 6 -0.000000494 -0.000000206 0.000000134 17 6 -0.000000746 -0.000000417 0.000000218 18 6 -0.000000967 -0.000000329 0.000000232 19 6 -0.000000934 -0.000000221 0.000000097 20 6 -0.000000710 -0.000000048 -0.000000034 21 6 -0.000000131 0.000000088 -0.000000122 22 6 0.000000145 0.000000048 0.000000069 23 6 0.000000690 0.000000003 0.000000085 24 6 0.000000557 -0.000000061 0.000000162 25 6 0.000000626 -0.000000051 0.000000126 26 6 0.000000957 -0.000000086 0.000000183 27 6 0.000001023 -0.000000066 0.000000255 28 6 0.000000854 -0.000000116 0.000000245 29 6 0.000000574 -0.000000118 0.000000214 30 6 0.000000455 -0.000000074 0.000000140 31 6 0.000001000 -0.000000189 0.000000183 32 1 -0.000000996 0.000000368 -0.000000459 33 1 -0.000000101 0.000000360 -0.000000327 34 1 -0.000000343 -0.000000228 0.000000182 35 1 -0.000001153 -0.000000510 0.000000321 36 1 -0.000000253 0.000000063 -0.000000092 37 1 0.000000911 -0.000000038 0.000000145 38 1 0.000001089 -0.000000050 0.000000183 39 1 0.000001283 -0.000000105 0.000000242 40 1 0.000000426 -0.000000145 0.000000165 41 1 0.000000241 -0.000000076 0.000000100 42 1 -0.000000432 0.000000354 -0.000000396 43 1 -0.000000109 0.000000433 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000017 Search for a local minimum. Step number 89 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 89 DE= 9.09D-12 DEPred=-1.15D-11 R=-7.88D-01 Trust test=-7.88D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 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 --- 0.00085 0.00326 0.00452 0.00493 0.00822 Eigenvalues --- 0.01216 0.01506 0.01542 0.01704 0.01799 Eigenvalues --- 0.01831 0.01889 0.01965 0.02036 0.02069 Eigenvalues --- 0.02076 0.02086 0.02135 0.02138 0.02145 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02247 Eigenvalues --- 0.02305 0.02335 0.02397 0.02492 0.02521 Eigenvalues --- 0.02554 0.03545 0.04303 0.04807 0.04906 Eigenvalues --- 0.05529 0.06230 0.06472 0.07293 0.07348 Eigenvalues --- 0.07753 0.08267 0.09444 0.12548 0.12769 Eigenvalues --- 0.15295 0.15646 0.15850 0.15880 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16105 Eigenvalues --- 0.16245 0.16447 0.19079 0.20953 0.22024 Eigenvalues --- 0.22570 0.22950 0.23000 0.23409 0.23681 Eigenvalues --- 0.23875 0.24352 0.24553 0.24893 0.24956 Eigenvalues --- 0.25081 0.25098 0.25446 0.25860 0.26159 Eigenvalues --- 0.27360 0.28546 0.32254 0.33813 0.34287 Eigenvalues --- 0.34373 0.34821 0.34959 0.35244 0.35340 Eigenvalues --- 0.35367 0.35394 0.35452 0.35572 0.35830 Eigenvalues --- 0.35906 0.36031 0.36414 0.36781 0.39902 Eigenvalues --- 0.40437 0.40851 0.41168 0.41912 0.42504 Eigenvalues --- 0.43729 0.43920 0.44676 0.45519 0.45802 Eigenvalues --- 0.46171 0.46620 0.46817 0.47323 0.48916 Eigenvalues --- 0.49293 0.50369 0.51678 0.52448 0.52521 Eigenvalues --- 0.53183 0.54635 0.54864 0.56492 0.57068 Eigenvalues --- 0.60213 0.66460 1.26842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.05369609D-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= 8.50311665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 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0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00004 -0.00004 -3.06673 D80 0.07446 -0.00000 0.00000 -0.00004 -0.00004 0.07442 D81 0.08718 -0.00000 0.00000 -0.00004 -0.00004 0.08714 D82 -3.05485 -0.00000 0.00000 -0.00004 -0.00004 -3.05489 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.114963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191733 5.345743 7.723917 2 9 0 -0.335879 7.412537 1.483843 3 9 0 2.977732 10.159951 4.812899 4 8 0 2.744285 5.924449 5.047892 5 1 0 1.795652 5.745319 5.010047 6 7 0 5.130060 6.101397 1.596952 7 7 0 4.904446 8.157181 2.514134 8 7 0 4.749717 7.198063 3.451810 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118789 9.171742 15.934266 11 6 0 5.130452 7.448876 1.423893 12 6 0 4.882313 5.982325 2.886136 13 6 0 4.434282 7.540912 4.813509 14 6 0 2.940651 7.315773 5.143661 15 6 0 2.029509 8.098633 4.136098 16 6 0 1.210867 7.396429 3.246457 17 6 0 0.444861 8.101595 2.330081 18 6 0 0.410457 9.499367 2.324942 19 6 0 1.256413 10.162274 3.182616 20 6 0 2.068636 9.490682 4.049209 21 6 0 2.590311 7.835849 6.478409 22 6 0 2.218644 7.113598 7.600823 23 6 0 1.744044 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071999 6.430092 12.141090 27 6 0 0.716503 6.904110 13.393322 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737133 9.171740 12.529726 30 6 0 1.092071 8.687488 11.281697 31 6 0 0.179507 8.772719 14.884713 32 1 0 5.308378 7.923454 0.468536 33 1 0 4.790163 5.064135 3.447901 34 1 0 1.201961 6.313923 3.200297 35 1 0 -0.324863 10.004652 1.700615 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571490 4.612065 9.951379 38 1 0 1.206192 5.361707 12.008402 39 1 0 0.571467 6.216459 14.219331 40 1 0 0.605355 10.236664 12.688003 41 1 0 1.241846 9.368533 10.451438 42 1 0 4.693417 8.588157 4.956369 43 1 0 5.024713 6.919653 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042655 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784798 7 N 6.511900 5.392309 3.606610 4.008905 4.659535 8 N 5.312746 5.457305 3.710159 2.862050 3.642124 9 N 2.599548 7.608015 4.760738 4.200624 4.229331 10 N 9.348080 14.558731 11.586621 11.715598 11.607928 11 C 7.262888 5.466780 4.844532 4.599026 5.184930 12 C 5.572126 5.589406 4.979197 3.041004 3.754284 13 C 4.279985 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021460 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815612 18 C 7.040914 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885389 2.392391 2.675422 22 C 1.772339 6.635691 4.198690 2.864931 2.960275 23 C 1.692405 8.359075 6.623886 4.437163 4.346876 24 C 2.558908 8.498966 6.086600 4.896956 4.846846 25 C 3.991258 9.719096 7.085329 6.355388 6.282187 26 C 4.684125 10.794638 8.440737 7.305181 7.200302 27 C 6.061927 11.966691 9.451842 8.643948 8.531509 28 C 6.765337 12.172737 9.302935 9.132773 9.036691 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963115 31 C 8.189640 13.479578 10.544947 10.557167 10.453999 32 H 8.306541 5.757561 5.413624 5.616146 6.140752 33 H 5.011532 5.970663 5.578123 2.736006 3.445491 34 H 4.730767 2.553061 4.532745 2.438044 1.987706 35 H 8.019904 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218005 3.374497 3.640194 37 H 2.425814 9.120300 7.691588 5.209797 5.074571 38 H 4.396403 10.832831 8.828180 7.150602 7.033605 39 H 6.750837 12.823670 10.479608 9.429830 9.302231 40 H 7.147016 11.592877 8.225042 9.030033 8.974407 41 H 4.952221 9.313049 5.952542 6.581591 6.560725 42 H 4.942772 6.223692 2.331243 3.301944 4.059760 43 H 3.934878 6.711652 3.892452 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633252 12.040079 16 C 4.445003 3.841558 3.550349 5.556353 12.880225 17 C 5.146781 4.463728 4.539431 6.594198 13.657846 18 C 5.860957 4.693954 5.039347 6.832642 13.623551 19 C 5.831825 4.216089 4.589355 6.116187 12.863782 20 C 5.183930 3.489484 3.577875 5.029388 12.088884 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481378 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337190 8.379371 2.436601 5.387306 26 C 11.302864 10.504702 9.466730 3.717020 4.829369 27 C 12.620546 11.724580 10.732516 4.857054 3.506603 28 C 13.025910 11.906321 11.031453 5.057774 2.591640 29 C 12.175811 10.895316 10.119526 4.211405 3.510483 30 C 10.806827 9.575259 8.769486 2.826846 4.831882 31 C 14.429433 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248040 4.192471 3.664906 5.766897 13.117372 35 H 6.708377 5.605412 6.057639 7.738236 14.259489 36 H 6.276098 4.755605 4.183011 2.555968 9.718814 37 H 9.202064 8.887579 7.683288 3.342425 7.709905 38 H 11.150883 10.565646 9.441613 4.076595 5.628884 39 H 13.420822 12.631419 11.591412 5.821712 3.485850 40 H 12.672206 11.238952 10.569583 4.849336 3.492372 41 H 10.207561 8.825123 8.124709 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000505 43 H 3.981716 3.227254 2.077635 4.588702 11.855927 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716820 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837605 7.201414 5.657069 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749091 25 C 10.393786 9.047219 7.018452 6.159527 7.020458 26 C 11.505097 10.018640 8.138323 7.296595 8.232906 27 C 12.768983 11.340397 9.372331 8.554134 9.425872 28 C 13.030898 11.778283 9.630712 8.835299 9.574730 29 C 12.066857 10.970584 8.710254 7.928056 8.560070 30 C 10.724689 9.600483 7.370377 6.555481 7.230845 31 C 14.403405 13.185922 11.002255 10.229111 10.927471 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793458 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921920 6.570497 5.683203 6.795839 38 H 11.479892 9.854683 8.181442 7.345161 8.375069 39 H 13.639150 12.127634 10.254023 9.444009 10.360504 40 H 12.455056 11.509490 9.161627 8.420350 8.929416 41 H 10.015133 9.052800 6.731871 5.939045 6.489728 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398206 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648289 6.066000 5.453519 4.276330 23 C 6.414824 7.599949 8.195516 7.749998 6.646289 24 C 6.522308 7.602226 7.965668 7.355242 6.286820 25 C 7.824279 8.813553 9.054554 8.386439 7.395040 26 C 8.948049 9.972117 10.306058 9.706566 8.708561 27 C 10.170823 11.131175 11.372689 10.731526 9.789335 28 C 10.405969 11.265318 11.335172 10.603479 9.740467 29 C 9.463363 10.259795 10.215267 9.413781 8.590332 30 C 8.139165 8.994086 9.019268 8.233900 7.342185 31 C 11.764645 12.575357 12.582894 11.833413 11.022361 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269024 8.457559 9.132156 8.759009 7.673570 38 H 8.995098 10.087443 10.560437 10.047012 9.007830 39 H 11.054642 12.038439 12.340174 11.740855 10.788579 40 H 9.878075 10.576901 10.391084 9.527947 8.793545 41 H 7.470067 8.258133 8.169961 7.312045 6.456550 42 H 4.058592 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732441 3.020365 2.508477 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468177 5.543006 4.965629 3.756591 2.421154 30 C 5.103095 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655079 7.248936 8.694850 34 H 3.871665 4.586693 6.227141 6.565211 7.933187 35 H 6.002438 7.045572 9.117709 8.853344 9.876887 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716134 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911003 4.625114 3.405616 41 H 4.466815 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129688 5.934281 7.125804 43 H 2.781765 3.515349 5.260544 5.426781 6.739644 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507020 13.754071 13.966706 12.958658 11.631227 33 H 9.553121 10.903743 11.457988 10.760066 9.390044 34 H 8.942491 10.221631 10.597867 9.768389 8.423473 35 H 11.123498 12.141549 12.048842 10.912893 9.774444 36 H 6.254809 7.323528 7.309470 6.214286 4.917223 37 H 2.889558 4.222729 5.269766 5.304212 4.313776 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330193 9.478082 9.586085 8.564374 7.279377 43 H 7.750520 8.999317 9.356093 8.542902 7.218621 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876817 4.161834 0.000000 34 H 11.984017 5.188041 3.807685 0.000000 35 H 13.251132 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511486 5.821569 37 H 6.602003 10.716993 7.270451 6.972086 10.037493 38 H 4.578454 12.512354 9.285235 8.859427 11.408398 39 H 2.670361 14.643651 11.625358 11.037487 13.109999 40 H 2.673952 13.296042 11.386270 10.283987 11.029136 41 H 4.597553 10.875811 8.953654 7.868372 8.912695 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729774 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535480 6.329189 4.958635 4.302111 0.000000 41 H 4.103080 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503052 10.412391 8.899887 43 H 3.325794 6.093723 7.711577 9.822813 9.072596 41 42 43 41 H 0.000000 42 H 6.535909 0.000000 43 H 6.700787 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681529831 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000033 -0.000019 0.000011 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2253 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3193 1140. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000484 0.000000017 0.000000055 2 9 -0.000000756 -0.000000499 0.000000374 3 9 -0.000000690 0.000000115 -0.000000154 4 8 0.000000015 0.000000067 -0.000000034 5 1 0.000000004 -0.000000099 0.000000082 6 7 -0.000000515 0.000000379 -0.000000407 7 7 -0.000000742 0.000000325 -0.000000413 8 7 -0.000000426 0.000000346 -0.000000336 9 7 0.000000252 0.000000012 0.000000055 10 7 0.000001064 -0.000000184 0.000000298 11 6 -0.000000776 0.000000364 -0.000000449 12 6 -0.000000361 0.000000362 -0.000000364 13 6 -0.000000289 0.000000310 -0.000000322 14 6 -0.000000222 0.000000090 -0.000000120 15 6 -0.000000502 -0.000000087 -0.000000018 16 6 -0.000000507 -0.000000219 0.000000143 17 6 -0.000000744 -0.000000325 0.000000249 18 6 -0.000000964 -0.000000380 0.000000227 19 6 -0.000000978 -0.000000254 0.000000048 20 6 -0.000000748 -0.000000085 -0.000000036 21 6 -0.000000086 0.000000033 -0.000000060 22 6 0.000000181 0.000000023 -0.000000013 23 6 0.000000678 -0.000000036 0.000000108 24 6 0.000000508 -0.000000025 0.000000068 25 6 0.000000667 -0.000000061 0.000000145 26 6 0.000000940 -0.000000075 0.000000188 27 6 0.000001070 -0.000000100 0.000000223 28 6 0.000000862 -0.000000123 0.000000230 29 6 0.000000550 -0.000000116 0.000000171 30 6 0.000000466 -0.000000079 0.000000126 31 6 0.000000966 -0.000000152 0.000000273 32 1 -0.000000987 0.000000371 -0.000000466 33 1 -0.000000103 0.000000344 -0.000000329 34 1 -0.000000336 -0.000000218 0.000000161 35 1 -0.000001129 -0.000000507 0.000000319 36 1 -0.000000254 0.000000072 -0.000000091 37 1 0.000000921 -0.000000036 0.000000148 38 1 0.000001103 -0.000000049 0.000000184 39 1 0.000001286 -0.000000108 0.000000262 40 1 0.000000415 -0.000000129 0.000000172 41 1 0.000000224 -0.000000076 0.000000092 42 1 -0.000000445 0.000000368 -0.000000383 43 1 -0.000000095 0.000000426 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000012 Search for a local minimum. Step number 90 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 90 DE= -7.73D-12 DEPred=-3.11D-12 R= 2.48D+00 Trust test= 2.48D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 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 --- 0.00090 0.00325 0.00452 0.00483 0.00818 Eigenvalues --- 0.01215 0.01508 0.01541 0.01703 0.01798 Eigenvalues --- 0.01831 0.01890 0.01957 0.02036 0.02069 Eigenvalues --- 0.02076 0.02088 0.02138 0.02139 0.02147 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02254 Eigenvalues --- 0.02304 0.02335 0.02397 0.02492 0.02521 Eigenvalues --- 0.02554 0.03544 0.04315 0.04802 0.04905 Eigenvalues --- 0.05529 0.06240 0.06466 0.07283 0.07327 Eigenvalues --- 0.07751 0.08265 0.09443 0.12527 0.12749 Eigenvalues --- 0.15262 0.15645 0.15846 0.15878 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16105 Eigenvalues --- 0.16248 0.16448 0.19070 0.20953 0.22021 Eigenvalues --- 0.22572 0.22943 0.22984 0.23408 0.23680 Eigenvalues --- 0.23876 0.24351 0.24556 0.24891 0.24966 Eigenvalues --- 0.25083 0.25097 0.25458 0.25860 0.26158 Eigenvalues --- 0.27375 0.28555 0.32251 0.33815 0.34278 Eigenvalues --- 0.34372 0.34822 0.34961 0.35243 0.35341 Eigenvalues --- 0.35367 0.35392 0.35452 0.35572 0.35833 Eigenvalues --- 0.35908 0.36034 0.36416 0.36780 0.39919 Eigenvalues --- 0.40501 0.40830 0.41161 0.41910 0.42506 Eigenvalues --- 0.43725 0.43911 0.44675 0.45520 0.45825 Eigenvalues --- 0.46180 0.46616 0.46818 0.47315 0.48942 Eigenvalues --- 0.49313 0.50365 0.51668 0.52459 0.52589 Eigenvalues --- 0.53151 0.54605 0.54852 0.56488 0.57056 Eigenvalues --- 0.60210 0.66445 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.85739145D-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= 8.98012240D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 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0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09683 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19457 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06673 0.00000 0.00000 0.00004 0.00004 -3.06670 D80 0.07442 0.00000 0.00000 0.00004 0.00004 0.07446 D81 0.08714 0.00000 0.00000 0.00004 0.00004 0.08717 D82 -3.05489 0.00000 0.00000 0.00004 0.00004 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.871973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191721 5.345743 7.723916 2 9 0 -0.335870 7.412555 1.483830 3 9 0 2.977739 10.159951 4.812903 4 8 0 2.744271 5.924450 5.047890 5 1 0 1.795638 5.745324 5.010044 6 7 0 5.130056 6.101388 1.596956 7 7 0 4.904453 8.157172 2.514140 8 7 0 4.749714 7.198054 3.451814 9 7 0 1.893995 7.714960 8.751448 10 7 0 -0.118783 9.171738 15.934270 11 6 0 5.130457 7.448866 1.423899 12 6 0 4.882305 5.982316 2.886140 13 6 0 4.434277 7.540904 4.813513 14 6 0 2.940644 7.315773 5.143661 15 6 0 2.029510 8.098638 4.136095 16 6 0 1.210868 7.396438 3.246450 17 6 0 0.444869 8.101608 2.330071 18 6 0 0.410471 9.499381 2.324933 19 6 0 1.256427 10.162283 3.182612 20 6 0 2.068643 9.490687 4.049207 21 6 0 2.590305 7.835849 6.478409 22 6 0 2.218637 7.113598 7.600822 23 6 0 1.744036 5.493610 9.349322 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072041 6.430095 12.141101 27 6 0 0.716547 6.904111 13.393334 28 6 0 0.546418 8.280088 13.593530 29 6 0 0.737094 9.171735 12.529719 30 6 0 1.092032 8.687484 11.281689 31 6 0 0.179512 8.772716 14.884717 32 1 0 5.308389 7.923445 0.468543 33 1 0 4.790146 5.064126 3.447903 34 1 0 1.201958 6.313932 3.200289 35 1 0 -0.324842 10.004670 1.700602 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571478 4.612065 9.951378 38 1 0 1.206269 5.361713 12.008421 39 1 0 0.571544 6.216463 14.219350 40 1 0 0.605285 10.236656 12.687989 41 1 0 1.241775 9.368528 10.451423 42 1 0 4.693418 8.588148 4.956374 43 1 0 5.024703 6.919642 5.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042663 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444904 4.574402 0.966138 0.000000 6 N 6.836991 5.622127 5.607737 4.199074 4.784798 7 N 6.511897 5.392307 3.606613 4.008906 4.659536 8 N 5.312743 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608024 4.760737 4.200624 4.229332 10 N 9.348079 14.558745 11.586622 11.715597 11.607930 11 C 7.262885 5.466776 4.844535 4.599026 5.184931 12 C 5.572122 5.589401 4.979198 3.041003 3.754284 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021466 2.345099 3.634915 2.786263 2.485638 17 C 6.303955 1.341817 4.100811 4.172986 3.815613 18 C 7.040921 2.370511 3.635548 5.063719 4.818864 19 C 6.685602 3.603092 2.370815 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960276 23 C 1.692405 8.359087 6.623885 4.437162 4.346880 24 C 2.558908 8.498978 6.086599 4.896956 4.846849 25 C 3.991258 9.719110 7.085329 6.355388 6.282189 26 C 4.684125 10.794668 8.440734 7.305181 7.200311 27 C 6.061926 11.966720 9.451840 8.643948 8.531517 28 C 6.765336 12.172751 9.302936 9.132773 9.036692 29 C 6.312678 11.236443 8.096068 8.399488 8.331046 30 C 5.003429 9.983105 6.897046 7.016017 6.963110 31 C 8.189640 13.479593 10.544948 10.557166 10.454001 32 H 8.306540 5.757559 5.413627 5.616147 6.140754 33 H 5.011527 5.970657 5.578124 2.736005 3.445489 34 H 4.730774 2.553061 4.532745 2.438044 1.987708 35 H 8.019912 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120313 7.691588 5.209798 5.074575 38 H 4.396402 10.832874 8.828174 7.150602 7.033619 39 H 6.750837 12.823709 10.479605 9.429830 9.302242 40 H 7.147015 11.592864 8.225047 9.030033 8.974399 41 H 4.952220 9.313029 5.952548 6.581590 6.560714 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934871 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633256 12.040084 16 C 4.445000 3.841557 3.550347 5.556359 12.880234 17 C 5.146778 4.463727 4.539429 6.594206 13.657858 18 C 5.860954 4.693953 5.039345 6.832650 13.623564 19 C 5.831824 4.216090 4.589355 6.116193 12.863793 20 C 5.183930 3.489486 3.577875 5.029391 12.088890 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896393 23 C 8.481374 7.987648 6.835191 2.305284 7.769186 24 C 8.882295 8.031636 7.017597 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302854 10.504692 9.466718 3.717019 4.829369 27 C 12.620537 11.724571 10.732505 4.857053 3.506603 28 C 13.025907 11.906320 11.031450 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211407 3.510483 30 C 10.806831 9.575265 8.769492 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664903 5.766903 13.117381 35 H 6.708373 5.605410 6.057637 7.738245 14.259507 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202061 8.887576 7.683284 3.342425 7.709902 38 H 11.150866 10.565629 9.441592 4.076592 5.628885 39 H 13.420809 12.631405 11.591396 5.821711 3.485850 40 H 12.672214 11.238963 10.569594 4.849338 3.492372 41 H 10.207571 8.825137 8.124722 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588697 11.855921 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430597 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422805 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201409 5.657065 4.737060 5.834844 24 C 9.032481 7.622650 5.701278 4.792940 5.749096 25 C 10.393783 9.047215 7.018448 6.159527 7.020463 26 C 11.505088 10.018628 8.138309 7.296593 8.232915 27 C 12.768975 11.340387 9.372319 8.554132 9.425881 28 C 13.030896 11.778279 9.630708 8.835299 9.574735 29 C 12.066862 10.970588 8.710260 7.928058 8.560071 30 C 10.724695 9.600487 7.370384 6.555483 7.230845 31 C 14.403404 13.185918 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815212 2.793458 2.178474 35 H 6.030670 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921916 6.570493 5.683203 6.795844 38 H 11.479876 9.854663 8.181418 7.345157 8.375081 39 H 13.639138 12.127619 10.254006 9.444007 10.360515 40 H 12.455066 11.509498 9.161640 8.420353 8.929414 41 H 10.015145 9.052811 6.731887 5.939048 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976984 4.248976 2.985237 22 C 4.478410 5.648295 6.066006 5.453523 4.276333 23 C 6.414832 7.599959 8.195526 7.750005 6.646293 24 C 6.522316 7.602236 7.965678 7.355249 6.286824 25 C 7.824287 8.813564 9.054565 8.386448 7.395045 26 C 8.948067 9.972141 10.306082 9.706582 8.708569 27 C 10.170840 11.131199 11.372713 10.731542 9.789343 28 C 10.405978 11.265330 11.335185 10.603489 9.740472 29 C 9.463362 10.259795 10.215268 9.413783 8.590334 30 C 8.139163 8.994083 9.019267 8.233900 7.342186 31 C 11.764654 12.575369 12.582907 11.833423 11.022366 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276856 5.418236 6.333569 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863164 4.850814 3.889883 2.679489 37 H 7.269033 8.457569 9.132166 8.759016 7.673574 38 H 8.995124 10.087477 10.560470 10.047033 9.007840 39 H 11.054665 12.038471 12.340205 11.740875 10.788589 40 H 9.878068 10.576891 10.391076 9.527944 8.793545 41 H 7.470055 8.258117 8.169946 7.312036 6.456546 42 H 4.058591 5.018402 5.108665 4.175768 2.920098 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363854 33 H 4.658939 5.297144 6.655073 7.248931 8.694845 34 H 3.871667 4.586698 6.227149 6.565219 7.933196 35 H 6.002441 7.045579 9.117721 8.853356 9.876902 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716136 2.745962 2.165688 39 H 8.162107 6.879148 5.061070 4.654551 3.405393 40 H 6.947163 6.183499 5.911001 4.625114 3.405616 41 H 4.466820 3.763627 4.059787 2.664936 2.146930 42 H 2.702892 3.910492 6.129682 5.934276 7.125799 43 H 2.781764 3.515344 5.260536 5.426773 6.739636 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507012 13.754064 13.966705 12.958663 11.631232 33 H 9.553107 10.903731 11.457983 10.760068 9.390047 34 H 8.942510 10.221649 10.597875 9.768388 8.423471 35 H 11.123528 12.141578 12.048859 10.912895 9.774443 36 H 6.254806 7.323526 7.309470 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330177 9.478068 9.586081 8.564381 7.279386 43 H 7.750498 8.999297 9.356086 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876812 4.161835 0.000000 34 H 11.984025 5.188039 3.807680 0.000000 35 H 13.251149 6.130478 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602000 10.716992 7.270445 6.972095 10.037506 38 H 4.578455 12.512339 9.285214 8.859454 11.408438 39 H 2.670361 14.643640 11.625341 11.037510 13.110037 40 H 2.673952 13.296052 11.386277 10.283979 11.029126 41 H 4.597553 10.875822 8.953664 7.868359 8.912678 42 H 10.907859 4.578281 3.834523 4.521746 6.147318 43 H 10.729768 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612441 2.219633 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535486 6.329185 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106743 8.503025 10.412370 8.899903 43 H 3.325795 6.093716 7.711542 9.822786 9.072612 41 42 43 41 H 0.000000 42 H 6.535930 0.000000 43 H 6.700809 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680017006 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000032 0.000019 -0.000011 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2835 1367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1772 1272. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.28D-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 0.000000475 0.000000019 0.000000043 2 9 -0.000000762 -0.000000513 0.000000365 3 9 -0.000000696 0.000000088 -0.000000153 4 8 -0.000000046 0.000000033 -0.000000067 5 1 0.000000045 -0.000000100 0.000000101 6 7 -0.000000558 0.000000351 -0.000000405 7 7 -0.000000723 0.000000358 -0.000000406 8 7 -0.000000458 0.000000344 -0.000000398 9 7 0.000000254 -0.000000009 -0.000000010 10 7 0.000001058 -0.000000181 0.000000305 11 6 -0.000000770 0.000000369 -0.000000409 12 6 -0.000000295 0.000000348 -0.000000365 13 6 -0.000000325 0.000000315 -0.000000333 14 6 -0.000000170 0.000000146 -0.000000117 15 6 -0.000000462 -0.000000123 0.000000063 16 6 -0.000000497 -0.000000223 0.000000138 17 6 -0.000000752 -0.000000399 0.000000222 18 6 -0.000000975 -0.000000352 0.000000215 19 6 -0.000000946 -0.000000176 0.000000086 20 6 -0.000000736 -0.000000082 -0.000000041 21 6 -0.000000121 0.000000074 -0.000000100 22 6 0.000000154 0.000000023 0.000000049 23 6 0.000000696 -0.000000007 0.000000081 24 6 0.000000551 -0.000000049 0.000000120 25 6 0.000000632 -0.000000056 0.000000136 26 6 0.000000949 -0.000000080 0.000000176 27 6 0.000001031 -0.000000092 0.000000235 28 6 0.000000858 -0.000000123 0.000000232 29 6 0.000000581 -0.000000111 0.000000190 30 6 0.000000464 -0.000000079 0.000000132 31 6 0.000000982 -0.000000165 0.000000242 32 1 -0.000000995 0.000000371 -0.000000461 33 1 -0.000000100 0.000000354 -0.000000329 34 1 -0.000000341 -0.000000227 0.000000176 35 1 -0.000001152 -0.000000505 0.000000318 36 1 -0.000000254 0.000000064 -0.000000091 37 1 0.000000914 -0.000000027 0.000000142 38 1 0.000001087 -0.000000047 0.000000183 39 1 0.000001278 -0.000000106 0.000000251 40 1 0.000000426 -0.000000135 0.000000172 41 1 0.000000241 -0.000000077 0.000000104 42 1 -0.000000437 0.000000356 -0.000000393 43 1 -0.000000105 0.000000431 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 91 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 91 DE= 5.00D-12 DEPred=-2.87D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 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 --- 0.00083 0.00327 0.00454 0.00496 0.00820 Eigenvalues --- 0.01215 0.01505 0.01542 0.01703 0.01799 Eigenvalues --- 0.01831 0.01888 0.01965 0.02036 0.02069 Eigenvalues --- 0.02076 0.02087 0.02133 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02245 Eigenvalues --- 0.02306 0.02335 0.02399 0.02492 0.02521 Eigenvalues --- 0.02553 0.03545 0.04316 0.04813 0.04908 Eigenvalues --- 0.05531 0.06239 0.06471 0.07297 0.07362 Eigenvalues --- 0.07755 0.08266 0.09444 0.12556 0.12781 Eigenvalues --- 0.15301 0.15644 0.15851 0.15879 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16107 Eigenvalues --- 0.16245 0.16449 0.19084 0.20975 0.22023 Eigenvalues --- 0.22571 0.22947 0.22993 0.23411 0.23682 Eigenvalues --- 0.23874 0.24351 0.24560 0.24894 0.24964 Eigenvalues --- 0.25082 0.25099 0.25458 0.25860 0.26159 Eigenvalues --- 0.27366 0.28552 0.32255 0.33822 0.34286 Eigenvalues --- 0.34372 0.34824 0.34961 0.35243 0.35341 Eigenvalues --- 0.35367 0.35394 0.35452 0.35572 0.35832 Eigenvalues --- 0.35910 0.36038 0.36413 0.36789 0.39919 Eigenvalues --- 0.40466 0.40878 0.41178 0.41911 0.42507 Eigenvalues --- 0.43748 0.43918 0.44681 0.45521 0.45821 Eigenvalues --- 0.46174 0.46623 0.46820 0.47335 0.48921 Eigenvalues --- 0.49311 0.50373 0.51666 0.52456 0.52553 Eigenvalues --- 0.53175 0.54623 0.54889 0.56507 0.57070 Eigenvalues --- 0.60208 0.66461 1.26846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.25466114D-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= 8.34136043D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 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1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00006 -0.00006 -3.06675 D80 0.07446 -0.00000 0.00000 -0.00005 -0.00005 0.07440 D81 0.08717 -0.00000 0.00000 -0.00006 -0.00006 0.08712 D82 -3.05486 -0.00000 0.00000 -0.00006 -0.00006 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.352769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191739 5.345743 7.723919 2 9 0 -0.335881 7.412526 1.483848 3 9 0 2.977727 10.159951 4.812898 4 8 0 2.744292 5.924449 5.047893 5 1 0 1.795660 5.745316 5.010049 6 7 0 5.130061 6.101404 1.596949 7 7 0 4.904444 8.157187 2.514132 8 7 0 4.749718 7.198068 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171744 15.934264 11 6 0 5.130450 7.448882 1.423891 12 6 0 4.882317 5.982331 2.886134 13 6 0 4.434284 7.540916 4.813507 14 6 0 2.940654 7.315773 5.143662 15 6 0 2.029509 8.098630 4.136099 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444858 8.101586 2.330085 18 6 0 0.410449 9.499359 2.324945 19 6 0 1.256405 10.162268 3.182618 20 6 0 2.068631 9.490680 4.049209 21 6 0 2.590314 7.835849 6.478409 22 6 0 2.218648 7.113597 7.600824 23 6 0 1.744048 5.493610 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071975 6.430091 12.141084 27 6 0 0.716479 6.904109 13.393316 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737155 9.171743 12.529731 30 6 0 1.092093 8.687490 11.281701 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308373 7.923461 0.468533 33 1 0 4.790170 5.064141 3.447899 34 1 0 1.201964 6.313917 3.200300 35 1 0 -0.324873 10.004641 1.700619 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571496 4.612064 9.951380 38 1 0 1.206149 5.361704 12.008393 39 1 0 0.571424 6.216457 14.219320 40 1 0 0.605395 10.236668 12.688011 41 1 0 1.241886 9.368536 10.451446 42 1 0 4.693416 8.588163 4.956367 43 1 0 5.024717 6.919660 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622131 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760737 4.200624 4.229331 10 N 9.348080 14.558726 11.586619 11.715598 11.607929 11 C 7.262889 5.466780 4.844531 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021457 2.345099 3.634915 2.786263 2.485635 17 C 6.303944 1.341817 4.100811 4.172986 3.815611 18 C 7.040911 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359070 6.623886 4.437163 4.346876 24 C 2.558909 8.498962 6.086600 4.896956 4.846846 25 C 3.991258 9.719091 7.085328 6.355388 6.282187 26 C 4.684125 10.794624 8.440737 7.305181 7.200299 27 C 6.061927 11.966677 9.451842 8.643948 8.531506 28 C 6.765337 12.172732 9.302934 9.132774 9.036691 29 C 6.312679 11.236448 8.096062 8.399488 8.331053 30 C 5.003430 9.983114 6.897040 7.016018 6.963118 31 C 8.189641 13.479573 10.544946 10.557167 10.454000 32 H 8.306543 5.757562 5.413622 5.616146 6.140752 33 H 5.011535 5.970662 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019900 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120295 7.691588 5.209797 5.074571 38 H 4.396403 10.832809 8.828182 7.150603 7.033598 39 H 6.750837 12.823651 10.479609 9.429830 9.302226 40 H 7.147017 11.592887 8.225038 9.030034 8.974412 41 H 4.952221 9.313063 5.952538 6.581592 6.560732 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934882 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633250 12.040077 16 C 4.445003 3.841559 3.550350 5.556351 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657841 18 C 5.860957 4.693954 5.039347 6.832639 13.623545 19 C 5.831825 4.216090 4.589355 6.116185 12.863778 20 C 5.183930 3.489484 3.577874 5.029386 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303783 9.337191 8.379373 2.436601 5.387307 26 C 11.302870 10.504707 9.466737 3.717021 4.829369 27 C 12.620551 11.724585 10.732521 4.857054 3.506603 28 C 13.025911 11.906321 11.031454 5.057774 2.591640 29 C 12.175809 10.895313 10.119523 4.211405 3.510483 30 C 10.806824 9.575255 8.769483 2.826845 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605412 6.057639 7.738232 14.259482 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709906 38 H 11.150892 10.565656 9.441624 4.076596 5.628884 39 H 13.420829 12.631426 11.591420 5.821713 3.485850 40 H 12.672200 11.238944 10.569577 4.849335 3.492372 41 H 10.207555 8.825115 8.124701 2.459586 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588705 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586193 2.569010 3.606990 23 C 8.837606 7.201416 5.657072 4.737060 5.834837 24 C 9.032484 7.622656 5.701284 4.792940 5.749089 25 C 10.393787 9.047221 7.018454 6.159527 7.020456 26 C 11.505102 10.018647 8.138331 7.296596 8.232902 27 C 12.768988 11.340403 9.372337 8.554135 9.425868 28 C 13.030898 11.778285 9.630713 8.835299 9.574728 29 C 12.066854 10.970582 8.710250 7.928055 8.560070 30 C 10.724686 9.600480 7.370373 6.555480 7.230845 31 C 14.403405 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921923 6.570500 5.683203 6.795838 38 H 11.479901 9.854694 8.181454 7.345164 8.375063 39 H 13.639157 12.127642 10.254033 9.444010 10.360498 40 H 12.455050 11.509484 9.161619 8.420348 8.929417 41 H 10.015126 9.052793 6.731861 5.939043 6.489732 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648287 6.065998 5.453517 4.276329 23 C 6.414821 7.599944 8.195511 7.749995 6.646287 24 C 6.522305 7.602222 7.965664 7.355238 6.286818 25 C 7.824275 8.813549 9.054549 8.386435 7.395038 26 C 8.948040 9.972105 10.306047 9.706558 8.708557 27 C 10.170815 11.131164 11.372678 10.731518 9.789330 28 C 10.405966 11.265313 11.335167 10.603475 9.740464 29 C 9.463365 10.259798 10.215269 9.413781 8.590331 30 C 8.139168 8.994089 9.019271 8.233900 7.342185 31 C 11.764642 12.575353 12.582888 11.833408 11.022358 32 H 4.978373 5.210651 5.469861 5.366280 5.076745 33 H 4.276860 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269021 8.457554 9.132152 8.759006 7.673568 38 H 8.995086 10.087426 10.560421 10.047002 9.007825 39 H 11.054631 12.038424 12.340159 11.740844 10.788573 40 H 9.878080 10.576908 10.391090 9.527951 8.793546 41 H 7.470075 8.258144 8.169971 7.312051 6.456552 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363857 33 H 4.658940 5.297148 6.655082 7.248939 8.694853 34 H 3.871665 4.586692 6.227138 6.565208 7.933185 35 H 6.002438 7.045569 9.117704 8.853339 9.876881 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763624 4.059790 2.664936 2.146930 42 H 2.702893 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515351 5.260549 5.426785 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507024 13.754075 13.966706 12.958654 11.631223 33 H 9.553128 10.903750 11.457990 10.760065 9.390042 34 H 8.942483 10.221624 10.597864 9.768392 8.423477 35 H 11.123484 12.141535 12.048836 10.912895 9.774447 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330202 9.478089 9.586086 8.564368 7.279371 43 H 7.750532 8.999327 9.356096 8.542898 7.218616 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188041 3.807685 0.000000 35 H 13.251125 6.130482 7.322923 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602004 10.716995 7.270454 6.972083 10.037488 38 H 4.578454 12.512362 9.285246 8.859414 11.408378 39 H 2.670362 14.643657 11.625367 11.037476 13.109980 40 H 2.673952 13.296036 11.386266 10.283993 11.029144 41 H 4.597553 10.875804 8.953648 7.868381 8.912707 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219626 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103076 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503066 10.412401 8.899876 43 H 3.325794 6.093727 7.711596 9.822828 9.072586 41 42 43 41 H 0.000000 42 H 6.535896 0.000000 43 H 6.700773 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682122569 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000050 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1217 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3211 1007. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 Conv=0.90D-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 0.000000504 -0.000000029 0.000000008 2 9 -0.000000762 -0.000000495 0.000000370 3 9 -0.000000818 0.000000003 -0.000000266 4 8 0.000000017 0.000000004 -0.000000053 5 1 0.000000031 -0.000000060 0.000000095 6 7 -0.000000526 0.000000388 -0.000000342 7 7 -0.000000735 0.000000407 -0.000000483 8 7 -0.000000432 0.000000300 -0.000000288 9 7 0.000000213 -0.000000005 0.000000208 10 7 0.000001053 -0.000000171 0.000000334 11 6 -0.000000772 0.000000353 -0.000000449 12 6 -0.000000351 0.000000300 -0.000000448 13 6 -0.000000283 0.000000331 -0.000000312 14 6 -0.000000232 -0.000000020 -0.000000173 15 6 -0.000000492 0.000000151 -0.000000015 16 6 -0.000000551 -0.000000275 0.000000106 17 6 -0.000000772 -0.000000363 0.000000214 18 6 -0.000000903 -0.000000219 0.000000276 19 6 -0.000000860 -0.000000593 0.000000177 20 6 -0.000000726 0.000000161 -0.000000046 21 6 -0.000000068 0.000000070 -0.000000079 22 6 0.000000180 0.000000004 -0.000000052 23 6 0.000000641 0.000000075 0.000000200 24 6 0.000000496 -0.000000071 0.000000135 25 6 0.000000680 -0.000000091 0.000000113 26 6 0.000000985 -0.000000015 0.000000030 27 6 0.000001125 -0.000000358 0.000000169 28 6 0.000000893 -0.000000151 0.000000112 29 6 0.000000573 0.000000033 -0.000000048 30 6 0.000000475 -0.000000213 0.000000087 31 6 0.000000875 -0.000000033 0.000000589 32 1 -0.000000988 0.000000372 -0.000000451 33 1 -0.000000109 0.000000361 -0.000000323 34 1 -0.000000332 -0.000000248 0.000000164 35 1 -0.000001147 -0.000000516 0.000000301 36 1 -0.000000253 0.000000121 -0.000000090 37 1 0.000000926 -0.000000024 0.000000126 38 1 0.000001118 -0.000000026 0.000000216 39 1 0.000001292 -0.000000117 0.000000338 40 1 0.000000378 -0.000000086 0.000000210 41 1 0.000000195 -0.000000064 0.000000105 42 1 -0.000000443 0.000000395 -0.000000379 43 1 -0.000000098 0.000000413 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000063 Search for a local minimum. Step number 92 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 92 DE= -2.46D-11 DEPred=-6.35D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 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 --- 0.00102 0.00315 0.00450 0.00470 0.00816 Eigenvalues --- 0.01215 0.01512 0.01541 0.01700 0.01798 Eigenvalues --- 0.01831 0.01891 0.01953 0.02036 0.02068 Eigenvalues --- 0.02076 0.02087 0.02138 0.02140 0.02156 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02272 Eigenvalues --- 0.02304 0.02337 0.02396 0.02492 0.02521 Eigenvalues --- 0.02558 0.03546 0.04315 0.04770 0.04904 Eigenvalues --- 0.05526 0.06227 0.06462 0.07201 0.07309 Eigenvalues --- 0.07737 0.08264 0.09443 0.12378 0.12696 Eigenvalues --- 0.15177 0.15645 0.15843 0.15876 0.15973 Eigenvalues --- 0.15991 0.16005 0.16007 0.16028 0.16107 Eigenvalues --- 0.16250 0.16433 0.19053 0.20910 0.22018 Eigenvalues --- 0.22571 0.22928 0.22952 0.23409 0.23680 Eigenvalues --- 0.23873 0.24349 0.24560 0.24890 0.24972 Eigenvalues --- 0.25085 0.25098 0.25471 0.25859 0.26159 Eigenvalues --- 0.27377 0.28549 0.32246 0.33818 0.34268 Eigenvalues --- 0.34372 0.34817 0.34960 0.35242 0.35345 Eigenvalues --- 0.35365 0.35384 0.35454 0.35572 0.35827 Eigenvalues --- 0.35910 0.36039 0.36405 0.36779 0.39902 Eigenvalues --- 0.40467 0.40678 0.41271 0.41878 0.42502 Eigenvalues --- 0.43667 0.43953 0.44670 0.45524 0.45864 Eigenvalues --- 0.46201 0.46605 0.46817 0.47280 0.48965 Eigenvalues --- 0.49341 0.50351 0.51682 0.52455 0.52541 Eigenvalues --- 0.53061 0.54563 0.54794 0.56517 0.57053 Eigenvalues --- 0.60207 0.66444 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.80381815D-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: 0.24861 0.75139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002794 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 -0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 -0.00000 0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 0.00000 2.52897 R14 2.53657 -0.00000 -0.00000 0.00000 -0.00000 2.53657 R15 2.19547 0.00000 -0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 -0.00000 0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 -0.00000 0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R26 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 -0.00000 0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 -0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 1.78452 A5 1.91569 -0.00000 -0.00000 0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 0.00000 2.25715 A8 1.95903 0.00000 -0.00000 0.00000 -0.00000 1.95903 A9 2.01206 0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 -0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 -0.00000 0.00000 -0.00000 1.91099 A18 1.91997 0.00000 -0.00000 0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 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0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 -0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D63 -3.10933 0.00000 -0.00000 0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 -0.00000 0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 -0.00000 0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 -0.00000 0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 -0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 -0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 -0.00000 0.00000 -0.04731 D71 0.08385 0.00000 -0.00000 0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 -0.00000 0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 -0.00000 0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 -0.00000 -0.00000 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D95 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.502342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191727 5.345743 7.723916 2 9 0 -0.335875 7.412549 1.483837 3 9 0 2.977738 10.159951 4.812901 4 8 0 2.744277 5.924450 5.047891 5 1 0 1.795644 5.745322 5.010046 6 7 0 5.130058 6.101391 1.596954 7 7 0 4.904450 8.157175 2.514137 8 7 0 4.749716 7.198057 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118786 9.171740 15.934268 11 6 0 5.130454 7.448869 1.423896 12 6 0 4.882309 5.982319 2.886138 13 6 0 4.434280 7.540907 4.813511 14 6 0 2.940648 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136097 16 6 0 1.210867 7.396435 3.246454 17 6 0 0.444865 8.101604 2.330076 18 6 0 0.410465 9.499376 2.324938 19 6 0 1.256422 10.162279 3.182614 20 6 0 2.068641 9.490685 4.049208 21 6 0 2.590308 7.835849 6.478409 22 6 0 2.218640 7.113598 7.600823 23 6 0 1.744039 5.493610 9.349323 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072025 6.430094 12.141096 27 6 0 0.716530 6.904111 13.393329 28 6 0 0.546416 8.280089 13.593528 29 6 0 0.737108 9.171737 12.529722 30 6 0 1.092046 8.687485 11.281691 31 6 0 0.179509 8.772717 14.884715 32 1 0 5.308384 7.923448 0.468539 33 1 0 4.790154 5.064130 3.447902 34 1 0 1.201958 6.313929 3.200293 35 1 0 -0.324851 10.004663 1.700609 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571483 4.612065 9.951378 38 1 0 1.206240 5.361711 12.008413 39 1 0 0.571514 6.216462 14.219343 40 1 0 0.605311 10.236659 12.687994 41 1 0 1.241802 9.368530 10.451428 42 1 0 4.693418 8.588151 4.956372 43 1 0 5.024707 6.919646 5.492262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042659 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771577 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622130 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606611 4.008905 4.659535 8 N 5.312744 5.457304 3.710159 2.862050 3.642125 9 N 2.599549 7.608019 4.760738 4.200624 4.229331 10 N 9.348079 14.558737 11.586622 11.715598 11.607929 11 C 7.262886 5.466779 4.844534 4.599026 5.184930 12 C 5.572123 5.589405 4.979198 3.041004 3.754284 13 C 4.279982 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021463 2.345099 3.634915 2.786263 2.485637 17 C 6.303951 1.341817 4.100811 4.172986 3.815613 18 C 7.040918 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804092 2.885389 2.392391 2.675422 22 C 1.772339 6.635694 4.198691 2.864931 2.960275 23 C 1.692405 8.359081 6.623886 4.437163 4.346878 24 C 2.558908 8.498972 6.086600 4.896956 4.846847 25 C 3.991258 9.719103 7.085329 6.355388 6.282188 26 C 4.684125 10.794655 8.440736 7.305181 7.200307 27 C 6.061927 11.966707 9.451841 8.643948 8.531513 28 C 6.765336 12.172744 9.302936 9.132773 9.036691 29 C 6.312678 11.236441 8.096067 8.399488 8.331047 30 C 5.003429 9.983105 6.897045 7.016018 6.963111 31 C 8.189640 13.479585 10.544948 10.557167 10.454000 32 H 8.306540 5.757560 5.413625 5.616146 6.140753 33 H 5.011529 5.970662 5.578124 2.736006 3.445491 34 H 4.730771 2.553061 4.532745 2.438044 1.987707 35 H 8.019908 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120306 7.691589 5.209798 5.074573 38 H 4.396402 10.832856 8.828177 7.150602 7.033613 39 H 6.750837 12.823692 10.479607 9.429830 9.302237 40 H 7.147016 11.592867 8.225046 9.030033 8.974402 41 H 4.952220 9.313035 5.952546 6.581590 6.560718 42 H 4.942770 6.223691 2.331244 3.301944 4.059760 43 H 3.934874 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573566 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633254 12.040082 16 C 4.445002 3.841558 3.550349 5.556356 12.880229 17 C 5.146780 4.463728 4.539430 6.594202 13.657852 18 C 5.860957 4.693953 5.039346 6.832645 13.623557 19 C 5.831825 4.216089 4.589355 6.116190 12.863788 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772282 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896394 23 C 8.481376 7.987649 6.835193 2.305284 7.769187 24 C 8.882296 8.031638 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302859 10.504696 9.466723 3.717019 4.829369 27 C 12.620541 11.724575 10.732509 4.857053 3.506603 28 C 13.025908 11.906321 11.031452 5.057775 2.591640 29 C 12.175814 10.895320 10.119530 4.211406 3.510483 30 C 10.806829 9.575263 8.769490 2.826847 4.831882 31 C 14.429432 13.256514 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598653 14.031375 34 H 4.248039 4.192471 3.664905 5.766899 13.117376 35 H 6.708376 5.605411 6.057638 7.738240 14.259497 36 H 6.276099 4.755606 4.183011 2.555968 9.718815 37 H 9.202062 8.887577 7.683286 3.342425 7.709903 38 H 11.150873 10.565636 9.441601 4.076593 5.628885 39 H 13.420814 12.631411 11.591403 5.821712 3.485850 40 H 12.672211 11.238959 10.569591 4.849337 3.492372 41 H 10.207568 8.825132 8.124718 2.459590 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000504 43 H 3.981716 3.227254 2.077635 4.588700 11.855924 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201411 5.657067 4.737060 5.834842 24 C 9.032482 7.622652 5.701280 4.792940 5.749093 25 C 10.393784 9.047217 7.018450 6.159527 7.020460 26 C 11.505092 10.018633 8.138315 7.296594 8.232911 27 C 12.768979 11.340391 9.372324 8.554133 9.425877 28 C 13.030897 11.778281 9.630710 8.835299 9.574732 29 C 12.066861 10.970587 8.710258 7.928057 8.560069 30 C 10.724693 9.600486 7.370382 6.555482 7.230844 31 C 14.403405 13.185920 11.002254 10.229111 10.927474 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708590 3.815213 2.793458 2.178474 35 H 6.030673 6.685750 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683203 6.795842 38 H 11.479882 9.854671 8.181428 7.345159 8.375076 39 H 13.639143 12.127625 10.254013 9.444008 10.360511 40 H 12.455063 11.509495 9.161635 8.420352 8.929414 41 H 10.015141 9.052807 6.731882 5.939047 6.489724 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985236 22 C 4.478407 5.648292 6.066003 5.453521 4.276331 23 C 6.414828 7.599954 8.195521 7.750002 6.646291 24 C 6.522312 7.602231 7.965673 7.355245 6.286822 25 C 7.824283 8.813559 9.054559 8.386443 7.395043 26 C 8.948059 9.972130 10.306072 9.706575 8.708565 27 C 10.170832 11.131188 11.372702 10.731535 9.789339 28 C 10.405974 11.265324 11.335178 10.603484 9.740470 29 C 9.463361 10.259793 10.215266 9.413781 8.590333 30 C 8.139163 8.994082 9.019266 8.233898 7.342185 31 C 11.764649 12.575363 12.582900 11.833418 11.022364 32 H 4.978373 5.210650 5.469860 5.366280 5.076747 33 H 4.276859 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269028 8.457564 9.132161 8.759013 7.673573 38 H 8.995113 10.087463 10.560456 10.047025 9.007836 39 H 11.054655 12.038457 12.340191 11.740866 10.788585 40 H 9.878069 10.576893 10.391077 9.527944 8.793544 41 H 7.470058 8.258121 8.169950 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543006 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658940 5.297146 6.655075 7.248933 8.694847 34 H 3.871666 4.586695 6.227145 6.565215 7.933191 35 H 6.002440 7.045575 9.117715 8.853350 9.876894 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939564 38 H 6.214335 4.849837 2.716135 2.745962 2.165688 39 H 8.162108 6.879148 5.061069 4.654552 3.405393 40 H 6.947161 6.183498 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129685 5.934278 7.125801 43 H 2.781764 3.515346 5.260540 5.426777 6.739640 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507015 13.754067 13.966705 12.958662 11.631230 33 H 9.553113 10.903736 11.457985 10.760068 9.390046 34 H 8.942502 10.221640 10.597870 9.768387 8.423470 35 H 11.123515 12.141565 12.048850 10.912892 9.774441 36 H 6.254807 7.323527 7.309470 6.214288 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313774 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330184 9.478074 9.586084 8.564379 7.279383 43 H 7.750507 8.999306 9.356090 8.542907 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984021 5.188040 3.807684 0.000000 35 H 13.251140 6.130481 7.322922 4.266348 0.000000 36 H 8.625419 6.780936 5.437746 4.511486 5.821569 37 H 6.602002 10.716992 7.270448 6.972090 10.037499 38 H 4.578455 12.512345 9.285222 8.859442 11.408421 39 H 2.670362 14.643645 11.625348 11.037500 13.110020 40 H 2.673952 13.296049 11.386275 10.283981 11.029127 41 H 4.597553 10.875818 8.953660 7.868363 8.912682 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729771 5.130875 2.770805 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612444 2.219632 0.000000 39 H 8.326379 4.667927 2.453912 0.000000 40 H 6.535484 6.329187 4.958635 4.302111 0.000000 41 H 4.103085 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106746 8.503036 10.412379 8.899897 43 H 3.325795 6.093719 7.711556 9.822797 9.072607 41 42 43 41 H 0.000000 42 H 6.535923 0.000000 43 H 6.700801 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680508899 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000038 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. 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 1123. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2490 1705. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000472 0.000000022 0.000000065 2 9 -0.000000734 -0.000000486 0.000000397 3 9 -0.000000612 0.000000172 -0.000000085 4 8 0.000000017 0.000000092 -0.000000041 5 1 -0.000000015 -0.000000118 0.000000085 6 7 -0.000000527 0.000000367 -0.000000441 7 7 -0.000000738 0.000000300 -0.000000374 8 7 -0.000000439 0.000000375 -0.000000380 9 7 0.000000258 0.000000021 -0.000000005 10 7 0.000001072 -0.000000198 0.000000261 11 6 -0.000000776 0.000000366 -0.000000435 12 6 -0.000000339 0.000000388 -0.000000325 13 6 -0.000000305 0.000000297 -0.000000350 14 6 -0.000000185 0.000000144 -0.000000136 15 6 -0.000000493 -0.000000229 0.000000020 16 6 -0.000000511 -0.000000191 0.000000125 17 6 -0.000000723 -0.000000307 0.000000257 18 6 -0.000000977 -0.000000423 0.000000231 19 6 -0.000001051 -0.000000176 -0.000000029 20 6 -0.000000788 -0.000000145 -0.000000066 21 6 -0.000000100 0.000000038 -0.000000081 22 6 0.000000162 0.000000015 0.000000054 23 6 0.000000697 -0.000000066 0.000000077 24 6 0.000000539 -0.000000022 0.000000039 25 6 0.000000646 -0.000000053 0.000000157 26 6 0.000000928 -0.000000088 0.000000228 27 6 0.000001040 -0.000000066 0.000000232 28 6 0.000000865 -0.000000142 0.000000220 29 6 0.000000566 -0.000000128 0.000000211 30 6 0.000000467 -0.000000047 0.000000132 31 6 0.000000967 -0.000000149 0.000000280 32 1 -0.000000990 0.000000372 -0.000000470 33 1 -0.000000100 0.000000333 -0.000000328 34 1 -0.000000335 -0.000000210 0.000000169 35 1 -0.000001116 -0.000000513 0.000000340 36 1 -0.000000256 0.000000073 -0.000000089 37 1 0.000000916 -0.000000037 0.000000152 38 1 0.000001087 -0.000000058 0.000000176 39 1 0.000001272 -0.000000103 0.000000247 40 1 0.000000431 -0.000000133 0.000000174 41 1 0.000000245 -0.000000075 0.000000094 42 1 -0.000000444 0.000000361 -0.000000384 43 1 -0.000000095 0.000000427 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000025 Search for a local minimum. Step number 93 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 93 DE= -1.36D-11 DEPred=-2.50D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 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 --- 0.00081 0.00324 0.00455 0.00501 0.00826 Eigenvalues --- 0.01213 0.01501 0.01542 0.01702 0.01799 Eigenvalues --- 0.01832 0.01881 0.01977 0.02037 0.02068 Eigenvalues --- 0.02076 0.02079 0.02125 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02239 Eigenvalues --- 0.02306 0.02335 0.02401 0.02493 0.02521 Eigenvalues --- 0.02555 0.03541 0.04320 0.04816 0.04909 Eigenvalues --- 0.05533 0.06238 0.06482 0.07298 0.07384 Eigenvalues --- 0.07758 0.08268 0.09444 0.12571 0.12791 Eigenvalues --- 0.15317 0.15642 0.15861 0.15883 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16027 0.16109 Eigenvalues --- 0.16238 0.16435 0.19086 0.21003 0.22023 Eigenvalues --- 0.22560 0.22956 0.22989 0.23418 0.23683 Eigenvalues --- 0.23876 0.24351 0.24568 0.24899 0.24966 Eigenvalues --- 0.25081 0.25102 0.25461 0.25859 0.26166 Eigenvalues --- 0.27363 0.28538 0.32240 0.33827 0.34294 Eigenvalues --- 0.34367 0.34826 0.34963 0.35242 0.35340 Eigenvalues --- 0.35367 0.35394 0.35450 0.35573 0.35839 Eigenvalues --- 0.35910 0.36040 0.36416 0.36807 0.39906 Eigenvalues --- 0.40457 0.40852 0.41259 0.41915 0.42509 Eigenvalues --- 0.43774 0.43919 0.44696 0.45516 0.45795 Eigenvalues --- 0.46139 0.46624 0.46822 0.47361 0.48877 Eigenvalues --- 0.49325 0.50402 0.51668 0.52444 0.52482 Eigenvalues --- 0.53161 0.54614 0.54929 0.56550 0.57088 Eigenvalues --- 0.60210 0.66480 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.07537829D-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: 0.71353 0.28647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000798 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 3.34924 0.00000 -0.00000 0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 -0.00000 0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 -0.00000 0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 -0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 -0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 0.00000 0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 -0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04350 0.00000 -0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R39 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 -0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 -0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 -0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 -0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 -0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 0.00000 1.89941 A3 1.78670 -0.00000 -0.00000 0.00000 -0.00000 1.78670 A4 1.78452 0.00000 -0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 -0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 -0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 -0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 -0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 -0.00000 0.00000 2.14140 A15 1.95959 0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 -0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 -0.00000 0.00000 1.83798 A22 1.94824 -0.00000 -0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 0.00000 1.95132 A26 1.84159 -0.00000 -0.00000 0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 -0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 0.00000 2.13376 A32 2.06604 -0.00000 -0.00000 0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 -0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 -0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 -0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 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-3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 -0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 -0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 -0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 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0.00000 0.00000 -0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D104 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.158875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191730 5.345743 7.723917 2 9 0 -0.335877 7.412543 1.483840 3 9 0 2.977734 10.159951 4.812900 4 8 0 2.744281 5.924449 5.047891 5 1 0 1.795648 5.745320 5.010046 6 7 0 5.130059 6.101395 1.596952 7 7 0 4.904448 8.157179 2.514136 8 7 0 4.749717 7.198060 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118787 9.171742 15.934267 11 6 0 5.130453 7.448873 1.423895 12 6 0 4.882311 5.982323 2.886137 13 6 0 4.434281 7.540909 4.813510 14 6 0 2.940650 7.315773 5.143661 15 6 0 2.029510 8.098634 4.136097 16 6 0 1.210867 7.396432 3.246455 17 6 0 0.444863 8.101599 2.330079 18 6 0 0.410460 9.499371 2.324940 19 6 0 1.256417 10.162276 3.182616 20 6 0 2.068638 9.490684 4.049209 21 6 0 2.590310 7.835848 6.478409 22 6 0 2.218642 7.113597 7.600823 23 6 0 1.744042 5.493610 9.349323 24 6 0 1.636487 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072011 6.430093 12.141093 27 6 0 0.716515 6.904110 13.393325 28 6 0 0.546416 8.280090 13.593528 29 6 0 0.737122 9.171739 12.529724 30 6 0 1.092060 8.687487 11.281694 31 6 0 0.179508 8.772719 14.884714 32 1 0 5.308381 7.923452 0.468538 33 1 0 4.790158 5.064133 3.447901 34 1 0 1.201960 6.313925 3.200295 35 1 0 -0.324858 10.004657 1.700612 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571487 4.612065 9.951379 38 1 0 1.206214 5.361709 12.008408 39 1 0 0.571489 6.216460 14.219336 40 1 0 0.605335 10.236662 12.687998 41 1 0 1.241826 9.368531 10.451433 42 1 0 4.693418 8.588154 4.956371 43 1 0 5.024710 6.919650 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042657 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771577 4.444903 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784798 7 N 6.511899 5.392309 3.606611 4.008905 4.659535 8 N 5.312746 5.457304 3.710159 2.862050 3.642125 9 N 2.599548 7.608017 4.760738 4.200624 4.229331 10 N 9.348080 14.558734 11.586621 11.715598 11.607929 11 C 7.262887 5.466779 4.844533 4.599026 5.184930 12 C 5.572125 5.589405 4.979197 3.041004 3.754284 13 C 4.279984 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525171 3.619426 2.367745 2.463604 2.521223 16 C 5.021462 2.345099 3.634915 2.786263 2.485637 17 C 6.303950 1.341817 4.100811 4.172986 3.815612 18 C 7.040916 2.370511 3.635548 5.063719 4.818863 19 C 6.685598 3.603092 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804091 2.885389 2.392391 2.675422 22 C 1.772339 6.635693 4.198691 2.864931 2.960275 23 C 1.692405 8.359078 6.623886 4.437163 4.346877 24 C 2.558908 8.498969 6.086600 4.896956 4.846847 25 C 3.991258 9.719100 7.085329 6.355388 6.282188 26 C 4.684125 10.794647 8.440736 7.305181 7.200305 27 C 6.061927 11.966699 9.451841 8.643948 8.531512 28 C 6.765337 12.172741 9.302935 9.132774 9.036691 29 C 6.312679 11.236443 8.096066 8.399488 8.331049 30 C 5.003429 9.983107 6.897044 7.016018 6.963113 31 C 8.189641 13.479582 10.544947 10.557167 10.454000 32 H 8.306541 5.757561 5.413624 5.616146 6.140753 33 H 5.011532 5.970662 5.578124 2.736006 3.445490 34 H 4.730770 2.553061 4.532745 2.438044 1.987707 35 H 8.019906 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218005 3.374497 3.640194 37 H 2.425814 9.120303 7.691589 5.209798 5.074573 38 H 4.396403 10.832843 8.828178 7.150603 7.033609 39 H 6.750837 12.823681 10.479608 9.429830 9.302234 40 H 7.147016 11.592873 8.225043 9.030033 8.974405 41 H 4.952221 9.313043 5.952543 6.581591 6.560722 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934876 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333076 13 C 3.592012 2.426513 1.439191 4.689423 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633253 12.040080 16 C 4.445002 3.841558 3.550349 5.556354 12.880228 17 C 5.146781 4.463728 4.539431 6.594200 13.657849 18 C 5.860957 4.693954 5.039347 6.832643 13.623554 19 C 5.831825 4.216090 4.589355 6.116189 12.863784 20 C 5.183931 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772282 2.380372 9.926584 22 C 6.748879 5.846110 4.860841 1.338271 8.896394 23 C 8.481377 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379371 2.436601 5.387307 26 C 11.302862 10.504699 9.466727 3.717020 4.829369 27 C 12.620544 11.724578 10.732513 4.857053 3.506603 28 C 13.025909 11.906321 11.031453 5.057774 2.591640 29 C 12.175812 10.895318 10.119528 4.211406 3.510483 30 C 10.806828 9.575260 8.769488 2.826846 4.831882 31 C 14.429433 13.256514 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248039 4.192471 3.664905 5.766898 13.117375 35 H 6.708376 5.605412 6.057639 7.738238 14.259493 36 H 6.276098 4.755605 4.183011 2.555967 9.718815 37 H 9.202064 8.887579 7.683288 3.342425 7.709904 38 H 11.150879 10.565642 9.441608 4.076594 5.628885 39 H 13.420819 12.631415 11.591408 5.821712 3.485850 40 H 12.672208 11.238955 10.569586 4.849336 3.492373 41 H 10.207564 8.825127 8.124713 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000504 43 H 3.981716 3.227254 2.077635 4.588701 11.855926 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569011 3.606992 23 C 8.837604 7.201413 5.657068 4.737060 5.834840 24 C 9.032482 7.622653 5.701281 4.792940 5.749092 25 C 10.393785 9.047218 7.018451 6.159527 7.020459 26 C 11.505095 10.018637 8.138320 7.296595 8.232909 27 C 12.768981 11.340395 9.372328 8.554134 9.425875 28 C 13.030897 11.778282 9.630711 8.835299 9.574731 29 C 12.066859 10.970585 8.710256 7.928056 8.560069 30 C 10.724691 9.600484 7.370379 6.555481 7.230844 31 C 14.403405 13.185921 11.002254 10.229111 10.927472 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458336 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905597 2.193081 2.667391 37 H 9.666008 7.921920 6.570496 5.683203 6.795841 38 H 11.479888 9.854678 8.181436 7.345160 8.375073 39 H 13.639147 12.127630 10.254019 9.444009 10.360507 40 H 12.455059 11.509492 9.161631 8.420351 8.929415 41 H 10.015136 9.052803 6.731876 5.939046 6.489726 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976983 4.248975 2.985236 22 C 4.478406 5.648291 6.066002 5.453520 4.276331 23 C 6.414826 7.599951 8.195518 7.750000 6.646290 24 C 6.522311 7.602229 7.965670 7.355243 6.286821 25 C 7.824281 8.813556 9.054556 8.386441 7.395041 26 C 8.948054 9.972123 10.306065 9.706570 8.708563 27 C 10.170828 11.131182 11.372695 10.731530 9.789337 28 C 10.405972 11.265321 11.335175 10.603481 9.740468 29 C 9.463362 10.259794 10.215266 9.413781 8.590332 30 C 8.139164 8.994084 9.019267 8.233899 7.342185 31 C 11.764648 12.575360 12.582897 11.833415 11.022362 32 H 4.978373 5.210651 5.469861 5.366280 5.076747 33 H 4.276859 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269027 8.457562 9.132159 8.759011 7.673572 38 H 8.995106 10.087453 10.560446 10.047018 9.007833 39 H 11.054649 12.038448 12.340182 11.740860 10.788582 40 H 9.878072 10.576897 10.391080 9.527945 8.793544 41 H 7.470063 8.258127 8.169956 7.312041 6.456548 42 H 4.058592 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421194 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655078 7.248935 8.694849 34 H 3.871666 4.586694 6.227144 6.565213 7.933190 35 H 6.002439 7.045574 9.117712 8.853346 9.876890 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061070 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910494 6.129686 5.934280 7.125802 43 H 2.781764 3.515348 5.260542 5.426779 6.739642 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507018 13.754069 13.966705 12.958659 11.631228 33 H 9.553118 10.903740 11.457987 10.760067 9.390045 34 H 8.942497 10.221636 10.597869 9.768389 8.423472 35 H 11.123506 12.141556 12.048846 10.912892 9.774442 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330189 9.478078 9.586084 8.564376 7.279379 43 H 7.750514 8.999312 9.356091 8.542904 7.218624 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876816 4.161835 0.000000 34 H 11.984020 5.188040 3.807684 0.000000 35 H 13.251136 6.130481 7.322922 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511487 5.821569 37 H 6.602003 10.716993 7.270450 6.972089 10.037496 38 H 4.578455 12.512350 9.285230 8.859435 11.408409 39 H 2.670362 14.643648 11.625354 11.037494 13.110009 40 H 2.673952 13.296044 11.386272 10.283985 11.029131 41 H 4.597553 10.875814 8.953657 7.868368 8.912689 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729773 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612446 2.219630 0.000000 39 H 8.326380 4.667927 2.453911 0.000000 40 H 6.535481 6.329188 4.958635 4.302111 0.000000 41 H 4.103082 4.794028 4.298844 4.958024 2.482135 42 H 2.680802 7.106747 8.503045 10.412385 8.899891 43 H 3.325795 6.093721 7.711567 9.822806 9.072601 41 42 43 41 H 0.000000 42 H 6.535915 0.000000 43 H 6.700793 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680588444 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2929 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2490 1705. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000471 0.000000041 0.000000046 2 9 -0.000000780 -0.000000529 0.000000342 3 9 -0.000000736 0.000000068 -0.000000183 4 8 -0.000000038 0.000000043 -0.000000056 5 1 0.000000048 -0.000000087 0.000000090 6 7 -0.000000542 0.000000354 -0.000000391 7 7 -0.000000722 0.000000365 -0.000000410 8 7 -0.000000444 0.000000331 -0.000000385 9 7 0.000000254 -0.000000052 0.000000022 10 7 0.000001058 -0.000000179 0.000000310 11 6 -0.000000778 0.000000368 -0.000000421 12 6 -0.000000323 0.000000341 -0.000000359 13 6 -0.000000288 0.000000331 -0.000000313 14 6 -0.000000240 0.000000066 -0.000000058 15 6 -0.000000458 -0.000000046 0.000000026 16 6 -0.000000491 -0.000000234 0.000000152 17 6 -0.000000769 -0.000000422 0.000000236 18 6 -0.000001006 -0.000000413 0.000000163 19 6 -0.000000891 -0.000000066 0.000000149 20 6 -0.000000683 -0.000000121 0.000000003 21 6 -0.000000121 0.000000057 -0.000000019 22 6 0.000000192 0.000000055 -0.000000040 23 6 0.000000695 -0.000000006 0.000000090 24 6 0.000000535 0.000000001 0.000000086 25 6 0.000000646 -0.000000061 0.000000141 26 6 0.000000948 -0.000000058 0.000000184 27 6 0.000001048 -0.000000053 0.000000237 28 6 0.000000860 -0.000000115 0.000000229 29 6 0.000000558 -0.000000143 0.000000209 30 6 0.000000452 -0.000000083 0.000000153 31 6 0.000000997 -0.000000190 0.000000178 32 1 -0.000000991 0.000000374 -0.000000467 33 1 -0.000000101 0.000000360 -0.000000338 34 1 -0.000000338 -0.000000233 0.000000166 35 1 -0.000001169 -0.000000480 0.000000291 36 1 -0.000000252 0.000000035 -0.000000097 37 1 0.000000917 -0.000000028 0.000000143 38 1 0.000001099 -0.000000049 0.000000184 39 1 0.000001287 -0.000000101 0.000000247 40 1 0.000000420 -0.000000151 0.000000168 41 1 0.000000229 -0.000000081 0.000000103 42 1 -0.000000444 0.000000358 -0.000000395 43 1 -0.000000106 0.000000436 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000439 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 0.000000019 Search for a local minimum. Step number 94 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 94 DE= 3.96D-11 DEPred=-3.16D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 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 --- 0.00088 0.00328 0.00453 0.00485 0.00813 Eigenvalues --- 0.01214 0.01509 0.01542 0.01703 0.01799 Eigenvalues --- 0.01831 0.01893 0.01951 0.02035 0.02068 Eigenvalues --- 0.02076 0.02090 0.02138 0.02140 0.02149 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02259 Eigenvalues --- 0.02306 0.02336 0.02399 0.02492 0.02521 Eigenvalues --- 0.02552 0.03550 0.04332 0.04807 0.04907 Eigenvalues --- 0.05530 0.06252 0.06459 0.07295 0.07335 Eigenvalues --- 0.07746 0.08260 0.09436 0.12536 0.12766 Eigenvalues --- 0.15265 0.15642 0.15837 0.15876 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16107 Eigenvalues --- 0.16252 0.16460 0.19076 0.20974 0.22019 Eigenvalues --- 0.22577 0.22944 0.22974 0.23414 0.23681 Eigenvalues --- 0.23870 0.24350 0.24569 0.24889 0.24966 Eigenvalues --- 0.25084 0.25103 0.25469 0.25860 0.26159 Eigenvalues --- 0.27358 0.28562 0.32256 0.33832 0.34273 Eigenvalues --- 0.34367 0.34829 0.34961 0.35244 0.35341 Eigenvalues --- 0.35367 0.35394 0.35453 0.35573 0.35831 Eigenvalues --- 0.35911 0.36047 0.36411 0.36799 0.39900 Eigenvalues --- 0.40528 0.40923 0.41175 0.41936 0.42511 Eigenvalues --- 0.43797 0.43934 0.44656 0.45517 0.45790 Eigenvalues --- 0.46178 0.46625 0.46818 0.47350 0.48946 Eigenvalues --- 0.49336 0.50378 0.51654 0.52439 0.52578 Eigenvalues --- 0.53149 0.54653 0.54877 0.56500 0.57035 Eigenvalues --- 0.60195 0.66432 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.30941636D-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= 8.79776073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001040 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 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0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06672 0.00000 0.00000 0.00002 0.00002 -3.06671 D80 0.07443 0.00000 0.00000 0.00002 0.00002 0.07445 D81 0.08715 0.00000 0.00000 0.00002 0.00002 0.08716 D82 -3.05488 0.00000 0.00000 0.00002 0.00002 -3.05487 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.379547D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191725 5.345743 7.723916 2 9 0 -0.335874 7.412550 1.483835 3 9 0 2.977738 10.159951 4.812902 4 8 0 2.744275 5.924450 5.047891 5 1 0 1.795642 5.745323 5.010045 6 7 0 5.130057 6.101390 1.596955 7 7 0 4.904451 8.157174 2.514138 8 7 0 4.749715 7.198056 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118785 9.171739 15.934268 11 6 0 5.130455 7.448868 1.423897 12 6 0 4.882307 5.982319 2.886139 13 6 0 4.434279 7.540906 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029510 8.098636 4.136096 16 6 0 1.210867 7.396436 3.246453 17 6 0 0.444866 8.101605 2.330075 18 6 0 0.410467 9.499377 2.324936 19 6 0 1.256424 10.162280 3.182614 20 6 0 2.068641 9.490686 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218639 7.113598 7.600823 23 6 0 1.744038 5.493610 9.349322 24 6 0 1.636486 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072029 6.430094 12.141097 27 6 0 0.716534 6.904111 13.393330 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737105 9.171737 12.529721 30 6 0 1.092043 8.687485 11.281691 31 6 0 0.179510 8.772716 14.884716 32 1 0 5.308385 7.923447 0.468540 33 1 0 4.790152 5.064129 3.447903 34 1 0 1.201958 6.313930 3.200292 35 1 0 -0.324849 10.004665 1.700607 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571482 4.612065 9.951378 38 1 0 1.206247 5.361712 12.008415 39 1 0 0.571522 6.216462 14.219344 40 1 0 0.605305 10.236658 12.687993 41 1 0 1.241795 9.368529 10.451427 42 1 0 4.693418 8.588151 4.956372 43 1 0 5.024706 6.919645 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042660 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622129 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606612 4.008905 4.659535 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608021 4.760737 4.200624 4.229332 10 N 9.348079 14.558740 11.586622 11.715597 11.607929 11 C 7.262886 5.466778 4.844534 4.599026 5.184930 12 C 5.572123 5.589404 4.979198 3.041003 3.754284 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021464 2.345099 3.634915 2.786263 2.485637 17 C 6.303952 1.341817 4.100812 4.172986 3.815612 18 C 7.040919 2.370511 3.635548 5.063719 4.818863 19 C 6.685600 3.603093 2.370816 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635695 4.198690 2.864931 2.960276 23 C 1.692405 8.359082 6.623885 4.437162 4.346879 24 C 2.558908 8.498974 6.086599 4.896956 4.846848 25 C 3.991258 9.719105 7.085329 6.355388 6.282188 26 C 4.684125 10.794659 8.440735 7.305180 7.200308 27 C 6.061926 11.966710 9.451840 8.643948 8.531515 28 C 6.765336 12.172746 9.302936 9.132773 9.036692 29 C 6.312678 11.236442 8.096067 8.399488 8.331047 30 C 5.003429 9.983105 6.897045 7.016018 6.963111 31 C 8.189640 13.479587 10.544948 10.557167 10.454000 32 H 8.306540 5.757560 5.413626 5.616147 6.140753 33 H 5.011529 5.970660 5.578124 2.736005 3.445490 34 H 4.730771 2.553061 4.532745 2.438044 1.987707 35 H 8.019909 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120308 7.691588 5.209797 5.074574 38 H 4.396402 10.832861 8.828176 7.150602 7.033614 39 H 6.750837 12.823697 10.479606 9.429830 9.302239 40 H 7.147016 11.592867 8.225046 9.030033 8.974402 41 H 4.952220 9.313034 5.952546 6.581590 6.560717 42 H 4.942769 6.223691 2.331244 3.301944 4.059760 43 H 3.934873 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689422 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633254 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880231 17 C 5.146779 4.463728 4.539430 6.594203 13.657854 18 C 5.860956 4.693953 5.039346 6.832647 13.623560 19 C 5.831825 4.216090 4.589355 6.116191 12.863789 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896393 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882296 8.031637 7.017598 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387306 26 C 11.302857 10.504695 9.466721 3.717019 4.829369 27 C 12.620540 11.724574 10.732508 4.857053 3.506603 28 C 13.025908 11.906320 11.031451 5.057775 2.591640 29 C 12.175814 10.895321 10.119530 4.211406 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598653 14.031374 34 H 4.248038 4.192471 3.664904 5.766900 13.117378 35 H 6.708375 5.605411 6.057638 7.738242 14.259500 36 H 6.276099 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683285 3.342425 7.709903 38 H 11.150871 10.565634 9.441598 4.076593 5.628885 39 H 13.420812 12.631409 11.591401 5.821712 3.485850 40 H 12.672212 11.238961 10.569592 4.849337 3.492372 41 H 10.207569 8.825134 8.124719 2.459590 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588699 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569010 3.606993 23 C 8.837603 7.201410 5.657066 4.737060 5.834842 24 C 9.032481 7.622651 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018449 6.159527 7.020461 26 C 11.505090 10.018632 8.138313 7.296593 8.232912 27 C 12.768978 11.340390 9.372322 8.554133 9.425878 28 C 13.030897 11.778280 9.630710 8.835299 9.574733 29 C 12.066861 10.970587 8.710258 7.928057 8.560070 30 C 10.724693 9.600486 7.370382 6.555482 7.230844 31 C 14.403405 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921917 6.570494 5.683203 6.795842 38 H 11.479880 9.854669 8.181425 7.345158 8.375077 39 H 13.639141 12.127623 10.254011 9.444007 10.360512 40 H 12.455064 11.509496 9.161636 8.420353 8.929414 41 H 10.015142 9.052808 6.731883 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248976 2.985236 22 C 4.478408 5.648293 6.066004 5.453521 4.276332 23 C 6.414829 7.599955 8.195522 7.750003 6.646291 24 C 6.522313 7.602232 7.965674 7.355246 6.286822 25 C 7.824284 8.813560 9.054561 8.386445 7.395043 26 C 8.948061 9.972133 10.306075 9.706577 8.708566 27 C 10.170834 11.131191 11.372705 10.731537 9.789340 28 C 10.405975 11.265325 11.335181 10.603485 9.740471 29 C 9.463362 10.259794 10.215267 9.413782 8.590333 30 C 8.139163 8.994083 9.019266 8.233899 7.342185 31 C 11.764651 12.575365 12.582902 11.833420 11.022364 32 H 4.978373 5.210650 5.469860 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269029 8.457565 9.132162 8.759014 7.673573 38 H 8.995116 10.087467 10.560459 10.047027 9.007837 39 H 11.054657 12.038461 12.340195 11.740869 10.788586 40 H 9.878069 10.576893 10.391077 9.527944 8.793545 41 H 7.470058 8.258120 8.169949 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297145 6.655074 7.248932 8.694846 34 H 3.871666 4.586696 6.227146 6.565216 7.933193 35 H 6.002440 7.045576 9.117716 8.853352 9.876896 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214334 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466818 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129684 5.934278 7.125801 43 H 2.781764 3.515346 5.260539 5.426776 6.739639 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507014 13.754066 13.966705 12.958662 11.631231 33 H 9.553111 10.903734 11.457984 10.760068 9.390046 34 H 8.942504 10.221643 10.597872 9.768388 8.423471 35 H 11.123518 12.141569 12.048853 10.912893 9.774442 36 H 6.254807 7.323527 7.309470 6.214289 4.917226 37 H 2.889559 4.222729 5.269764 5.304210 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330182 9.478072 9.586083 8.564380 7.279384 43 H 7.750504 8.999303 9.356089 8.542907 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876814 4.161834 0.000000 34 H 11.984022 5.188040 3.807682 0.000000 35 H 13.251143 6.130480 7.322921 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716992 7.270446 6.972091 10.037501 38 H 4.578455 12.512343 9.285219 8.859445 11.408426 39 H 2.670362 14.643643 11.625346 11.037503 13.110025 40 H 2.673952 13.296050 11.386275 10.283981 11.029128 41 H 4.597553 10.875819 8.953661 7.868362 8.912682 42 H 10.907861 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103086 4.794027 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503033 10.412376 8.899899 43 H 3.325795 6.093718 7.711552 9.822794 9.072608 41 42 43 41 H 0.000000 42 H 6.535925 0.000000 43 H 6.700803 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3680578151 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000014 0.000008 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2731 1660. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 0.000000475 0.000000011 0.000000049 2 9 -0.000000755 -0.000000501 0.000000375 3 9 -0.000000706 0.000000096 -0.000000163 4 8 0.000000005 0.000000058 -0.000000049 5 1 0.000000005 -0.000000105 0.000000094 6 7 -0.000000535 0.000000371 -0.000000414 7 7 -0.000000736 0.000000332 -0.000000411 8 7 -0.000000440 0.000000348 -0.000000359 9 7 0.000000250 0.000000012 0.000000012 10 7 0.000001061 -0.000000183 0.000000299 11 6 -0.000000773 0.000000365 -0.000000434 12 6 -0.000000328 0.000000366 -0.000000364 13 6 -0.000000312 0.000000308 -0.000000333 14 6 -0.000000189 0.000000138 -0.000000122 15 6 -0.000000500 -0.000000120 0.000000014 16 6 -0.000000497 -0.000000205 0.000000146 17 6 -0.000000730 -0.000000343 0.000000239 18 6 -0.000000963 -0.000000368 0.000000244 19 6 -0.000000991 -0.000000236 0.000000038 20 6 -0.000000726 -0.000000080 -0.000000038 21 6 -0.000000100 0.000000059 -0.000000109 22 6 0.000000164 0.000000017 0.000000039 23 6 0.000000690 -0.000000031 0.000000090 24 6 0.000000534 -0.000000043 0.000000110 25 6 0.000000645 -0.000000054 0.000000134 26 6 0.000000943 -0.000000084 0.000000195 27 6 0.000001043 -0.000000093 0.000000231 28 6 0.000000858 -0.000000123 0.000000241 29 6 0.000000569 -0.000000113 0.000000188 30 6 0.000000465 -0.000000072 0.000000127 31 6 0.000000976 -0.000000161 0.000000254 32 1 -0.000000991 0.000000369 -0.000000463 33 1 -0.000000102 0.000000344 -0.000000327 34 1 -0.000000339 -0.000000223 0.000000166 35 1 -0.000001130 -0.000000509 0.000000328 36 1 -0.000000255 0.000000069 -0.000000090 37 1 0.000000915 -0.000000036 0.000000149 38 1 0.000001092 -0.000000052 0.000000181 39 1 0.000001279 -0.000000109 0.000000254 40 1 0.000000424 -0.000000130 0.000000171 41 1 0.000000239 -0.000000074 0.000000095 42 1 -0.000000441 0.000000361 -0.000000387 43 1 -0.000000096 0.000000426 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000010 Search for a local minimum. Step number 95 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 95 Trust test= 0.00D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00085 0.00328 0.00455 0.00491 0.00818 Eigenvalues --- 0.01212 0.01507 0.01542 0.01703 0.01799 Eigenvalues --- 0.01831 0.01890 0.01964 0.02036 0.02069 Eigenvalues --- 0.02076 0.02088 0.02136 0.02138 0.02145 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02250 Eigenvalues --- 0.02306 0.02336 0.02400 0.02492 0.02521 Eigenvalues --- 0.02554 0.03547 0.04334 0.04812 0.04909 Eigenvalues --- 0.05531 0.06231 0.06469 0.07297 0.07357 Eigenvalues --- 0.07749 0.08267 0.09440 0.12551 0.12771 Eigenvalues --- 0.15287 0.15646 0.15850 0.15876 0.15977 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16111 Eigenvalues --- 0.16247 0.16455 0.19084 0.20962 0.22021 Eigenvalues --- 0.22574 0.22950 0.22976 0.23408 0.23682 Eigenvalues --- 0.23876 0.24347 0.24571 0.24893 0.24965 Eigenvalues --- 0.25086 0.25101 0.25472 0.25860 0.26169 Eigenvalues --- 0.27361 0.28552 0.32254 0.33827 0.34290 Eigenvalues --- 0.34368 0.34832 0.34960 0.35244 0.35342 Eigenvalues --- 0.35367 0.35395 0.35452 0.35574 0.35832 Eigenvalues --- 0.35909 0.36048 0.36407 0.36792 0.39916 Eigenvalues --- 0.40458 0.40872 0.41186 0.41924 0.42507 Eigenvalues --- 0.43761 0.43927 0.44676 0.45516 0.45802 Eigenvalues --- 0.46166 0.46620 0.46819 0.47336 0.48920 Eigenvalues --- 0.49296 0.50383 0.51670 0.52444 0.52531 Eigenvalues --- 0.53171 0.54659 0.54902 0.56538 0.57097 Eigenvalues --- 0.60198 0.66455 1.26852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.86943310D-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= 8.48206228D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002138 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00003 -0.00003 -3.06674 D80 0.07445 -0.00000 0.00000 -0.00003 -0.00003 0.07442 D81 0.08716 -0.00000 0.00000 -0.00003 -0.00003 0.08713 D82 -3.05487 -0.00000 0.00000 -0.00003 -0.00003 -3.05490 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.130208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191735 5.345743 7.723918 2 9 0 -0.335879 7.412534 1.483845 3 9 0 2.977730 10.159951 4.812899 4 8 0 2.744287 5.924449 5.047892 5 1 0 1.795655 5.745318 5.010048 6 7 0 5.130060 6.101400 1.596951 7 7 0 4.904446 8.157183 2.514134 8 7 0 4.749718 7.198065 3.451809 9 7 0 1.894000 7.714959 8.751448 10 7 0 -0.118789 9.171743 15.934265 11 6 0 5.130451 7.448878 1.423893 12 6 0 4.882314 5.982327 2.886135 13 6 0 4.434283 7.540913 4.813508 14 6 0 2.940652 7.315773 5.143661 15 6 0 2.029509 8.098632 4.136099 16 6 0 1.210867 7.396427 3.246458 17 6 0 0.444860 8.101592 2.330082 18 6 0 0.410454 9.499365 2.324943 19 6 0 1.256410 10.162272 3.182617 20 6 0 2.068634 9.490682 4.049209 21 6 0 2.590312 7.835848 6.478409 22 6 0 2.218645 7.113597 7.600823 23 6 0 1.744045 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.071991 6.430092 12.141088 27 6 0 0.716495 6.904109 13.393320 28 6 0 0.546415 8.280091 13.593527 29 6 0 0.737140 9.171741 12.529728 30 6 0 1.092078 8.687488 11.281698 31 6 0 0.179507 8.772720 14.884713 32 1 0 5.308376 7.923457 0.468535 33 1 0 4.790165 5.064137 3.447900 34 1 0 1.201962 6.313921 3.200298 35 1 0 -0.324867 10.004648 1.700616 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571492 4.612064 9.951380 38 1 0 1.206178 5.361706 12.008399 39 1 0 0.571453 6.216459 14.219327 40 1 0 0.605368 10.236665 12.688005 41 1 0 1.241859 9.368534 10.451440 42 1 0 4.693417 8.588159 4.956369 43 1 0 5.024714 6.919655 5.492259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042654 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836995 5.622131 5.607735 4.199074 4.784797 7 N 6.511900 5.392310 3.606610 4.008905 4.659534 8 N 5.312747 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608014 4.760738 4.200624 4.229331 10 N 9.348080 14.558729 11.586620 11.715598 11.607929 11 C 7.262889 5.466780 4.844532 4.599026 5.184929 12 C 5.572127 5.589406 4.979197 3.041004 3.754283 13 C 4.279985 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521222 16 C 5.021459 2.345099 3.634915 2.786263 2.485636 17 C 6.303947 1.341817 4.100811 4.172986 3.815611 18 C 7.040914 2.370511 3.635547 5.063719 4.818862 19 C 6.685596 3.603092 2.370816 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635690 4.198690 2.864931 2.960275 23 C 1.692405 8.359073 6.623886 4.437163 4.346876 24 C 2.558908 8.498965 6.086600 4.896956 4.846847 25 C 3.991258 9.719095 7.085329 6.355388 6.282187 26 C 4.684125 10.794634 8.440737 7.305181 7.200301 27 C 6.061927 11.966687 9.451842 8.643948 8.531509 28 C 6.765337 12.172736 9.302934 9.132774 9.036691 29 C 6.312679 11.236445 8.096064 8.399488 8.331051 30 C 5.003429 9.983111 6.897042 7.016018 6.963116 31 C 8.189641 13.479577 10.544946 10.557167 10.454000 32 H 8.306542 5.757562 5.413623 5.616146 6.140752 33 H 5.011534 5.970662 5.578123 2.736006 3.445490 34 H 4.730767 2.553061 4.532745 2.438044 1.987706 35 H 8.019903 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218005 3.374497 3.640195 37 H 2.425814 9.120298 7.691588 5.209797 5.074571 38 H 4.396403 10.832824 8.828180 7.150603 7.033603 39 H 6.750837 12.823664 10.479608 9.429830 9.302230 40 H 7.147016 11.592880 8.225040 9.030034 8.974409 41 H 4.952221 9.313054 5.952540 6.581591 6.560727 42 H 4.942773 6.223692 2.331243 3.301944 4.059760 43 H 3.934879 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333077 13 C 3.592012 2.426513 1.439191 4.689424 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040078 16 C 4.445003 3.841559 3.550349 5.556352 12.880224 17 C 5.146781 4.463728 4.539431 6.594197 13.657844 18 C 5.860957 4.693954 5.039347 6.832640 13.623548 19 C 5.831825 4.216090 4.589356 6.116186 12.863780 20 C 5.183930 3.489484 3.577875 5.029387 12.088883 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860842 1.338271 8.896393 23 C 8.481379 7.987651 6.835196 2.305284 7.769187 24 C 8.882299 8.031639 7.017602 1.342297 6.858233 25 C 10.303782 9.337190 8.379372 2.436601 5.387307 26 C 11.302867 10.504704 9.466732 3.717020 4.829369 27 C 12.620548 11.724582 10.732518 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175810 10.895315 10.119525 4.211405 3.510483 30 C 10.806826 9.575257 8.769485 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031378 34 H 4.248040 4.192472 3.664906 5.766896 13.117372 35 H 6.708377 5.605412 6.057639 7.738234 14.259486 36 H 6.276098 4.755604 4.183010 2.555967 9.718814 37 H 9.202066 8.887580 7.683289 3.342425 7.709905 38 H 11.150886 10.565650 9.441617 4.076595 5.628884 39 H 13.420825 12.631421 11.591415 5.821713 3.485850 40 H 12.672204 11.238949 10.569581 4.849335 3.492372 41 H 10.207559 8.825120 8.124706 2.459587 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588703 11.855928 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569011 3.606991 23 C 8.837606 7.201415 5.657070 4.737060 5.834839 24 C 9.032483 7.622655 5.701283 4.792940 5.749091 25 C 10.393786 9.047220 7.018453 6.159527 7.020457 26 C 11.505099 10.018643 8.138326 7.296595 8.232905 27 C 12.768985 11.340400 9.372333 8.554134 9.425871 28 C 13.030898 11.778284 9.630712 8.835299 9.574729 29 C 12.066856 10.970584 8.710253 7.928055 8.560069 30 C 10.724688 9.600482 7.370376 6.555480 7.230845 31 C 14.403405 13.185922 11.002255 10.229110 10.927470 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255743 2.905596 2.193081 2.667391 37 H 9.666009 7.921922 6.570498 5.683203 6.795839 38 H 11.479895 9.854687 8.181446 7.345162 8.375067 39 H 13.639152 12.127637 10.254027 9.444009 10.360502 40 H 12.455054 11.509488 9.161625 8.420350 8.929416 41 H 10.015131 9.052798 6.731868 5.939044 6.489729 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478404 5.648288 6.066000 5.453518 4.276330 23 C 6.414823 7.599947 8.195514 7.749997 6.646288 24 C 6.522308 7.602225 7.965666 7.355240 6.286819 25 C 7.824278 8.813552 9.054552 8.386438 7.395039 26 C 8.948046 9.972113 10.306055 9.706563 8.708559 27 C 10.170820 11.131172 11.372686 10.731523 9.789333 28 C 10.405969 11.265316 11.335170 10.603477 9.740466 29 C 9.463363 10.259796 10.215267 9.413781 8.590331 30 C 8.139166 8.994086 9.019269 8.233899 7.342184 31 C 11.764644 12.575356 12.582891 11.833411 11.022359 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269023 8.457558 9.132154 8.759008 7.673570 38 H 8.995095 10.087438 10.560432 10.047009 9.007829 39 H 11.054639 12.038435 12.340169 11.740851 10.788577 40 H 9.878076 10.576903 10.391085 9.527948 8.793545 41 H 7.470069 8.258136 8.169964 7.312046 6.456550 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028879 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987767 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468177 5.543006 4.965630 3.756592 2.421154 30 C 5.103095 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363856 33 H 4.658940 5.297148 6.655080 7.248937 8.694851 34 H 3.871665 4.586693 6.227140 6.565210 7.933187 35 H 6.002438 7.045571 9.117707 8.853342 9.876885 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214338 4.849839 2.716134 2.745963 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947158 6.183497 5.911003 4.625114 3.405616 41 H 4.466814 3.763624 4.059790 2.664936 2.146930 42 H 2.702893 3.910495 6.129688 5.934281 7.125804 43 H 2.781765 3.515349 5.260546 5.426782 6.739645 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507021 13.754072 13.966706 12.958657 11.631225 33 H 9.553123 10.903745 11.457989 10.760066 9.390043 34 H 8.942489 10.221629 10.597866 9.768390 8.423474 35 H 11.123493 12.141544 12.048840 10.912893 9.774444 36 H 6.254809 7.323528 7.309469 6.214285 4.917222 37 H 2.889558 4.222730 5.269766 5.304213 4.313776 38 H 1.084924 2.129977 3.385983 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330196 9.478084 9.586085 8.564372 7.279375 43 H 7.750524 8.999320 9.356094 8.542901 7.218620 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876818 4.161834 0.000000 34 H 11.984017 5.188041 3.807685 0.000000 35 H 13.251130 6.130482 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821569 37 H 6.602004 10.716994 7.270452 6.972085 10.037491 38 H 4.578454 12.512356 9.285239 8.859423 11.408392 39 H 2.670362 14.643653 11.625361 11.037484 13.109992 40 H 2.673952 13.296040 11.386269 10.283989 11.029138 41 H 4.597553 10.875808 8.953652 7.868375 8.912698 42 H 10.907862 4.578281 3.834523 4.521747 6.147320 43 H 10.729775 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612448 2.219628 0.000000 39 H 8.326381 4.667926 2.453911 0.000000 40 H 6.535479 6.329190 4.958635 4.302111 0.000000 41 H 4.103079 4.794030 4.298845 4.958024 2.482135 42 H 2.680801 7.106749 8.503056 10.412394 8.899883 43 H 3.325794 6.093725 7.711583 9.822818 9.072593 41 42 43 41 H 0.000000 42 H 6.535905 0.000000 43 H 6.700782 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681480530 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2153 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 1518. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000482 0.000000023 0.000000045 2 9 -0.000000761 -0.000000507 0.000000365 3 9 -0.000000718 0.000000086 -0.000000177 4 8 -0.000000021 0.000000036 -0.000000049 5 1 0.000000036 -0.000000086 0.000000085 6 7 -0.000000532 0.000000356 -0.000000387 7 7 -0.000000730 0.000000353 -0.000000415 8 7 -0.000000438 0.000000333 -0.000000360 9 7 0.000000252 -0.000000032 0.000000055 10 7 0.000001062 -0.000000182 0.000000303 11 6 -0.000000777 0.000000373 -0.000000431 12 6 -0.000000338 0.000000345 -0.000000370 13 6 -0.000000281 0.000000326 -0.000000325 14 6 -0.000000237 0.000000070 -0.000000076 15 6 -0.000000471 -0.000000046 -0.000000002 16 6 -0.000000515 -0.000000229 0.000000133 17 6 -0.000000769 -0.000000391 0.000000238 18 6 -0.000000986 -0.000000409 0.000000182 19 6 -0.000000921 -0.000000155 0.000000115 20 6 -0.000000710 -0.000000092 0.000000002 21 6 -0.000000103 0.000000035 -0.000000036 22 6 0.000000185 0.000000049 -0.000000034 23 6 0.000000682 -0.000000008 0.000000108 24 6 0.000000520 -0.000000008 0.000000073 25 6 0.000000659 -0.000000068 0.000000140 26 6 0.000000947 -0.000000063 0.000000170 27 6 0.000001067 -0.000000108 0.000000220 28 6 0.000000866 -0.000000123 0.000000209 29 6 0.000000557 -0.000000115 0.000000160 30 6 0.000000460 -0.000000090 0.000000136 31 6 0.000000964 -0.000000150 0.000000282 32 1 -0.000000989 0.000000374 -0.000000467 33 1 -0.000000102 0.000000355 -0.000000335 34 1 -0.000000335 -0.000000227 0.000000165 35 1 -0.000001152 -0.000000491 0.000000302 36 1 -0.000000253 0.000000062 -0.000000095 37 1 0.000000920 -0.000000029 0.000000143 38 1 0.000001102 -0.000000045 0.000000186 39 1 0.000001286 -0.000000107 0.000000264 40 1 0.000000415 -0.000000134 0.000000174 41 1 0.000000224 -0.000000079 0.000000099 42 1 -0.000000443 0.000000368 -0.000000388 43 1 -0.000000105 0.000000431 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000011 Search for a local minimum. Step number 96 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 96 DE= 1.32D-11 DEPred=-2.13D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00089 0.00327 0.00453 0.00482 0.00815 Eigenvalues --- 0.01213 0.01509 0.01542 0.01703 0.01799 Eigenvalues --- 0.01831 0.01893 0.01956 0.02036 0.02068 Eigenvalues --- 0.02076 0.02088 0.02138 0.02139 0.02148 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02257 Eigenvalues --- 0.02306 0.02337 0.02399 0.02492 0.02521 Eigenvalues --- 0.02553 0.03548 0.04338 0.04806 0.04908 Eigenvalues --- 0.05530 0.06240 0.06464 0.07290 0.07334 Eigenvalues --- 0.07747 0.08265 0.09439 0.12544 0.12761 Eigenvalues --- 0.15251 0.15643 0.15845 0.15875 0.15976 Eigenvalues --- 0.15991 0.16004 0.16007 0.16029 0.16110 Eigenvalues --- 0.16248 0.16447 0.19071 0.20951 0.22019 Eigenvalues --- 0.22575 0.22946 0.22970 0.23411 0.23681 Eigenvalues --- 0.23873 0.24348 0.24574 0.24892 0.24968 Eigenvalues --- 0.25085 0.25100 0.25475 0.25860 0.26164 Eigenvalues --- 0.27368 0.28560 0.32256 0.33830 0.34282 Eigenvalues --- 0.34369 0.34834 0.34960 0.35244 0.35343 Eigenvalues --- 0.35367 0.35394 0.35452 0.35574 0.35832 Eigenvalues --- 0.35911 0.36051 0.36408 0.36790 0.39920 Eigenvalues --- 0.40500 0.40854 0.41195 0.41919 0.42508 Eigenvalues --- 0.43766 0.43926 0.44670 0.45519 0.45811 Eigenvalues --- 0.46175 0.46623 0.46819 0.47353 0.48940 Eigenvalues --- 0.49298 0.50365 0.51664 0.52454 0.52574 Eigenvalues --- 0.53161 0.54659 0.54884 0.56533 0.57077 Eigenvalues --- 0.60195 0.66447 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.54950562D-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= 8.93242524D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002361 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 3.34924 -0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 0.09683 0.00000 0.00000 0.00000 0.00000 0.09683 D46 -3.02885 0.00000 0.00000 0.00000 0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19457 0.00000 0.00000 0.00000 0.00000 1.19457 D49 2.22134 0.00000 0.00000 0.00000 0.00000 2.22134 D50 -0.90434 0.00000 0.00000 0.00000 0.00000 -0.90434 D51 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 -0.00000 -0.00000 0.06337 D56 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 -0.00000 -0.00000 -3.01431 D58 0.08127 -0.00000 0.00000 -0.00000 -0.00000 0.08127 D59 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D60 -0.06658 0.00000 0.00000 0.00000 0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06674 0.00000 0.00000 0.00004 0.00004 -3.06671 D80 0.07442 0.00000 0.00000 0.00003 0.00003 0.07445 D81 0.08713 0.00000 0.00000 0.00004 0.00004 0.08717 D82 -3.05490 0.00000 0.00000 0.00004 0.00004 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.752776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191724 5.345743 7.723916 2 9 0 -0.335872 7.412552 1.483833 3 9 0 2.977737 10.159951 4.812902 4 8 0 2.744274 5.924450 5.047891 5 1 0 1.795641 5.745323 5.010044 6 7 0 5.130057 6.101390 1.596955 7 7 0 4.904452 8.157174 2.514139 8 7 0 4.749715 7.198056 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171739 15.934269 11 6 0 5.130456 7.448868 1.423898 12 6 0 4.882306 5.982318 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210868 7.396437 3.246452 17 6 0 0.444867 8.101606 2.330073 18 6 0 0.410468 9.499378 2.324935 19 6 0 1.256425 10.162281 3.182613 20 6 0 2.068642 9.490686 4.049208 21 6 0 2.590306 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600823 23 6 0 1.744037 5.493610 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072033 6.430095 12.141098 27 6 0 0.716539 6.904111 13.393332 28 6 0 0.546418 8.280089 13.593529 29 6 0 0.737101 9.171736 12.529721 30 6 0 1.092039 8.687485 11.281690 31 6 0 0.179511 8.772716 14.884716 32 1 0 5.308387 7.923446 0.468541 33 1 0 4.790149 5.064128 3.447903 34 1 0 1.201958 6.313930 3.200291 35 1 0 -0.324846 10.004666 1.700605 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571480 4.612065 9.951378 38 1 0 1.206254 5.361712 12.008417 39 1 0 0.571530 6.216462 14.219346 40 1 0 0.605299 10.236658 12.687992 41 1 0 1.241789 9.368529 10.451426 42 1 0 4.693417 8.588150 4.956373 43 1 0 5.024705 6.919644 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836991 5.622128 5.607737 4.199074 4.784798 7 N 6.511898 5.392308 3.606613 4.008906 4.659536 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608022 4.760737 4.200624 4.229332 10 N 9.348079 14.558743 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184930 12 C 5.572122 5.589402 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485637 17 C 6.303953 1.341817 4.100811 4.172986 3.815612 18 C 7.040920 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370816 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359084 6.623885 4.437162 4.346879 24 C 2.558908 8.498976 6.086599 4.896956 4.846849 25 C 3.991258 9.719107 7.085329 6.355388 6.282189 26 C 4.684125 10.794662 8.440734 7.305180 7.200310 27 C 6.061926 11.966714 9.451840 8.643947 8.531516 28 C 6.765336 12.172748 9.302935 9.132773 9.036692 29 C 6.312678 11.236443 8.096067 8.399488 8.331047 30 C 5.003429 9.983106 6.897045 7.016017 6.963111 31 C 8.189640 13.479590 10.544948 10.557167 10.454001 32 H 8.306540 5.757560 5.413626 5.616147 6.140754 33 H 5.011528 5.970658 5.578124 2.736005 3.445489 34 H 4.730773 2.553061 4.532745 2.438044 1.987707 35 H 8.019911 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120310 7.691588 5.209797 5.074575 38 H 4.396402 10.832865 8.828175 7.150601 7.033616 39 H 6.750837 12.823702 10.479606 9.429830 9.302240 40 H 7.147016 11.592867 8.225046 9.030033 8.974401 41 H 4.952220 9.313033 5.952547 6.581590 6.560717 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934873 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042223 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040083 16 C 4.445000 3.841558 3.550348 5.556358 12.880232 17 C 5.146778 4.463727 4.539429 6.594204 13.657856 18 C 5.860955 4.693953 5.039345 6.832648 13.623562 19 C 5.831824 4.216090 4.589355 6.116192 12.863791 20 C 5.183931 3.489486 3.577875 5.029391 12.088889 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896394 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337188 8.379368 2.436602 5.387306 26 C 11.302856 10.504693 9.466720 3.717019 4.829369 27 C 12.620539 11.724573 10.732507 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175814 10.895321 10.119530 4.211406 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412800 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248037 4.192470 3.664904 5.766902 13.117379 35 H 6.708374 5.605410 6.057637 7.738243 14.259503 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683285 3.342425 7.709902 38 H 11.150869 10.565632 9.441596 4.076593 5.628885 39 H 13.420811 12.631408 11.591399 5.821711 3.485850 40 H 12.672212 11.238961 10.569592 4.849337 3.492372 41 H 10.207569 8.825135 8.124720 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000502 43 H 3.981716 3.227253 2.077635 4.588698 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950825 3.587050 2.568665 1.398115 17 C 4.816842 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046168 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837602 7.201410 5.657065 4.737060 5.834843 24 C 9.032481 7.622651 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018449 6.159527 7.020461 26 C 11.505089 10.018630 8.138312 7.296593 8.232913 27 C 12.768977 11.340388 9.372321 8.554133 9.425879 28 C 13.030896 11.778280 9.630709 8.835299 9.574734 29 C 12.066861 10.970587 8.710259 7.928057 8.560070 30 C 10.724694 9.600486 7.370383 6.555482 7.230845 31 C 14.403404 13.185919 11.002252 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458335 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666006 7.921917 6.570494 5.683203 6.795843 38 H 11.479879 9.854667 8.181423 7.345158 8.375079 39 H 13.639140 12.127622 10.254009 9.444007 10.360513 40 H 12.455064 11.509497 9.161637 8.420353 8.929414 41 H 10.015143 9.052809 6.731884 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648294 6.066005 5.453522 4.276332 23 C 6.414830 7.599957 8.195523 7.750004 6.646292 24 C 6.522315 7.602234 7.965676 7.355247 6.286823 25 C 7.824285 8.813562 9.054563 8.386446 7.395044 26 C 8.948063 9.972136 10.306078 9.706579 8.708567 27 C 10.170837 11.131194 11.372708 10.731539 9.789341 28 C 10.405976 11.265327 11.335183 10.603487 9.740471 29 C 9.463362 10.259795 10.215268 9.413783 8.590333 30 C 8.139164 8.994083 9.019267 8.233900 7.342186 31 C 11.764652 12.575367 12.582904 11.833421 11.022365 32 H 4.978372 5.210650 5.469860 5.366281 5.076747 33 H 4.276857 5.418237 6.333570 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269031 8.457567 9.132164 8.759015 7.673573 38 H 8.995119 10.087470 10.560463 10.047029 9.007838 39 H 11.054660 12.038464 12.340199 11.740871 10.788587 40 H 9.878069 10.576893 10.391077 9.527944 8.793545 41 H 7.470057 8.258120 8.169949 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655074 7.248932 8.694845 34 H 3.871667 4.586697 6.227148 6.565217 7.933194 35 H 6.002441 7.045577 9.117718 8.853354 9.876899 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129684 5.934277 7.125800 43 H 2.781764 3.515345 5.260538 5.426775 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507013 13.754066 13.966705 12.958662 11.631231 33 H 9.553110 10.903733 11.457984 10.760068 9.390046 34 H 8.942506 10.221645 10.597873 9.768389 8.423471 35 H 11.123522 12.141573 12.048856 10.912894 9.774443 36 H 6.254806 7.323527 7.309470 6.214289 4.917227 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330180 9.478070 9.586082 8.564380 7.279384 43 H 7.750502 8.999301 9.356087 8.542908 7.218628 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984024 5.188040 3.807681 0.000000 35 H 13.251146 6.130480 7.322920 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270446 6.972093 10.037503 38 H 4.578455 12.512342 9.285217 8.859448 11.408430 39 H 2.670362 14.643642 11.625344 11.037506 13.110030 40 H 2.673952 13.296050 11.386276 10.283981 11.029128 41 H 4.597553 10.875820 8.953662 7.868362 8.912681 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103087 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503030 10.412374 8.899900 43 H 3.325795 6.093717 7.711548 9.822791 9.072609 41 42 43 41 H 0.000000 42 H 6.535926 0.000000 43 H 6.700804 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680316770 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000032 0.000018 -0.000011 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2794 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2830 2584. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000477 0.000000009 0.000000040 2 9 -0.000000759 -0.000000506 0.000000371 3 9 -0.000000706 0.000000087 -0.000000161 4 8 -0.000000015 0.000000049 -0.000000059 5 1 0.000000021 -0.000000104 0.000000100 6 7 -0.000000546 0.000000365 -0.000000413 7 7 -0.000000732 0.000000344 -0.000000413 8 7 -0.000000450 0.000000350 -0.000000374 9 7 0.000000249 0.000000012 -0.000000001 10 7 0.000001059 -0.000000181 0.000000303 11 6 -0.000000771 0.000000365 -0.000000420 12 6 -0.000000310 0.000000357 -0.000000369 13 6 -0.000000323 0.000000310 -0.000000336 14 6 -0.000000170 0.000000146 -0.000000138 15 6 -0.000000490 -0.000000115 0.000000042 16 6 -0.000000492 -0.000000217 0.000000147 17 6 -0.000000736 -0.000000357 0.000000227 18 6 -0.000000956 -0.000000330 0.000000252 19 6 -0.000000976 -0.000000266 0.000000052 20 6 -0.000000738 -0.000000059 -0.000000055 21 6 -0.000000109 0.000000073 -0.000000119 22 6 0.000000154 0.000000016 0.000000057 23 6 0.000000692 -0.000000019 0.000000091 24 6 0.000000546 -0.000000055 0.000000127 25 6 0.000000636 -0.000000053 0.000000134 26 6 0.000000947 -0.000000079 0.000000181 27 6 0.000001034 -0.000000100 0.000000235 28 6 0.000000859 -0.000000125 0.000000234 29 6 0.000000578 -0.000000105 0.000000185 30 6 0.000000466 -0.000000082 0.000000128 31 6 0.000000979 -0.000000161 0.000000253 32 1 -0.000000993 0.000000369 -0.000000459 33 1 -0.000000101 0.000000347 -0.000000325 34 1 -0.000000339 -0.000000226 0.000000171 35 1 -0.000001136 -0.000000513 0.000000328 36 1 -0.000000254 0.000000072 -0.000000089 37 1 0.000000913 -0.000000035 0.000000146 38 1 0.000001088 -0.000000052 0.000000183 39 1 0.000001277 -0.000000107 0.000000255 40 1 0.000000425 -0.000000130 0.000000174 41 1 0.000000241 -0.000000073 0.000000100 42 1 -0.000000439 0.000000357 -0.000000389 43 1 -0.000000099 0.000000426 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000013 Search for a local minimum. Step number 97 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 97 DE= 5.00D-12 DEPred=-2.75D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00083 0.00328 0.00456 0.00494 0.00817 Eigenvalues --- 0.01212 0.01506 0.01542 0.01702 0.01799 Eigenvalues --- 0.01831 0.01891 0.01965 0.02036 0.02069 Eigenvalues --- 0.02076 0.02087 0.02133 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02248 Eigenvalues --- 0.02307 0.02337 0.02402 0.02493 0.02521 Eigenvalues --- 0.02553 0.03548 0.04341 0.04816 0.04911 Eigenvalues --- 0.05532 0.06238 0.06470 0.07299 0.07368 Eigenvalues --- 0.07751 0.08266 0.09440 0.12554 0.12780 Eigenvalues --- 0.15292 0.15644 0.15850 0.15876 0.15977 Eigenvalues --- 0.15991 0.16004 0.16007 0.16029 0.16111 Eigenvalues --- 0.16246 0.16452 0.19086 0.20976 0.22021 Eigenvalues --- 0.22575 0.22949 0.22974 0.23412 0.23682 Eigenvalues --- 0.23874 0.24349 0.24578 0.24894 0.24965 Eigenvalues --- 0.25085 0.25102 0.25476 0.25860 0.26169 Eigenvalues --- 0.27365 0.28558 0.32258 0.33833 0.34287 Eigenvalues --- 0.34367 0.34836 0.34961 0.35244 0.35343 Eigenvalues --- 0.35367 0.35396 0.35452 0.35574 0.35833 Eigenvalues --- 0.35911 0.36053 0.36404 0.36793 0.39921 Eigenvalues --- 0.40465 0.40885 0.41218 0.41918 0.42508 Eigenvalues --- 0.43766 0.43933 0.44676 0.45518 0.45816 Eigenvalues --- 0.46170 0.46621 0.46819 0.47340 0.48932 Eigenvalues --- 0.49281 0.50387 0.51668 0.52456 0.52563 Eigenvalues --- 0.53177 0.54658 0.54907 0.56553 0.57092 Eigenvalues --- 0.60193 0.66453 1.26856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.38231032D-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= 8.33277653D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 -0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00005 -0.00005 -3.06676 D80 0.07445 -0.00000 0.00000 -0.00005 -0.00005 0.07440 D81 0.08717 -0.00000 0.00000 -0.00005 -0.00005 0.08711 D82 -3.05486 -0.00000 0.00000 -0.00005 -0.00005 -3.05492 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00001 -0.00001 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.473235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191740 5.345743 7.723919 2 9 0 -0.335881 7.412525 1.483849 3 9 0 2.977726 10.159951 4.812898 4 8 0 2.744292 5.924449 5.047893 5 1 0 1.795661 5.745315 5.010049 6 7 0 5.130062 6.101405 1.596949 7 7 0 4.904443 8.157187 2.514132 8 7 0 4.749719 7.198069 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171745 15.934264 11 6 0 5.130449 7.448883 1.423891 12 6 0 4.882318 5.982332 2.886134 13 6 0 4.434284 7.540917 4.813507 14 6 0 2.940655 7.315773 5.143662 15 6 0 2.029509 8.098630 4.136100 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444857 8.101585 2.330085 18 6 0 0.410448 9.499358 2.324946 19 6 0 1.256404 10.162267 3.182618 20 6 0 2.068630 9.490679 4.049209 21 6 0 2.590314 7.835849 6.478410 22 6 0 2.218648 7.113597 7.600824 23 6 0 1.744048 5.493610 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071972 6.430091 12.141083 27 6 0 0.716476 6.904109 13.393315 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737158 9.171743 12.529731 30 6 0 1.092097 8.687490 11.281702 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308373 7.923462 0.468533 33 1 0 4.790171 5.064141 3.447899 34 1 0 1.201965 6.313916 3.200300 35 1 0 -0.324875 10.004639 1.700620 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571497 4.612064 9.951380 38 1 0 1.206142 5.361703 12.008391 39 1 0 0.571418 6.216457 14.219319 40 1 0 0.605401 10.236668 12.688012 41 1 0 1.241892 9.368537 10.451448 42 1 0 4.693416 8.588163 4.956367 43 1 0 5.024718 6.919660 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622131 5.607734 4.199074 4.784797 7 N 6.511902 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608012 4.760738 4.200624 4.229331 10 N 9.348080 14.558725 11.586619 11.715598 11.607929 11 C 7.262890 5.466780 4.844531 4.599026 5.184929 12 C 5.572129 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021457 2.345099 3.634915 2.786263 2.485635 17 C 6.303944 1.341817 4.100811 4.172986 3.815611 18 C 7.040911 2.370511 3.635547 5.063719 4.818862 19 C 6.685594 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359069 6.623886 4.437163 4.346876 24 C 2.558909 8.498961 6.086600 4.896956 4.846846 25 C 3.991258 9.719091 7.085328 6.355388 6.282187 26 C 4.684125 10.794622 8.440738 7.305181 7.200298 27 C 6.061927 11.966676 9.451842 8.643948 8.531506 28 C 6.765337 12.172732 9.302933 9.132774 9.036691 29 C 6.312679 11.236449 8.096062 8.399488 8.331054 30 C 5.003430 9.983115 6.897040 7.016018 6.963119 31 C 8.189641 13.479573 10.544945 10.557167 10.454000 32 H 8.306543 5.757562 5.413622 5.616146 6.140752 33 H 5.011536 5.970662 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019900 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120294 7.691588 5.209797 5.074571 38 H 4.396403 10.832807 8.828183 7.150603 7.033597 39 H 6.750837 12.823649 10.479610 9.429830 9.302226 40 H 7.147017 11.592889 8.225037 9.030034 8.974413 41 H 4.952221 9.313065 5.952537 6.581592 6.560733 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934882 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040077 16 C 4.445002 3.841559 3.550350 5.556350 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657841 18 C 5.860957 4.693954 5.039347 6.832638 13.623545 19 C 5.831825 4.216090 4.589355 6.116185 12.863777 20 C 5.183930 3.489484 3.577874 5.029386 12.088881 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860842 1.338271 8.896393 23 C 8.481381 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303783 9.337191 8.379373 2.436601 5.387307 26 C 11.302871 10.504708 9.466738 3.717021 4.829369 27 C 12.620552 11.724585 10.732522 4.857054 3.506603 28 C 13.025911 11.906321 11.031454 5.057774 2.591640 29 C 12.175808 10.895312 10.119522 4.211405 3.510483 30 C 10.806824 9.575254 8.769482 2.826845 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031380 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708377 5.605413 6.057639 7.738232 14.259482 36 H 6.276097 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683291 3.342425 7.709907 38 H 11.150894 10.565658 9.441626 4.076597 5.628884 39 H 13.420830 12.631427 11.591422 5.821713 3.485850 40 H 12.672200 11.238943 10.569576 4.849334 3.492373 41 H 10.207554 8.825113 8.124699 2.459586 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000505 43 H 3.981716 3.227254 2.077635 4.588705 11.855930 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569011 3.606990 23 C 8.837607 7.201417 5.657072 4.737060 5.834837 24 C 9.032484 7.622657 5.701285 4.792940 5.749089 25 C 10.393787 9.047221 7.018454 6.159527 7.020455 26 C 11.505103 10.018648 8.138332 7.296596 8.232901 27 C 12.768988 11.340404 9.372338 8.554135 9.425867 28 C 13.030898 11.778285 9.630713 8.835299 9.574728 29 C 12.066853 10.970581 8.710249 7.928054 8.560070 30 C 10.724685 9.600480 7.370372 6.555479 7.230846 31 C 14.403406 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666011 7.921923 6.570500 5.683203 6.795837 38 H 11.479902 9.854695 8.181456 7.345164 8.375063 39 H 13.639158 12.127644 10.254034 9.444010 10.360498 40 H 12.455049 11.509483 9.161618 8.420348 8.929418 41 H 10.015125 9.052792 6.731859 5.939042 6.489732 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648287 6.065998 5.453517 4.276329 23 C 6.414820 7.599944 8.195511 7.749995 6.646287 24 C 6.522305 7.602222 7.965663 7.355238 6.286818 25 C 7.824275 8.813548 9.054548 8.386435 7.395038 26 C 8.948039 9.972104 10.306045 9.706557 8.708556 27 C 10.170814 11.131163 11.372677 10.731517 9.789330 28 C 10.405966 11.265313 11.335166 10.603474 9.740464 29 C 9.463365 10.259798 10.215269 9.413781 8.590331 30 C 8.139169 8.994090 9.019271 8.233901 7.342185 31 C 11.764642 12.575352 12.582888 11.833408 11.022357 32 H 4.978373 5.210651 5.469861 5.366280 5.076745 33 H 4.276859 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269021 8.457554 9.132151 8.759006 7.673568 38 H 8.995084 10.087424 10.560418 10.047000 9.007825 39 H 11.054630 12.038422 12.340157 11.740843 10.788573 40 H 9.878081 10.576909 10.391091 9.527951 8.793546 41 H 7.470076 8.258145 8.169972 7.312052 6.456552 42 H 4.058593 5.018403 5.108666 4.175769 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022688 11.363857 33 H 4.658940 5.297149 6.655082 7.248939 8.694853 34 H 3.871665 4.586692 6.227138 6.565208 7.933185 35 H 6.002438 7.045569 9.117703 8.853338 9.876881 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162111 6.879150 5.061069 4.654552 3.405393 40 H 6.947156 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763623 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515351 5.260549 5.426785 6.739648 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507025 13.754075 13.966706 12.958654 11.631223 33 H 9.553129 10.903751 11.457991 10.760064 9.390041 34 H 8.942482 10.221623 10.597864 9.768393 8.423477 35 H 11.123482 12.141533 12.048835 10.912896 9.774448 36 H 6.254810 7.323529 7.309469 6.214283 4.917220 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330203 9.478090 9.586086 8.564367 7.279370 43 H 7.750533 8.999328 9.356096 8.542897 7.218615 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876820 4.161834 0.000000 34 H 11.984015 5.188041 3.807685 0.000000 35 H 13.251125 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270454 6.972083 10.037487 38 H 4.578454 12.512363 9.285248 8.859413 11.408375 39 H 2.670362 14.643658 11.625369 11.037475 13.109977 40 H 2.673952 13.296034 11.386265 10.283995 11.029145 41 H 4.597553 10.875803 8.953647 7.868382 8.912709 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612451 2.219626 0.000000 39 H 8.326383 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103075 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503068 10.412403 8.899875 43 H 3.325794 6.093728 7.711599 9.822830 9.072585 41 42 43 41 H 0.000000 42 H 6.535894 0.000000 43 H 6.700771 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681995660 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2610 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2479. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2634 2457. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 0.000000493 0.000000020 0.000000050 2 9 -0.000000757 -0.000000503 0.000000370 3 9 -0.000000687 0.000000107 -0.000000155 4 8 -0.000000032 0.000000028 -0.000000047 5 1 0.000000046 -0.000000090 0.000000084 6 7 -0.000000525 0.000000359 -0.000000393 7 7 -0.000000739 0.000000330 -0.000000415 8 7 -0.000000436 0.000000340 -0.000000340 9 7 0.000000262 -0.000000003 0.000000032 10 7 0.000001060 -0.000000180 0.000000311 11 6 -0.000000773 0.000000380 -0.000000442 12 6 -0.000000344 0.000000353 -0.000000374 13 6 -0.000000285 0.000000316 -0.000000322 14 6 -0.000000221 0.000000117 -0.000000088 15 6 -0.000000480 -0.000000063 -0.000000003 16 6 -0.000000514 -0.000000219 0.000000135 17 6 -0.000000761 -0.000000369 0.000000237 18 6 -0.000000975 -0.000000387 0.000000200 19 6 -0.000000932 -0.000000206 0.000000095 20 6 -0.000000763 -0.000000103 -0.000000033 21 6 -0.000000100 0.000000018 -0.000000046 22 6 0.000000181 0.000000057 -0.000000037 23 6 0.000000674 -0.000000032 0.000000104 24 6 0.000000511 -0.000000019 0.000000073 25 6 0.000000663 -0.000000062 0.000000153 26 6 0.000000938 -0.000000077 0.000000194 27 6 0.000001061 -0.000000061 0.000000241 28 6 0.000000858 -0.000000118 0.000000242 29 6 0.000000545 -0.000000134 0.000000198 30 6 0.000000461 -0.000000068 0.000000143 31 6 0.000000986 -0.000000180 0.000000199 32 1 -0.000000989 0.000000373 -0.000000466 33 1 -0.000000103 0.000000353 -0.000000330 34 1 -0.000000335 -0.000000218 0.000000167 35 1 -0.000001143 -0.000000503 0.000000311 36 1 -0.000000251 0.000000062 -0.000000097 37 1 0.000000920 -0.000000039 0.000000152 38 1 0.000001104 -0.000000050 0.000000183 39 1 0.000001287 -0.000000103 0.000000250 40 1 0.000000418 -0.000000144 0.000000167 41 1 0.000000225 -0.000000078 0.000000092 42 1 -0.000000440 0.000000362 -0.000000386 43 1 -0.000000107 0.000000432 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000012 Search for a local minimum. Step number 98 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 98 DE= 5.91D-12 DEPred=-5.47D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00088 0.00329 0.00455 0.00485 0.00812 Eigenvalues --- 0.01212 0.01509 0.01542 0.01703 0.01799 Eigenvalues --- 0.01831 0.01893 0.01955 0.02035 0.02068 Eigenvalues --- 0.02076 0.02089 0.02138 0.02139 0.02148 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02258 Eigenvalues --- 0.02306 0.02337 0.02400 0.02492 0.02521 Eigenvalues --- 0.02553 0.03550 0.04350 0.04813 0.04910 Eigenvalues --- 0.05531 0.06244 0.06462 0.07295 0.07344 Eigenvalues --- 0.07749 0.08264 0.09436 0.12537 0.12763 Eigenvalues --- 0.15262 0.15643 0.15844 0.15875 0.15977 Eigenvalues --- 0.15991 0.16004 0.16007 0.16029 0.16110 Eigenvalues --- 0.16249 0.16455 0.19079 0.20959 0.22019 Eigenvalues --- 0.22578 0.22947 0.22963 0.23411 0.23681 Eigenvalues --- 0.23873 0.24347 0.24581 0.24891 0.24967 Eigenvalues --- 0.25085 0.25102 0.25480 0.25860 0.26166 Eigenvalues --- 0.27362 0.28564 0.32258 0.33836 0.34280 Eigenvalues --- 0.34364 0.34837 0.34962 0.35243 0.35343 Eigenvalues --- 0.35367 0.35396 0.35452 0.35575 0.35833 Eigenvalues --- 0.35911 0.36056 0.36404 0.36790 0.39914 Eigenvalues --- 0.40504 0.40885 0.41190 0.41929 0.42508 Eigenvalues --- 0.43764 0.43928 0.44669 0.45516 0.45806 Eigenvalues --- 0.46176 0.46621 0.46819 0.47346 0.48942 Eigenvalues --- 0.49297 0.50378 0.51660 0.52455 0.52608 Eigenvalues --- 0.53151 0.54649 0.54898 0.56560 0.57090 Eigenvalues --- 0.60188 0.66441 1.26857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.56397601D-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= 8.76000100D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002293 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 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2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 0.00000 -0.00000 -0.00000 1.02252 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-3.05492 0.00000 0.00000 0.00004 0.00004 -3.05488 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.561856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191729 5.345743 7.723917 2 9 0 -0.335876 7.412543 1.483838 3 9 0 2.977734 10.159951 4.812901 4 8 0 2.744280 5.924449 5.047891 5 1 0 1.795647 5.745320 5.010045 6 7 0 5.130059 6.101395 1.596953 7 7 0 4.904449 8.157178 2.514137 8 7 0 4.749716 7.198060 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118786 9.171741 15.934267 11 6 0 5.130454 7.448873 1.423895 12 6 0 4.882310 5.982323 2.886137 13 6 0 4.434280 7.540909 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029509 8.098634 4.136097 16 6 0 1.210867 7.396432 3.246455 17 6 0 0.444863 8.101599 2.330078 18 6 0 0.410461 9.499372 2.324939 19 6 0 1.256418 10.162277 3.182615 20 6 0 2.068638 9.490684 4.049209 21 6 0 2.590309 7.835848 6.478409 22 6 0 2.218642 7.113597 7.600823 23 6 0 1.744041 5.493610 9.349323 24 6 0 1.636487 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072012 6.430093 12.141093 27 6 0 0.716517 6.904110 13.393326 28 6 0 0.546416 8.280090 13.593528 29 6 0 0.737120 9.171739 12.529724 30 6 0 1.092058 8.687487 11.281694 31 6 0 0.179509 8.772718 14.884714 32 1 0 5.308382 7.923452 0.468539 33 1 0 4.790157 5.064132 3.447901 34 1 0 1.201960 6.313926 3.200294 35 1 0 -0.324856 10.004657 1.700610 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571486 4.612065 9.951379 38 1 0 1.206217 5.361709 12.008408 39 1 0 0.571492 6.216461 14.219337 40 1 0 0.605333 10.236661 12.687998 41 1 0 1.241824 9.368531 10.451433 42 1 0 4.693417 8.588154 4.956371 43 1 0 5.024709 6.919649 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042658 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444902 4.574402 0.966138 0.000000 6 N 6.836993 5.622130 5.607736 4.199074 4.784798 7 N 6.511899 5.392309 3.606611 4.008905 4.659535 8 N 5.312745 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608018 4.760737 4.200624 4.229332 10 N 9.348079 14.558736 11.586621 11.715598 11.607930 11 C 7.262887 5.466779 4.844533 4.599026 5.184930 12 C 5.572125 5.589404 4.979197 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021462 2.345099 3.634915 2.786263 2.485637 17 C 6.303950 1.341817 4.100811 4.172986 3.815612 18 C 7.040917 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885389 2.392391 2.675423 22 C 1.772339 6.635693 4.198690 2.864931 2.960276 23 C 1.692405 8.359079 6.623886 4.437163 4.346878 24 C 2.558908 8.498970 6.086599 4.896956 4.846848 25 C 3.991258 9.719101 7.085329 6.355388 6.282188 26 C 4.684125 10.794649 8.440736 7.305181 7.200306 27 C 6.061927 11.966701 9.451841 8.643948 8.531513 28 C 6.765336 12.172742 9.302935 9.132773 9.036692 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983108 6.897043 7.016018 6.963114 31 C 8.189640 13.479584 10.544947 10.557167 10.454000 32 H 8.306541 5.757561 5.413625 5.616147 6.140753 33 H 5.011531 5.970660 5.578124 2.736005 3.445489 34 H 4.730770 2.553061 4.532745 2.438044 1.987706 35 H 8.019907 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120305 7.691588 5.209798 5.074573 38 H 4.396403 10.832846 8.828178 7.150602 7.033610 39 H 6.750837 12.823684 10.479607 9.429830 9.302235 40 H 7.147016 11.592873 8.225043 9.030033 8.974405 41 H 4.952221 9.313043 5.952543 6.581591 6.560722 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934876 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573566 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633253 12.040081 16 C 4.445002 3.841558 3.550349 5.556355 12.880228 17 C 5.146780 4.463728 4.539430 6.594201 13.657850 18 C 5.860956 4.693954 5.039346 6.832644 13.623555 19 C 5.831825 4.216090 4.589355 6.116189 12.863785 20 C 5.183930 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987650 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379370 2.436601 5.387306 26 C 11.302861 10.504698 9.466726 3.717020 4.829369 27 C 12.620543 11.724577 10.732512 4.857053 3.506603 28 C 13.025909 11.906320 11.031452 5.057774 2.591640 29 C 12.175812 10.895318 10.119527 4.211406 3.510483 30 C 10.806828 9.575260 8.769488 2.826846 4.831882 31 C 14.429432 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248038 4.192471 3.664905 5.766899 13.117376 35 H 6.708375 5.605411 6.057638 7.738239 14.259495 36 H 6.276098 4.755605 4.183011 2.555967 9.718814 37 H 9.202064 8.887578 7.683287 3.342425 7.709904 38 H 11.150878 10.565641 9.441606 4.076594 5.628884 39 H 13.420818 12.631414 11.591407 5.821712 3.485850 40 H 12.672208 11.238955 10.569587 4.849336 3.492372 41 H 10.207564 8.825127 8.124713 2.459589 5.652562 42 H 4.202418 2.488932 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950826 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837068 5.532014 3.586190 2.569010 3.606992 23 C 8.837604 7.201412 5.657068 4.737060 5.834841 24 C 9.032482 7.622653 5.701280 4.792940 5.749093 25 C 10.393785 9.047217 7.018451 6.159527 7.020459 26 C 11.505094 10.018637 8.138319 7.296594 8.232909 27 C 12.768981 11.340394 9.372327 8.554133 9.425875 28 C 13.030897 11.778282 9.630710 8.835299 9.574732 29 C 12.066859 10.970585 8.710256 7.928056 8.560070 30 C 10.724691 9.600484 7.370379 6.555481 7.230845 31 C 14.403405 13.185920 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458336 3.708589 3.815213 2.793459 2.178474 35 H 6.030673 6.685749 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795841 38 H 11.479887 9.854677 8.181434 7.345160 8.375073 39 H 13.639146 12.127629 10.254018 9.444008 10.360508 40 H 12.455059 11.509492 9.161631 8.420351 8.929415 41 H 10.015137 9.052803 6.731876 5.939046 6.489727 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677843 4.976983 4.248975 2.985236 22 C 4.478407 5.648291 6.066003 5.453520 4.276331 23 C 6.414827 7.599952 8.195519 7.750001 6.646290 24 C 6.522311 7.602229 7.965671 7.355244 6.286821 25 C 7.824282 8.813557 9.054558 8.386442 7.395042 26 C 8.948055 9.972125 10.306067 9.706572 8.708563 27 C 10.170829 11.131183 11.372697 10.731531 9.789337 28 C 10.405973 11.265322 11.335177 10.603482 9.740468 29 C 9.463363 10.259795 10.215267 9.413782 8.590332 30 C 8.139165 8.994085 9.019268 8.233899 7.342185 31 C 11.764648 12.575361 12.582898 11.833416 11.022362 32 H 4.978373 5.210651 5.469861 5.366280 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269027 8.457563 9.132160 8.759012 7.673572 38 H 8.995107 10.087455 10.560448 10.047019 9.007833 39 H 11.054650 12.038450 12.340184 11.740861 10.788582 40 H 9.878072 10.576897 10.391081 9.527946 8.793545 41 H 7.470063 8.258128 8.169956 7.312042 6.456548 42 H 4.058592 5.018402 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363855 33 H 4.658939 5.297146 6.655077 7.248934 8.694848 34 H 3.871666 4.586695 6.227144 6.565214 7.933191 35 H 6.002440 7.045575 9.117713 8.853348 9.876892 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129686 5.934279 7.125802 43 H 2.781764 3.515347 5.260542 5.426778 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507017 13.754069 13.966705 12.958659 11.631228 33 H 9.553117 10.903739 11.457986 10.760067 9.390044 34 H 8.942498 10.221637 10.597870 9.768390 8.423473 35 H 11.123508 12.141559 12.048848 10.912894 9.774444 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330188 9.478077 9.586083 8.564376 7.279379 43 H 7.750513 8.999310 9.356090 8.542904 7.218623 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876815 4.161835 0.000000 34 H 11.984020 5.188041 3.807683 0.000000 35 H 13.251138 6.130481 7.322921 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972090 10.037498 38 H 4.578455 12.512349 9.285228 8.859436 11.408412 39 H 2.670361 14.643648 11.625353 11.037495 13.110011 40 H 2.673952 13.296045 11.386272 10.283985 11.029133 41 H 4.597553 10.875814 8.953657 7.868368 8.912690 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612445 2.219630 0.000000 39 H 8.326379 4.667927 2.453911 0.000000 40 H 6.535482 6.329188 4.958635 4.302111 0.000000 41 H 4.103083 4.794028 4.298844 4.958024 2.482135 42 H 2.680801 7.106746 8.503043 10.412384 8.899891 43 H 3.325794 6.093721 7.711565 9.822804 9.072601 41 42 43 41 H 0.000000 42 H 6.535915 0.000000 43 H 6.700793 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680744616 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2875. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3053 2925. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000473 0.000000022 0.000000029 2 9 -0.000000765 -0.000000513 0.000000362 3 9 -0.000000734 0.000000066 -0.000000181 4 8 -0.000000024 0.000000043 -0.000000061 5 1 0.000000034 -0.000000093 0.000000098 6 7 -0.000000548 0.000000356 -0.000000399 7 7 -0.000000726 0.000000362 -0.000000412 8 7 -0.000000447 0.000000339 -0.000000393 9 7 0.000000244 -0.000000014 0.000000019 10 7 0.000001058 -0.000000178 0.000000309 11 6 -0.000000774 0.000000367 -0.000000414 12 6 -0.000000311 0.000000346 -0.000000363 13 6 -0.000000308 0.000000323 -0.000000330 14 6 -0.000000205 0.000000098 -0.000000108 15 6 -0.000000481 -0.000000076 0.000000030 16 6 -0.000000495 -0.000000224 0.000000143 17 6 -0.000000745 -0.000000394 0.000000234 18 6 -0.000000977 -0.000000358 0.000000217 19 6 -0.000000935 -0.000000205 0.000000101 20 6 -0.000000697 -0.000000061 -0.000000022 21 6 -0.000000112 0.000000078 -0.000000081 22 6 0.000000169 0.000000021 0.000000020 23 6 0.000000692 -0.000000003 0.000000100 24 6 0.000000548 -0.000000036 0.000000123 25 6 0.000000636 -0.000000059 0.000000127 26 6 0.000000951 -0.000000074 0.000000177 27 6 0.000001038 -0.000000096 0.000000227 28 6 0.000000859 -0.000000118 0.000000229 29 6 0.000000577 -0.000000114 0.000000184 30 6 0.000000460 -0.000000082 0.000000135 31 6 0.000000979 -0.000000165 0.000000246 32 1 -0.000000993 0.000000371 -0.000000463 33 1 -0.000000101 0.000000354 -0.000000332 34 1 -0.000000339 -0.000000231 0.000000169 35 1 -0.000001152 -0.000000499 0.000000311 36 1 -0.000000254 0.000000061 -0.000000091 37 1 0.000000914 -0.000000031 0.000000144 38 1 0.000001091 -0.000000049 0.000000182 39 1 0.000001280 -0.000000109 0.000000255 40 1 0.000000423 -0.000000134 0.000000171 41 1 0.000000238 -0.000000077 0.000000102 42 1 -0.000000441 0.000000360 -0.000000392 43 1 -0.000000102 0.000000427 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 Search for a local minimum. Step number 99 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 99 DE= -1.50D-11 DEPred=-2.56D-12 R= 5.86D+00 Trust test= 5.86D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00084 0.00330 0.00456 0.00493 0.00815 Eigenvalues --- 0.01211 0.01507 0.01542 0.01702 0.01799 Eigenvalues --- 0.01831 0.01892 0.01961 0.02036 0.02068 Eigenvalues --- 0.02076 0.02088 0.02135 0.02138 0.02145 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02251 Eigenvalues --- 0.02307 0.02338 0.02402 0.02493 0.02521 Eigenvalues --- 0.02553 0.03550 0.04349 0.04818 0.04912 Eigenvalues --- 0.05532 0.06239 0.06468 0.07299 0.07367 Eigenvalues --- 0.07749 0.08266 0.09437 0.12551 0.12781 Eigenvalues --- 0.15287 0.15646 0.15849 0.15875 0.15977 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16112 Eigenvalues --- 0.16247 0.16453 0.19088 0.20969 0.22020 Eigenvalues --- 0.22578 0.22950 0.22969 0.23413 0.23683 Eigenvalues --- 0.23873 0.24347 0.24582 0.24894 0.24963 Eigenvalues --- 0.25085 0.25103 0.25479 0.25860 0.26169 Eigenvalues --- 0.27358 0.28561 0.32262 0.33837 0.34287 Eigenvalues --- 0.34363 0.34838 0.34961 0.35244 0.35343 Eigenvalues --- 0.35368 0.35398 0.35452 0.35575 0.35830 Eigenvalues --- 0.35911 0.36059 0.36397 0.36793 0.39917 Eigenvalues --- 0.40462 0.40908 0.41188 0.41933 0.42508 Eigenvalues --- 0.43766 0.43939 0.44680 0.45516 0.45801 Eigenvalues --- 0.46173 0.46624 0.46820 0.47351 0.48927 Eigenvalues --- 0.49299 0.50379 0.51669 0.52449 0.52565 Eigenvalues --- 0.53174 0.54673 0.54917 0.56583 0.57120 Eigenvalues --- 0.60186 0.66461 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.79782736D-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= 8.38093311D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06672 -0.00000 0.00000 -0.00003 -0.00003 -3.06675 D80 0.07443 -0.00000 0.00000 -0.00003 -0.00003 0.07440 D81 0.08715 -0.00000 0.00000 -0.00003 -0.00003 0.08711 D82 -3.05488 -0.00000 0.00000 -0.00003 -0.00003 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.097044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191739 5.345743 7.723919 2 9 0 -0.335881 7.412526 1.483848 3 9 0 2.977726 10.159951 4.812898 4 8 0 2.744291 5.924449 5.047893 5 1 0 1.795659 5.745316 5.010048 6 7 0 5.130062 6.101404 1.596950 7 7 0 4.904444 8.157187 2.514132 8 7 0 4.749718 7.198068 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118790 9.171744 15.934264 11 6 0 5.130450 7.448882 1.423891 12 6 0 4.882317 5.982331 2.886135 13 6 0 4.434283 7.540916 4.813508 14 6 0 2.940654 7.315773 5.143662 15 6 0 2.029509 8.098630 4.136099 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444858 8.101586 2.330084 18 6 0 0.410449 9.499359 2.324945 19 6 0 1.256405 10.162268 3.182618 20 6 0 2.068631 9.490680 4.049209 21 6 0 2.590314 7.835849 6.478409 22 6 0 2.218647 7.113597 7.600824 23 6 0 1.744048 5.493610 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071975 6.430091 12.141084 27 6 0 0.716479 6.904109 13.393316 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737155 9.171743 12.529731 30 6 0 1.092094 8.687490 11.281701 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308374 7.923461 0.468534 33 1 0 4.790170 5.064141 3.447899 34 1 0 1.201964 6.313917 3.200300 35 1 0 -0.324873 10.004641 1.700618 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571497 4.612064 9.951380 38 1 0 1.206148 5.361704 12.008392 39 1 0 0.571424 6.216457 14.219320 40 1 0 0.605396 10.236668 12.688011 41 1 0 1.241887 9.368536 10.451447 42 1 0 4.693416 8.588163 4.956368 43 1 0 5.024717 6.919660 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622131 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608013 4.760737 4.200624 4.229331 10 N 9.348080 14.558726 11.586619 11.715598 11.607929 11 C 7.262889 5.466780 4.844531 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485635 17 C 6.303945 1.341817 4.100811 4.172986 3.815611 18 C 7.040912 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603092 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359070 6.623886 4.437163 4.346876 24 C 2.558909 8.498962 6.086600 4.896956 4.846846 25 C 3.991258 9.719092 7.085328 6.355388 6.282187 26 C 4.684125 10.794625 8.440737 7.305181 7.200299 27 C 6.061927 11.966678 9.451842 8.643948 8.531507 28 C 6.765337 12.172733 9.302933 9.132774 9.036691 29 C 6.312679 11.236449 8.096062 8.399488 8.331054 30 C 5.003430 9.983115 6.897040 7.016018 6.963119 31 C 8.189641 13.479574 10.544945 10.557167 10.454000 32 H 8.306543 5.757563 5.413623 5.616146 6.140752 33 H 5.011535 5.970662 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019901 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120295 7.691588 5.209797 5.074571 38 H 4.396403 10.832810 8.828182 7.150603 7.033598 39 H 6.750837 12.823652 10.479609 9.429830 9.302226 40 H 7.147017 11.592888 8.225037 9.030034 8.974413 41 H 4.952221 9.313064 5.952537 6.581592 6.560732 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934881 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945981 4.633251 12.040077 16 C 4.445003 3.841559 3.550350 5.556351 12.880222 17 C 5.146781 4.463729 4.539431 6.594195 13.657842 18 C 5.860957 4.693954 5.039347 6.832639 13.623546 19 C 5.831825 4.216090 4.589355 6.116185 12.863778 20 C 5.183930 3.489484 3.577874 5.029387 12.088882 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835198 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303782 9.337190 8.379373 2.436601 5.387307 26 C 11.302870 10.504707 9.466737 3.717021 4.829369 27 C 12.620551 11.724585 10.732521 4.857054 3.506603 28 C 13.025911 11.906321 11.031454 5.057774 2.591640 29 C 12.175809 10.895312 10.119522 4.211405 3.510483 30 C 10.806824 9.575254 8.769482 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766895 13.117371 35 H 6.708377 5.605412 6.057639 7.738233 14.259483 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202067 8.887581 7.683290 3.342425 7.709906 38 H 11.150892 10.565656 9.441624 4.076596 5.628884 39 H 13.420829 12.631426 11.591420 5.821713 3.485850 40 H 12.672200 11.238944 10.569576 4.849334 3.492372 41 H 10.207555 8.825114 8.124700 2.459586 5.652562 42 H 4.202418 2.488932 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588704 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606990 23 C 8.837606 7.201416 5.657072 4.737060 5.834837 24 C 9.032484 7.622656 5.701284 4.792940 5.749090 25 C 10.393787 9.047221 7.018454 6.159527 7.020456 26 C 11.505102 10.018647 8.138331 7.296596 8.232902 27 C 12.768988 11.340403 9.372337 8.554135 9.425868 28 C 13.030898 11.778284 9.630713 8.835299 9.574728 29 C 12.066854 10.970582 8.710250 7.928055 8.560070 30 C 10.724686 9.600480 7.370372 6.555480 7.230846 31 C 14.403405 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921923 6.570499 5.683203 6.795838 38 H 11.479901 9.854694 8.181454 7.345164 8.375063 39 H 13.639157 12.127642 10.254033 9.444010 10.360499 40 H 12.455050 11.509484 9.161619 8.420348 8.929418 41 H 10.015126 9.052793 6.731860 5.939043 6.489732 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648287 6.065999 5.453517 4.276329 23 C 6.414821 7.599945 8.195512 7.749995 6.646287 24 C 6.522306 7.602222 7.965664 7.355239 6.286818 25 C 7.824276 8.813549 9.054549 8.386436 7.395038 26 C 8.948040 9.972106 10.306047 9.706558 8.708557 27 C 10.170815 11.131165 11.372679 10.731518 9.789331 28 C 10.405967 11.265314 11.335168 10.603475 9.740464 29 C 9.463365 10.259799 10.215269 9.413782 8.590331 30 C 8.139169 8.994090 9.019272 8.233901 7.342185 31 C 11.764642 12.575353 12.582889 11.833409 11.022358 32 H 4.978374 5.210651 5.469861 5.366280 5.076746 33 H 4.276859 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863163 4.850812 3.889882 2.679488 37 H 7.269021 8.457555 9.132152 8.759007 7.673569 38 H 8.995086 10.087426 10.560421 10.047002 9.007825 39 H 11.054631 12.038424 12.340159 11.740844 10.788574 40 H 9.878081 10.576909 10.391091 9.527951 8.793546 41 H 7.470076 8.258144 8.169972 7.312051 6.456552 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363857 33 H 4.658940 5.297148 6.655082 7.248938 8.694852 34 H 3.871665 4.586692 6.227138 6.565209 7.933185 35 H 6.002438 7.045570 9.117704 8.853339 9.876882 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763624 4.059790 2.664935 2.146930 42 H 2.702892 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515351 5.260548 5.426784 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507024 13.754075 13.966706 12.958654 11.631223 33 H 9.553128 10.903749 11.457990 10.760064 9.390041 34 H 8.942483 10.221624 10.597865 9.768393 8.423477 35 H 11.123485 12.141536 12.048837 10.912896 9.774448 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330202 9.478089 9.586086 8.564368 7.279370 43 H 7.750532 8.999327 9.356095 8.542897 7.218615 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188042 3.807685 0.000000 35 H 13.251126 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270454 6.972083 10.037489 38 H 4.578454 12.512362 9.285246 8.859414 11.408378 39 H 2.670362 14.643657 11.625367 11.037476 13.109980 40 H 2.673952 13.296035 11.386265 10.283994 11.029145 41 H 4.597553 10.875804 8.953648 7.868381 8.912708 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729776 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219626 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103076 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503066 10.412401 8.899876 43 H 3.325794 6.093727 7.711596 9.822827 9.072586 41 42 43 41 H 0.000000 42 H 6.535895 0.000000 43 H 6.700773 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681962265 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000029 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2029 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000487 0.000000010 0.000000046 2 9 -0.000000757 -0.000000500 0.000000372 3 9 -0.000000722 0.000000083 -0.000000181 4 8 -0.000000016 0.000000037 -0.000000045 5 1 0.000000033 -0.000000090 0.000000087 6 7 -0.000000527 0.000000360 -0.000000392 7 7 -0.000000737 0.000000340 -0.000000422 8 7 -0.000000438 0.000000331 -0.000000336 9 7 0.000000252 -0.000000011 0.000000048 10 7 0.000001060 -0.000000181 0.000000307 11 6 -0.000000773 0.000000378 -0.000000443 12 6 -0.000000344 0.000000353 -0.000000376 13 6 -0.000000281 0.000000317 -0.000000321 14 6 -0.000000219 0.000000088 -0.000000096 15 6 -0.000000490 -0.000000040 -0.000000005 16 6 -0.000000515 -0.000000223 0.000000133 17 6 -0.000000759 -0.000000376 0.000000234 18 6 -0.000000971 -0.000000379 0.000000212 19 6 -0.000000929 -0.000000225 0.000000099 20 6 -0.000000728 -0.000000068 -0.000000021 21 6 -0.000000099 0.000000036 -0.000000050 22 6 0.000000181 0.000000048 -0.000000024 23 6 0.000000675 -0.000000018 0.000000112 24 6 0.000000515 -0.000000021 0.000000080 25 6 0.000000663 -0.000000063 0.000000140 26 6 0.000000946 -0.000000069 0.000000183 27 6 0.000001068 -0.000000096 0.000000230 28 6 0.000000863 -0.000000122 0.000000222 29 6 0.000000549 -0.000000118 0.000000169 30 6 0.000000458 -0.000000082 0.000000139 31 6 0.000000973 -0.000000159 0.000000254 32 1 -0.000000988 0.000000372 -0.000000465 33 1 -0.000000103 0.000000353 -0.000000331 34 1 -0.000000335 -0.000000225 0.000000165 35 1 -0.000001144 -0.000000500 0.000000308 36 1 -0.000000252 0.000000065 -0.000000097 37 1 0.000000920 -0.000000036 0.000000147 38 1 0.000001104 -0.000000048 0.000000187 39 1 0.000001288 -0.000000106 0.000000260 40 1 0.000000414 -0.000000136 0.000000172 41 1 0.000000223 -0.000000077 0.000000095 42 1 -0.000000442 0.000000366 -0.000000385 43 1 -0.000000105 0.000000430 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000012 Search for a local minimum. Step number 100 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 22 100 DE= 3.55D-11 DEPred=-2.10D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 --- 0.00090 0.00328 0.00454 0.00482 0.00812 Eigenvalues --- 0.01211 0.01510 0.01542 0.01702 0.01798 Eigenvalues --- 0.01831 0.01894 0.01953 0.02035 0.02068 Eigenvalues --- 0.02076 0.02088 0.02138 0.02140 0.02149 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02261 Eigenvalues --- 0.02306 0.02338 0.02401 0.02492 0.02521 Eigenvalues --- 0.02554 0.03550 0.04354 0.04809 0.04910 Eigenvalues --- 0.05530 0.06239 0.06463 0.07291 0.07333 Eigenvalues --- 0.07743 0.08265 0.09436 0.12529 0.12750 Eigenvalues --- 0.15241 0.15646 0.15844 0.15874 0.15977 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16112 Eigenvalues --- 0.16249 0.16450 0.19073 0.20945 0.22018 Eigenvalues --- 0.22579 0.22946 0.22953 0.23411 0.23682 Eigenvalues --- 0.23874 0.24345 0.24584 0.24891 0.24967 Eigenvalues --- 0.25087 0.25103 0.25485 0.25860 0.26167 Eigenvalues --- 0.27364 0.28565 0.32261 0.33837 0.34281 Eigenvalues --- 0.34361 0.34838 0.34961 0.35243 0.35344 Eigenvalues --- 0.35368 0.35396 0.35452 0.35575 0.35831 Eigenvalues --- 0.35912 0.36061 0.36396 0.36785 0.39924 Eigenvalues --- 0.40486 0.40863 0.41188 0.41925 0.42507 Eigenvalues --- 0.43749 0.43939 0.44674 0.45515 0.45809 Eigenvalues --- 0.46181 0.46619 0.46819 0.47342 0.48946 Eigenvalues --- 0.49307 0.50364 0.51671 0.52454 0.52585 Eigenvalues --- 0.53149 0.54666 0.54885 0.56581 0.57108 Eigenvalues --- 0.60183 0.66446 1.26860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.31490480D-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= 8.96975643D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003255 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 -0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 -0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 -0.00000 1.02252 D45 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-3.05491 0.00000 0.00000 0.00005 0.00005 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.225985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191724 5.345743 7.723916 2 9 0 -0.335872 7.412551 1.483832 3 9 0 2.977737 10.159951 4.812902 4 8 0 2.744274 5.924450 5.047891 5 1 0 1.795640 5.745323 5.010044 6 7 0 5.130057 6.101390 1.596955 7 7 0 4.904452 8.157174 2.514139 8 7 0 4.749715 7.198056 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171739 15.934269 11 6 0 5.130456 7.448868 1.423898 12 6 0 4.882306 5.982318 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210868 7.396436 3.246451 17 6 0 0.444867 8.101606 2.330073 18 6 0 0.410469 9.499378 2.324935 19 6 0 1.256425 10.162281 3.182613 20 6 0 2.068642 9.490686 4.049208 21 6 0 2.590306 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600823 23 6 0 1.744038 5.493610 9.349323 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072032 6.430094 12.141098 27 6 0 0.716538 6.904111 13.393332 28 6 0 0.546418 8.280089 13.593529 29 6 0 0.737102 9.171736 12.529721 30 6 0 1.092040 8.687485 11.281691 31 6 0 0.179511 8.772716 14.884716 32 1 0 5.308387 7.923447 0.468542 33 1 0 4.790149 5.064128 3.447903 34 1 0 1.201958 6.313930 3.200290 35 1 0 -0.324846 10.004666 1.700604 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571481 4.612065 9.951379 38 1 0 1.206253 5.361712 12.008417 39 1 0 0.571529 6.216462 14.219346 40 1 0 0.605300 10.236658 12.687992 41 1 0 1.241790 9.368529 10.451426 42 1 0 4.693417 8.588150 4.956373 43 1 0 5.024705 6.919644 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042662 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622127 5.607736 4.199074 4.784798 7 N 6.511898 5.392308 3.606613 4.008906 4.659536 8 N 5.312744 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608023 4.760737 4.200624 4.229332 10 N 9.348079 14.558743 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844534 4.599026 5.184931 12 C 5.572122 5.589402 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485637 17 C 6.303953 1.341817 4.100811 4.172986 3.815613 18 C 7.040920 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359085 6.623885 4.437163 4.346880 24 C 2.558908 8.498976 6.086599 4.896956 4.846849 25 C 3.991258 9.719107 7.085329 6.355388 6.282189 26 C 4.684125 10.794663 8.440735 7.305181 7.200310 27 C 6.061926 11.966714 9.451840 8.643948 8.531516 28 C 6.765336 12.172749 9.302935 9.132773 9.036693 29 C 6.312678 11.236443 8.096067 8.399488 8.331048 30 C 5.003429 9.983106 6.897045 7.016017 6.963111 31 C 8.189640 13.479590 10.544948 10.557166 10.454001 32 H 8.306540 5.757560 5.413626 5.616147 6.140754 33 H 5.011528 5.970658 5.578124 2.736005 3.445489 34 H 4.730773 2.553061 4.532745 2.438044 1.987707 35 H 8.019911 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120310 7.691588 5.209797 5.074575 38 H 4.396402 10.832865 8.828175 7.150602 7.033616 39 H 6.750837 12.823702 10.479606 9.429830 9.302240 40 H 7.147016 11.592867 8.225046 9.030033 8.974401 41 H 4.952220 9.313034 5.952547 6.581590 6.560717 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934872 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040083 16 C 4.445000 3.841558 3.550348 5.556358 12.880232 17 C 5.146778 4.463727 4.539429 6.594204 13.657856 18 C 5.860955 4.693953 5.039345 6.832648 13.623562 19 C 5.831824 4.216090 4.589355 6.116192 12.863791 20 C 5.183930 3.489486 3.577875 5.029391 12.088889 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896393 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882296 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337188 8.379368 2.436602 5.387306 26 C 11.302856 10.504694 9.466720 3.717019 4.829369 27 C 12.620539 11.724573 10.732507 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175814 10.895321 10.119530 4.211406 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664904 5.766902 13.117379 35 H 6.708373 5.605410 6.057637 7.738244 14.259504 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683285 3.342425 7.709902 38 H 11.150870 10.565632 9.441597 4.076593 5.628885 39 H 13.420811 12.631408 11.591399 5.821711 3.485850 40 H 12.672212 11.238961 10.569592 4.849337 3.492372 41 H 10.207569 8.825134 8.124719 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000502 43 H 3.981716 3.227253 2.077635 4.588698 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950825 3.587049 2.568665 1.398115 17 C 4.816842 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837603 7.201410 5.657065 4.737060 5.834843 24 C 9.032481 7.622651 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018449 6.159527 7.020462 26 C 11.505090 10.018631 8.138312 7.296593 8.232914 27 C 12.768977 11.340389 9.372321 8.554133 9.425879 28 C 13.030896 11.778280 9.630709 8.835299 9.574734 29 C 12.066861 10.970587 8.710258 7.928057 8.560070 30 C 10.724693 9.600486 7.370382 6.555482 7.230845 31 C 14.403404 13.185919 11.002252 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458335 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666007 7.921917 6.570494 5.683203 6.795843 38 H 11.479879 9.854667 8.181423 7.345158 8.375079 39 H 13.639140 12.127622 10.254009 9.444007 10.360513 40 H 12.455064 11.509496 9.161637 8.420353 8.929414 41 H 10.015142 9.052808 6.731884 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648294 6.066005 5.453522 4.276332 23 C 6.414831 7.599957 8.195524 7.750004 6.646292 24 C 6.522315 7.602234 7.965676 7.355247 6.286823 25 C 7.824286 8.813562 9.054563 8.386446 7.395044 26 C 8.948063 9.972136 10.306078 9.706579 8.708567 27 C 10.170837 11.131194 11.372709 10.731539 9.789341 28 C 10.405977 11.265328 11.335183 10.603487 9.740471 29 C 9.463363 10.259795 10.215268 9.413783 8.590334 30 C 8.139164 8.994084 9.019268 8.233900 7.342186 31 C 11.764652 12.575367 12.582905 11.833421 11.022365 32 H 4.978372 5.210650 5.469860 5.366280 5.076747 33 H 4.276856 5.418237 6.333570 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269031 8.457568 9.132164 8.759015 7.673574 38 H 8.995119 10.087471 10.560463 10.047029 9.007838 39 H 11.054660 12.038464 12.340199 11.740871 10.788587 40 H 9.878069 10.576893 10.391078 9.527945 8.793545 41 H 7.470058 8.258120 8.169950 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655074 7.248932 8.694846 34 H 3.871667 4.586697 6.227148 6.565217 7.933194 35 H 6.002441 7.045578 9.117719 8.853354 9.876899 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214334 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934277 7.125800 43 H 2.781764 3.515345 5.260538 5.426775 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507014 13.754066 13.966705 12.958662 11.631231 33 H 9.553110 10.903733 11.457984 10.760068 9.390046 34 H 8.942507 10.221645 10.597874 9.768389 8.423472 35 H 11.123522 12.141573 12.048856 10.912895 9.774444 36 H 6.254806 7.323527 7.309470 6.214289 4.917226 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330180 9.478070 9.586082 8.564379 7.279383 43 H 7.750502 8.999301 9.356087 8.542907 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984024 5.188039 3.807680 0.000000 35 H 13.251146 6.130479 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270446 6.972093 10.037504 38 H 4.578455 12.512342 9.285218 8.859449 11.408431 39 H 2.670361 14.643642 11.625344 11.037506 13.110030 40 H 2.673952 13.296050 11.386276 10.283981 11.029129 41 H 4.597553 10.875820 8.953662 7.868362 8.912682 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103086 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503031 10.412374 8.899899 43 H 3.325795 6.093717 7.711549 9.822791 9.072609 41 42 43 41 H 0.000000 42 H 6.535926 0.000000 43 H 6.700804 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680242556 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000044 0.000026 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 893 530. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1933 1807. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 0.000000014 0.000000045 2 9 -0.000000761 -0.000000511 0.000000365 3 9 -0.000000699 0.000000087 -0.000000152 4 8 -0.000000038 0.000000043 -0.000000063 5 1 0.000000039 -0.000000102 0.000000102 6 7 -0.000000556 0.000000356 -0.000000410 7 7 -0.000000725 0.000000354 -0.000000411 8 7 -0.000000456 0.000000346 -0.000000394 9 7 0.000000254 -0.000000001 -0.000000015 10 7 0.000001059 -0.000000180 0.000000306 11 6 -0.000000770 0.000000367 -0.000000409 12 6 -0.000000296 0.000000351 -0.000000366 13 6 -0.000000329 0.000000312 -0.000000333 14 6 -0.000000171 0.000000152 -0.000000130 15 6 -0.000000477 -0.000000136 0.000000053 16 6 -0.000000486 -0.000000214 0.000000148 17 6 -0.000000741 -0.000000379 0.000000228 18 6 -0.000000972 -0.000000349 0.000000229 19 6 -0.000000969 -0.000000195 0.000000061 20 6 -0.000000727 -0.000000086 -0.000000040 21 6 -0.000000118 0.000000076 -0.000000111 22 6 0.000000153 0.000000023 0.000000058 23 6 0.000000696 -0.000000013 0.000000080 24 6 0.000000550 -0.000000053 0.000000128 25 6 0.000000632 -0.000000054 0.000000134 26 6 0.000000949 -0.000000083 0.000000180 27 6 0.000001028 -0.000000087 0.000000239 28 6 0.000000856 -0.000000122 0.000000241 29 6 0.000000579 -0.000000111 0.000000198 30 6 0.000000465 -0.000000079 0.000000130 31 6 0.000000986 -0.000000171 0.000000230 32 1 -0.000000994 0.000000370 -0.000000460 33 1 -0.000000101 0.000000351 -0.000000327 34 1 -0.000000342 -0.000000224 0.000000175 35 1 -0.000001143 -0.000000509 0.000000324 36 1 -0.000000254 0.000000065 -0.000000090 37 1 0.000000913 -0.000000029 0.000000142 38 1 0.000001087 -0.000000048 0.000000182 39 1 0.000001278 -0.000000106 0.000000249 40 1 0.000000427 -0.000000135 0.000000171 41 1 0.000000242 -0.000000075 0.000000102 42 1 -0.000000437 0.000000355 -0.000000393 43 1 -0.000000101 0.000000428 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 101 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 101 DE= -5.37D-11 DEPred=-5.23D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 Eigenvalues --- 0.00083 0.00329 0.00457 0.00494 0.00814 Eigenvalues --- 0.01214 0.01507 0.01542 0.01702 0.01799 Eigenvalues --- 0.01832 0.01891 0.01963 0.02036 0.02068 Eigenvalues --- 0.02076 0.02086 0.02133 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02249 Eigenvalues --- 0.02307 0.02338 0.02403 0.02493 0.02521 Eigenvalues --- 0.02554 0.03549 0.04356 0.04820 0.04914 Eigenvalues --- 0.05532 0.06247 0.06470 0.07299 0.07370 Eigenvalues --- 0.07749 0.08268 0.09437 0.12604 0.12787 Eigenvalues --- 0.15299 0.15637 0.15847 0.15875 0.15978 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16106 Eigenvalues --- 0.16255 0.16456 0.19128 0.20972 0.22019 Eigenvalues --- 0.22574 0.22946 0.22959 0.23401 0.23681 Eigenvalues --- 0.23873 0.24347 0.24587 0.24894 0.24964 Eigenvalues --- 0.25088 0.25105 0.25480 0.25860 0.26166 Eigenvalues --- 0.27362 0.28558 0.32260 0.33825 0.34274 Eigenvalues --- 0.34360 0.34866 0.34962 0.35244 0.35344 Eigenvalues --- 0.35368 0.35398 0.35451 0.35576 0.35832 Eigenvalues --- 0.35911 0.36068 0.36391 0.36844 0.39934 Eigenvalues --- 0.40461 0.40918 0.41200 0.41932 0.42508 Eigenvalues --- 0.43759 0.43978 0.44686 0.45516 0.45815 Eigenvalues --- 0.46168 0.46622 0.46820 0.47352 0.48939 Eigenvalues --- 0.49333 0.50378 0.51674 0.52461 0.52560 Eigenvalues --- 0.53190 0.54676 0.54920 0.56596 0.57120 Eigenvalues --- 0.60173 0.66403 1.26867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.69655770D-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= 8.27349712D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003928 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00001 0.00001 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 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D45 0.09683 -0.00000 0.00000 -0.00001 -0.00001 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00001 -0.00001 2.22133 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00001 -0.00001 -3.12380 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00006 -0.00006 -3.06677 D80 0.07445 -0.00000 0.00000 -0.00006 -0.00006 0.07439 D81 0.08717 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-0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.046496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191742 5.345743 7.723919 2 9 0 -0.335882 7.412520 1.483850 3 9 0 2.977723 10.159951 4.812897 4 8 0 2.744295 5.924449 5.047894 5 1 0 1.795663 5.745314 5.010049 6 7 0 5.130063 6.101407 1.596949 7 7 0 4.904443 8.157190 2.514132 8 7 0 4.749719 7.198071 3.451807 9 7 0 1.894002 7.714959 8.751448 10 7 0 -0.118790 9.171745 15.934263 11 6 0 5.130449 7.448885 1.423890 12 6 0 4.882319 5.982334 2.886134 13 6 0 4.434284 7.540919 4.813507 14 6 0 2.940655 7.315773 5.143662 15 6 0 2.029508 8.098629 4.136100 16 6 0 1.210867 7.396420 3.246461 17 6 0 0.444856 8.101582 2.330086 18 6 0 0.410445 9.499354 2.324946 19 6 0 1.256401 10.162265 3.182618 20 6 0 2.068628 9.490678 4.049209 21 6 0 2.590315 7.835849 6.478410 22 6 0 2.218649 7.113597 7.600824 23 6 0 1.744050 5.493609 9.349324 24 6 0 1.636490 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071963 6.430090 12.141081 27 6 0 0.716467 6.904108 13.393313 28 6 0 0.546414 8.280092 13.593526 29 6 0 0.737167 9.171744 12.529733 30 6 0 1.092106 8.687491 11.281704 31 6 0 0.179506 8.772722 14.884711 32 1 0 5.308371 7.923464 0.468533 33 1 0 4.790173 5.064144 3.447899 34 1 0 1.201966 6.313914 3.200301 35 1 0 -0.324878 10.004635 1.700620 36 1 0 2.608067 8.912806 6.609430 37 1 0 1.571500 4.612064 9.951381 38 1 0 1.206126 5.361702 12.008387 39 1 0 0.571402 6.216456 14.219315 40 1 0 0.605417 10.236670 12.688016 41 1 0 1.241908 9.368538 10.451451 42 1 0 4.693415 8.588166 4.956367 43 1 0 5.024719 6.919663 5.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042650 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836997 5.622131 5.607733 4.199074 4.784796 7 N 6.511902 5.392310 3.606609 4.008905 4.659534 8 N 5.312749 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608011 4.760737 4.200624 4.229331 10 N 9.348080 14.558724 11.586618 11.715598 11.607929 11 C 7.262890 5.466780 4.844531 4.599026 5.184929 12 C 5.572129 5.589405 4.979196 3.041004 3.754283 13 C 4.279988 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525168 3.619426 2.367745 2.463604 2.521222 16 C 5.021456 2.345099 3.634915 2.786263 2.485635 17 C 6.303943 1.341817 4.100811 4.172985 3.815610 18 C 7.040910 2.370511 3.635547 5.063719 4.818861 19 C 6.685594 3.603092 2.370816 4.863350 4.810381 20 C 5.540680 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635688 4.198690 2.864931 2.960275 23 C 1.692405 8.359068 6.623886 4.437163 4.346875 24 C 2.558909 8.498960 6.086600 4.896956 4.846846 25 C 3.991259 9.719090 7.085328 6.355388 6.282187 26 C 4.684126 10.794618 8.440738 7.305181 7.200297 27 C 6.061927 11.966672 9.451842 8.643948 8.531505 28 C 6.765337 12.172731 9.302933 9.132774 9.036691 29 C 6.312679 11.236452 8.096061 8.399489 8.331055 30 C 5.003430 9.983118 6.897039 7.016019 6.963121 31 C 8.189641 13.479572 10.544945 10.557167 10.454000 32 H 8.306543 5.757562 5.413622 5.616147 6.140752 33 H 5.011536 5.970662 5.578123 2.736006 3.445490 34 H 4.730764 2.553061 4.532745 2.438044 1.987704 35 H 8.019899 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640196 37 H 2.425813 9.120293 7.691588 5.209797 5.074570 38 H 4.396403 10.832799 8.828184 7.150603 7.033595 39 H 6.750837 12.823642 10.479610 9.429830 9.302224 40 H 7.147017 11.592894 8.225035 9.030034 8.974416 41 H 4.952221 9.313072 5.952535 6.581592 6.560736 42 H 4.942775 6.223692 2.331243 3.301944 4.059760 43 H 3.934883 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939917 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600420 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333078 13 C 3.592012 2.426513 1.439191 4.689425 12.126884 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477680 3.301433 2.945981 4.633250 12.040076 16 C 4.445002 3.841559 3.550349 5.556350 12.880221 17 C 5.146780 4.463729 4.539431 6.594194 13.657840 18 C 5.860957 4.693954 5.039347 6.832638 13.623544 19 C 5.831824 4.216090 4.589355 6.116184 12.863776 20 C 5.183929 3.489484 3.577874 5.029386 12.088880 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748880 5.846111 4.860843 1.338271 8.896393 23 C 8.481381 7.987653 6.835199 2.305284 7.769188 24 C 8.882300 8.031641 7.017604 1.342297 6.858233 25 C 10.303783 9.337191 8.379374 2.436601 5.387307 26 C 11.302873 10.504710 9.466740 3.717021 4.829369 27 C 12.620553 11.724587 10.732524 4.857054 3.506603 28 C 13.025911 11.906321 11.031455 5.057774 2.591640 29 C 12.175807 10.895310 10.119521 4.211404 3.510483 30 C 10.806822 9.575252 8.769480 2.826844 4.831882 31 C 14.429434 13.256514 12.412803 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598657 14.031380 34 H 4.248040 4.192472 3.664906 5.766895 13.117370 35 H 6.708376 5.605412 6.057639 7.738231 14.259481 36 H 6.276097 4.755604 4.183010 2.555967 9.718813 37 H 9.202068 8.887581 7.683291 3.342425 7.709907 38 H 11.150897 10.565661 9.441630 4.076597 5.628884 39 H 13.420833 12.631429 11.591424 5.821713 3.485850 40 H 12.672197 11.238940 10.569573 4.849334 3.492372 41 H 10.207552 8.825110 8.124696 2.459585 5.652562 42 H 4.202418 2.488932 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588705 11.855930 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322920 3.950827 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430598 3.845116 2.401129 20 C 4.520615 4.645221 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837069 5.532016 3.586193 2.569010 3.606990 23 C 8.837607 7.201417 5.657073 4.737060 5.834837 24 C 9.032485 7.622657 5.701285 4.792940 5.749089 25 C 10.393787 9.047221 7.018455 6.159527 7.020455 26 C 11.505104 10.018650 8.138334 7.296597 8.232900 27 C 12.768990 11.340406 9.372340 8.554135 9.425866 28 C 13.030898 11.778285 9.630713 8.835299 9.574727 29 C 12.066852 10.970580 8.710248 7.928054 8.560070 30 C 10.724684 9.600478 7.370370 6.555479 7.230846 31 C 14.403405 13.185923 11.002256 10.229110 10.927468 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905595 2.193081 2.667391 37 H 9.666011 7.921924 6.570500 5.683203 6.795837 38 H 11.479905 9.854699 8.181461 7.345165 8.375061 39 H 13.639160 12.127646 10.254037 9.444011 10.360496 40 H 12.455046 11.509481 9.161615 8.420347 8.929419 41 H 10.015122 9.052790 6.731855 5.939042 6.489734 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677841 4.976981 4.248974 2.985236 22 C 4.478403 5.648286 6.065998 5.453517 4.276329 23 C 6.414819 7.599943 8.195510 7.749994 6.646287 24 C 6.522305 7.602221 7.965662 7.355237 6.286817 25 C 7.824274 8.813547 9.054548 8.386434 7.395037 26 C 8.948036 9.972100 10.306042 9.706555 8.708555 27 C 10.170811 11.131160 11.372673 10.731514 9.789329 28 C 10.405966 11.265312 11.335166 10.603474 9.740463 29 C 9.463367 10.259800 10.215271 9.413782 8.590331 30 C 8.139170 8.994092 9.019274 8.233902 7.342185 31 C 11.764641 12.575352 12.582887 11.833407 11.022357 32 H 4.978374 5.210651 5.469861 5.366280 5.076745 33 H 4.276859 5.418239 6.333572 6.208765 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944763 4.863163 4.850812 3.889883 2.679489 37 H 7.269020 8.457553 9.132150 8.759005 7.673568 38 H 8.995080 10.087418 10.560413 10.046997 9.007823 39 H 11.054626 12.038417 12.340152 11.740839 10.788571 40 H 9.878084 10.576913 10.391095 9.527954 8.793547 41 H 7.470080 8.258151 8.169978 7.312055 6.456554 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732442 3.020365 2.508478 1.400832 27 C 7.224634 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330051 5.216518 4.266619 2.795670 29 C 6.468175 5.543005 4.965631 3.756592 2.421155 30 C 5.103093 4.158740 3.789459 2.477886 1.401273 31 C 8.795205 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873046 10.022688 11.363857 33 H 4.658940 5.297149 6.655083 7.248940 8.694853 34 H 3.871665 4.586691 6.227137 6.565207 7.933184 35 H 6.002438 7.045569 9.117702 8.853337 9.876880 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939566 38 H 6.214341 4.849841 2.716133 2.745963 2.165689 39 H 8.162111 6.879150 5.061069 4.654552 3.405393 40 H 6.947155 6.183496 5.911004 4.625114 3.405616 41 H 4.466811 3.763623 4.059791 2.664935 2.146930 42 H 2.702892 3.910495 6.129691 5.934283 7.125806 43 H 2.781765 3.515351 5.260550 5.426786 6.739649 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507026 13.754077 13.966706 12.958653 11.631221 33 H 9.553131 10.903753 11.457991 10.760063 9.390040 34 H 8.942479 10.221620 10.597864 9.768394 8.423479 35 H 11.123478 12.141529 12.048834 10.912898 9.774450 36 H 6.254811 7.323530 7.309469 6.214282 4.917220 37 H 2.889558 4.222730 5.269768 5.304215 4.313779 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330206 9.478092 9.586086 8.564365 7.279367 43 H 7.750537 8.999332 9.356096 8.542895 7.218612 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876820 4.161834 0.000000 34 H 11.984014 5.188042 3.807684 0.000000 35 H 13.251124 6.130482 7.322922 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716996 7.270455 6.972082 10.037486 38 H 4.578454 12.512366 9.285252 8.859408 11.408369 39 H 2.670362 14.643660 11.625371 11.037471 13.109971 40 H 2.673952 13.296032 11.386263 10.283998 11.029150 41 H 4.597553 10.875800 8.953644 7.868386 8.912715 42 H 10.907863 4.578281 3.834523 4.521748 6.147320 43 H 10.729777 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612452 2.219625 0.000000 39 H 8.326383 4.667926 2.453911 0.000000 40 H 6.535474 6.329193 4.958635 4.302111 0.000000 41 H 4.103073 4.794033 4.298845 4.958023 2.482135 42 H 2.680800 7.106751 8.503073 10.412407 8.899870 43 H 3.325794 6.093729 7.711606 9.822835 9.072580 41 42 43 41 H 0.000000 42 H 6.535889 0.000000 43 H 6.700766 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3682352957 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000053 -0.000031 0.000018 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3329 2666. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 Conv=0.13D-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 0.000000498 -0.000000000 0.000000061 2 9 -0.000000746 -0.000000493 0.000000383 3 9 -0.000000674 0.000000120 -0.000000144 4 8 -0.000000022 0.000000016 -0.000000044 5 1 0.000000042 -0.000000089 0.000000085 6 7 -0.000000519 0.000000359 -0.000000391 7 7 -0.000000747 0.000000326 -0.000000423 8 7 -0.000000434 0.000000343 -0.000000317 9 7 0.000000257 -0.000000016 0.000000048 10 7 0.000001062 -0.000000184 0.000000301 11 6 -0.000000770 0.000000383 -0.000000446 12 6 -0.000000351 0.000000354 -0.000000390 13 6 -0.000000288 0.000000304 -0.000000328 14 6 -0.000000201 0.000000136 -0.000000107 15 6 -0.000000480 -0.000000088 0.000000011 16 6 -0.000000530 -0.000000213 0.000000119 17 6 -0.000000763 -0.000000365 0.000000225 18 6 -0.000000972 -0.000000390 0.000000212 19 6 -0.000000949 -0.000000211 0.000000074 20 6 -0.000000774 -0.000000094 -0.000000047 21 6 -0.000000098 0.000000009 -0.000000063 22 6 0.000000169 0.000000065 -0.000000007 23 6 0.000000665 -0.000000014 0.000000111 24 6 0.000000513 -0.000000026 0.000000064 25 6 0.000000668 -0.000000070 0.000000151 26 6 0.000000945 -0.000000072 0.000000160 27 6 0.000001075 -0.000000137 0.000000225 28 6 0.000000866 -0.000000132 0.000000213 29 6 0.000000554 -0.000000089 0.000000135 30 6 0.000000469 -0.000000093 0.000000122 31 6 0.000000952 -0.000000132 0.000000320 32 1 -0.000000988 0.000000372 -0.000000465 33 1 -0.000000104 0.000000351 -0.000000326 34 1 -0.000000334 -0.000000217 0.000000167 35 1 -0.000001136 -0.000000506 0.000000317 36 1 -0.000000250 0.000000076 -0.000000098 37 1 0.000000922 -0.000000028 0.000000143 38 1 0.000001103 -0.000000041 0.000000190 39 1 0.000001283 -0.000000106 0.000000269 40 1 0.000000413 -0.000000127 0.000000179 41 1 0.000000222 -0.000000078 0.000000097 42 1 -0.000000438 0.000000367 -0.000000383 43 1 -0.000000107 0.000000431 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 102 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 102 DE= 4.55D-13 DEPred=-7.05D-12 R=-6.45D-02 Trust test=-6.45D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 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 Eigenvalues --- 0.00088 0.00330 0.00455 0.00484 0.00807 Eigenvalues --- 0.01212 0.01509 0.01542 0.01702 0.01799 Eigenvalues --- 0.01831 0.01895 0.01952 0.02035 0.02068 Eigenvalues --- 0.02076 0.02088 0.02138 0.02140 0.02149 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02261 Eigenvalues --- 0.02307 0.02339 0.02401 0.02492 0.02521 Eigenvalues --- 0.02552 0.03546 0.04364 0.04817 0.04913 Eigenvalues --- 0.05531 0.06247 0.06462 0.07289 0.07349 Eigenvalues --- 0.07745 0.08264 0.09435 0.12578 0.12762 Eigenvalues --- 0.15276 0.15640 0.15839 0.15874 0.15978 Eigenvalues --- 0.15991 0.16004 0.16007 0.16029 0.16106 Eigenvalues --- 0.16261 0.16464 0.19084 0.20951 0.22017 Eigenvalues --- 0.22580 0.22943 0.22951 0.23392 0.23679 Eigenvalues --- 0.23875 0.24345 0.24590 0.24890 0.24970 Eigenvalues --- 0.25084 0.25105 0.25487 0.25860 0.26152 Eigenvalues --- 0.27366 0.28573 0.32266 0.33895 0.34258 Eigenvalues --- 0.34355 0.34856 0.34963 0.35243 0.35345 Eigenvalues --- 0.35367 0.35397 0.35453 0.35576 0.35833 Eigenvalues --- 0.35917 0.36071 0.36378 0.36798 0.39939 Eigenvalues --- 0.40491 0.40892 0.41218 0.41919 0.42508 Eigenvalues --- 0.43761 0.43969 0.44671 0.45518 0.45830 Eigenvalues --- 0.46197 0.46620 0.46819 0.47343 0.48969 Eigenvalues --- 0.49328 0.50378 0.51662 0.52458 0.52619 Eigenvalues --- 0.53163 0.54678 0.54901 0.56585 0.57112 Eigenvalues --- 0.60167 0.66486 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.80807554D-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= 8.75635137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 -0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 0.00000 0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 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-0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12380 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06677 0.00000 0.00000 0.00004 0.00004 -3.06672 D80 0.07439 0.00000 0.00000 0.00004 0.00004 0.07443 D81 0.08710 0.00000 0.00000 0.00004 0.00004 0.08715 D82 -3.05492 0.00000 0.00000 0.00004 0.00004 -3.05488 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.659788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191730 5.345743 7.723917 2 9 0 -0.335876 7.412542 1.483838 3 9 0 2.977733 10.159951 4.812901 4 8 0 2.744280 5.924449 5.047891 5 1 0 1.795648 5.745320 5.010045 6 7 0 5.130059 6.101395 1.596953 7 7 0 4.904449 8.157179 2.514136 8 7 0 4.749716 7.198060 3.451811 9 7 0 1.893998 7.714960 8.751448 10 7 0 -0.118786 9.171741 15.934267 11 6 0 5.130454 7.448874 1.423895 12 6 0 4.882310 5.982323 2.886137 13 6 0 4.434280 7.540909 4.813510 14 6 0 2.940649 7.315773 5.143661 15 6 0 2.029509 8.098634 4.136097 16 6 0 1.210867 7.396432 3.246455 17 6 0 0.444863 8.101599 2.330078 18 6 0 0.410461 9.499371 2.324939 19 6 0 1.256417 10.162276 3.182615 20 6 0 2.068638 9.490684 4.049209 21 6 0 2.590309 7.835848 6.478409 22 6 0 2.218642 7.113597 7.600823 23 6 0 1.744041 5.493610 9.349323 24 6 0 1.636487 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072011 6.430093 12.141093 27 6 0 0.716516 6.904110 13.393326 28 6 0 0.546416 8.280090 13.593528 29 6 0 0.737122 9.171739 12.529724 30 6 0 1.092060 8.687487 11.281694 31 6 0 0.179509 8.772718 14.884714 32 1 0 5.308382 7.923452 0.468539 33 1 0 4.790157 5.064133 3.447901 34 1 0 1.201961 6.313925 3.200294 35 1 0 -0.324857 10.004657 1.700610 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571487 4.612065 9.951379 38 1 0 1.206214 5.361709 12.008408 39 1 0 0.571490 6.216460 14.219337 40 1 0 0.605335 10.236662 12.687999 41 1 0 1.241826 9.368531 10.451433 42 1 0 4.693417 8.588154 4.956371 43 1 0 5.024709 6.919650 5.492261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042658 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771578 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622130 5.607736 4.199074 4.784798 7 N 6.511899 5.392309 3.606611 4.008905 4.659535 8 N 5.312746 5.457304 3.710160 2.862050 3.642124 9 N 2.599548 7.608019 4.760737 4.200624 4.229332 10 N 9.348080 14.558736 11.586621 11.715598 11.607930 11 C 7.262887 5.466779 4.844533 4.599026 5.184930 12 C 5.572125 5.589404 4.979197 3.041004 3.754283 13 C 4.279983 5.818727 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525172 3.619426 2.367745 2.463604 2.521223 16 C 5.021463 2.345099 3.634915 2.786263 2.485637 17 C 6.303950 1.341817 4.100811 4.172986 3.815612 18 C 7.040917 2.370511 3.635548 5.063719 4.818863 19 C 6.685599 3.603092 2.370816 4.863350 4.810382 20 C 5.540683 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804092 2.885388 2.392391 2.675423 22 C 1.772339 6.635694 4.198690 2.864931 2.960276 23 C 1.692405 8.359079 6.623885 4.437163 4.346878 24 C 2.558908 8.498971 6.086599 4.896956 4.846848 25 C 3.991258 9.719101 7.085328 6.355388 6.282189 26 C 4.684125 10.794648 8.440735 7.305181 7.200306 27 C 6.061927 11.966701 9.451841 8.643948 8.531513 28 C 6.765336 12.172742 9.302934 9.132773 9.036692 29 C 6.312679 11.236445 8.096065 8.399488 8.331050 30 C 5.003429 9.983109 6.897043 7.016018 6.963114 31 C 8.189640 13.479584 10.544947 10.557167 10.454001 32 H 8.306541 5.757561 5.413625 5.616147 6.140753 33 H 5.011531 5.970660 5.578124 2.736005 3.445489 34 H 4.730770 2.553061 4.532745 2.438044 1.987706 35 H 8.019907 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098300 2.218004 3.374497 3.640195 37 H 2.425814 9.120305 7.691588 5.209798 5.074574 38 H 4.396403 10.832845 8.828178 7.150602 7.033610 39 H 6.750837 12.823683 10.479607 9.429830 9.302235 40 H 7.147016 11.592874 8.225042 9.030033 8.974406 41 H 4.952221 9.313044 5.952543 6.581591 6.560723 42 H 4.942771 6.223691 2.331244 3.301944 4.059760 43 H 3.934876 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573567 14.365310 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633253 12.040081 16 C 4.445002 3.841558 3.550349 5.556355 12.880228 17 C 5.146780 4.463728 4.539430 6.594201 13.657850 18 C 5.860956 4.693954 5.039346 6.832644 13.623555 19 C 5.831825 4.216090 4.589355 6.116189 12.863785 20 C 5.183930 3.489485 3.577875 5.029389 12.088886 21 C 5.769512 4.601516 3.772281 2.380372 9.926583 22 C 6.748878 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987650 6.835194 2.305284 7.769187 24 C 8.882297 8.031638 7.017600 1.342297 6.858233 25 C 10.303780 9.337189 8.379370 2.436601 5.387306 26 C 11.302862 10.504699 9.466726 3.717020 4.829369 27 C 12.620544 11.724577 10.732512 4.857053 3.506603 28 C 13.025909 11.906320 11.031452 5.057774 2.591640 29 C 12.175812 10.895318 10.119527 4.211406 3.510483 30 C 10.806828 9.575260 8.769488 2.826846 4.831882 31 C 14.429432 13.256513 12.412800 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598654 14.031376 34 H 4.248038 4.192471 3.664905 5.766899 13.117376 35 H 6.708375 5.605411 6.057638 7.738239 14.259495 36 H 6.276098 4.755605 4.183011 2.555967 9.718814 37 H 9.202064 8.887578 7.683287 3.342425 7.709904 38 H 11.150878 10.565641 9.441607 4.076594 5.628885 39 H 13.420818 12.631414 11.591407 5.821712 3.485850 40 H 12.672208 11.238954 10.569586 4.849336 3.492372 41 H 10.207564 8.825127 8.124712 2.459589 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000503 43 H 3.981716 3.227254 2.077635 4.588701 11.855925 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816843 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716818 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837068 5.532014 3.586190 2.569010 3.606992 23 C 8.837604 7.201413 5.657068 4.737060 5.834841 24 C 9.032482 7.622653 5.701281 4.792940 5.749093 25 C 10.393785 9.047217 7.018451 6.159527 7.020459 26 C 11.505094 10.018637 8.138319 7.296594 8.232909 27 C 12.768981 11.340394 9.372327 8.554134 9.425875 28 C 13.030897 11.778282 9.630710 8.835299 9.574732 29 C 12.066858 10.970585 8.710255 7.928056 8.560070 30 C 10.724691 9.600484 7.370379 6.555481 7.230845 31 C 14.403405 13.185920 11.002254 10.229111 10.927473 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458336 3.708589 3.815213 2.793459 2.178474 35 H 6.030673 6.685749 6.197546 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921919 6.570496 5.683203 6.795841 38 H 11.479887 9.854677 8.181435 7.345160 8.375073 39 H 13.639146 12.127630 10.254018 9.444008 10.360508 40 H 12.455059 11.509492 9.161630 8.420351 8.929415 41 H 10.015136 9.052803 6.731875 5.939046 6.489727 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976983 4.248975 2.985236 22 C 4.478407 5.648291 6.066003 5.453520 4.276331 23 C 6.414827 7.599952 8.195519 7.750001 6.646290 24 C 6.522311 7.602229 7.965671 7.355244 6.286821 25 C 7.824282 8.813557 9.054558 8.386442 7.395042 26 C 8.948055 9.972125 10.306066 9.706571 8.708563 27 C 10.170829 11.131183 11.372697 10.731531 9.789337 28 C 10.405973 11.265322 11.335176 10.603482 9.740468 29 C 9.463363 10.259796 10.215268 9.413782 8.590332 30 C 8.139165 8.994085 9.019268 8.233900 7.342185 31 C 11.764648 12.575362 12.582898 11.833416 11.022362 32 H 4.978373 5.210651 5.469861 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269028 8.457563 9.132160 8.759012 7.673572 38 H 8.995107 10.087454 10.560447 10.047019 9.007833 39 H 11.054649 12.038449 12.340184 11.740861 10.788582 40 H 9.878073 10.576898 10.391082 9.527946 8.793545 41 H 7.470064 8.258128 8.169957 7.312042 6.456548 42 H 4.058592 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789457 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363855 33 H 4.658939 5.297146 6.655077 7.248935 8.694848 34 H 3.871666 4.586695 6.227145 6.565214 7.933191 35 H 6.002440 7.045575 9.117713 8.853348 9.876892 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214336 4.849838 2.716135 2.745962 2.165688 39 H 8.162108 6.879149 5.061069 4.654552 3.405393 40 H 6.947160 6.183498 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702892 3.910493 6.129686 5.934279 7.125802 43 H 2.781764 3.515347 5.260542 5.426779 6.739641 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507018 13.754069 13.966705 12.958659 11.631228 33 H 9.553117 10.903740 11.457987 10.760067 9.390044 34 H 8.942498 10.221637 10.597870 9.768390 8.423473 35 H 11.123508 12.141558 12.048848 10.912894 9.774444 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304211 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330188 9.478077 9.586083 8.564375 7.279379 43 H 7.750513 8.999311 9.356090 8.542904 7.218623 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876816 4.161835 0.000000 34 H 11.984021 5.188040 3.807683 0.000000 35 H 13.251138 6.130481 7.322921 4.266347 0.000000 36 H 8.625418 6.780935 5.437745 4.511487 5.821570 37 H 6.602002 10.716993 7.270449 6.972090 10.037498 38 H 4.578455 12.512350 9.285229 8.859436 11.408411 39 H 2.670362 14.643648 11.625353 11.037495 13.110011 40 H 2.673952 13.296044 11.386272 10.283986 11.029133 41 H 4.597553 10.875814 8.953657 7.868369 8.912690 42 H 10.907861 4.578281 3.834523 4.521747 6.147319 43 H 10.729772 5.130875 2.770806 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612445 2.219630 0.000000 39 H 8.326380 4.667927 2.453911 0.000000 40 H 6.535481 6.329188 4.958635 4.302111 0.000000 41 H 4.103082 4.794028 4.298844 4.958024 2.482135 42 H 2.680801 7.106746 8.503044 10.412384 8.899891 43 H 3.325794 6.093721 7.711566 9.822805 9.072600 41 42 43 41 H 0.000000 42 H 6.535914 0.000000 43 H 6.700792 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3680664516 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000037 0.000022 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1908 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3398 601. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 0.000000468 0.000000017 0.000000040 2 9 -0.000000765 -0.000000514 0.000000360 3 9 -0.000000733 0.000000064 -0.000000183 4 8 -0.000000022 0.000000044 -0.000000065 5 1 0.000000030 -0.000000092 0.000000099 6 7 -0.000000556 0.000000355 -0.000000397 7 7 -0.000000719 0.000000377 -0.000000412 8 7 -0.000000454 0.000000336 -0.000000397 9 7 0.000000239 -0.000000028 0.000000042 10 7 0.000001059 -0.000000180 0.000000305 11 6 -0.000000775 0.000000359 -0.000000409 12 6 -0.000000300 0.000000341 -0.000000368 13 6 -0.000000312 0.000000324 -0.000000334 14 6 -0.000000205 0.000000086 -0.000000114 15 6 -0.000000465 -0.000000069 0.000000043 16 6 -0.000000500 -0.000000228 0.000000134 17 6 -0.000000753 -0.000000398 0.000000231 18 6 -0.000000977 -0.000000368 0.000000210 19 6 -0.000000926 -0.000000188 0.000000113 20 6 -0.000000698 -0.000000061 -0.000000020 21 6 -0.000000113 0.000000081 -0.000000082 22 6 0.000000169 0.000000019 0.000000020 23 6 0.000000695 0.000000014 0.000000098 24 6 0.000000550 -0.000000040 0.000000118 25 6 0.000000635 -0.000000065 0.000000127 26 6 0.000000957 -0.000000057 0.000000153 27 6 0.000001043 -0.000000132 0.000000218 28 6 0.000000868 -0.000000131 0.000000198 29 6 0.000000583 -0.000000092 0.000000156 30 6 0.000000462 -0.000000109 0.000000130 31 6 0.000000963 -0.000000144 0.000000302 32 1 -0.000000994 0.000000372 -0.000000462 33 1 -0.000000101 0.000000354 -0.000000331 34 1 -0.000000339 -0.000000237 0.000000173 35 1 -0.000001156 -0.000000496 0.000000309 36 1 -0.000000255 0.000000067 -0.000000090 37 1 0.000000916 -0.000000022 0.000000135 38 1 0.000001089 -0.000000044 0.000000188 39 1 0.000001277 -0.000000106 0.000000265 40 1 0.000000420 -0.000000129 0.000000180 41 1 0.000000237 -0.000000074 0.000000107 42 1 -0.000000440 0.000000365 -0.000000393 43 1 -0.000000102 0.000000427 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 103 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 103 DE= 2.09D-11 DEPred=-3.66D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00331 0.00457 0.00492 0.00809 Eigenvalues --- 0.01210 0.01507 0.01542 0.01702 0.01799 Eigenvalues --- 0.01832 0.01893 0.01962 0.02035 0.02067 Eigenvalues --- 0.02076 0.02086 0.02136 0.02138 0.02145 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02253 Eigenvalues --- 0.02307 0.02340 0.02402 0.02493 0.02521 Eigenvalues --- 0.02552 0.03549 0.04364 0.04823 0.04916 Eigenvalues --- 0.05533 0.06231 0.06469 0.07288 0.07364 Eigenvalues --- 0.07751 0.08265 0.09435 0.12602 0.12784 Eigenvalues --- 0.15295 0.15645 0.15844 0.15874 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16029 0.16108 Eigenvalues --- 0.16254 0.16441 0.19053 0.20966 0.22018 Eigenvalues --- 0.22578 0.22947 0.22962 0.23396 0.23681 Eigenvalues --- 0.23874 0.24345 0.24593 0.24893 0.24966 Eigenvalues --- 0.25083 0.25106 0.25485 0.25860 0.26154 Eigenvalues --- 0.27353 0.28570 0.32269 0.33935 0.34268 Eigenvalues --- 0.34353 0.34846 0.34962 0.35243 0.35345 Eigenvalues --- 0.35368 0.35399 0.35453 0.35576 0.35831 Eigenvalues --- 0.35920 0.36074 0.36374 0.36781 0.39951 Eigenvalues --- 0.40445 0.40900 0.41244 0.41911 0.42507 Eigenvalues --- 0.43780 0.43973 0.44673 0.45521 0.45823 Eigenvalues --- 0.46185 0.46625 0.46821 0.47359 0.48930 Eigenvalues --- 0.49321 0.50377 0.51671 0.52449 0.52584 Eigenvalues --- 0.53179 0.54704 0.54912 0.56601 0.57152 Eigenvalues --- 0.60167 0.66572 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.11593632D-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= 8.37822475D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 -0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 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2.04366 A45 2.00863 0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 -0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 -0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 -0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33046 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 0.00000 0.00000 -0.00000 -0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 -0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09682 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19456 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06672 -0.00000 0.00000 -0.00003 -0.00003 -3.06676 D80 0.07443 -0.00000 0.00000 -0.00003 -0.00003 0.07440 D81 0.08715 -0.00000 0.00000 -0.00003 -0.00003 0.08711 D82 -3.05488 -0.00000 0.00000 -0.00003 -0.00003 -3.05491 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00240 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.022458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191739 5.345743 7.723919 2 9 0 -0.335881 7.412526 1.483847 3 9 0 2.977726 10.159951 4.812898 4 8 0 2.744291 5.924449 5.047893 5 1 0 1.795659 5.745316 5.010048 6 7 0 5.130062 6.101404 1.596950 7 7 0 4.904444 8.157187 2.514132 8 7 0 4.749718 7.198068 3.451808 9 7 0 1.894001 7.714959 8.751448 10 7 0 -0.118789 9.171744 15.934264 11 6 0 5.130450 7.448882 1.423891 12 6 0 4.882317 5.982331 2.886135 13 6 0 4.434283 7.540917 4.813508 14 6 0 2.940654 7.315773 5.143661 15 6 0 2.029508 8.098630 4.136099 16 6 0 1.210867 7.396423 3.246460 17 6 0 0.444858 8.101586 2.330084 18 6 0 0.410449 9.499359 2.324944 19 6 0 1.256405 10.162268 3.182618 20 6 0 2.068631 9.490680 4.049209 21 6 0 2.590313 7.835849 6.478409 22 6 0 2.218647 7.113597 7.600824 23 6 0 1.744048 5.493610 9.349324 24 6 0 1.636489 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070119 26 6 0 1.071975 6.430091 12.141084 27 6 0 0.716479 6.904109 13.393316 28 6 0 0.546415 8.280091 13.593526 29 6 0 0.737156 9.171743 12.529731 30 6 0 1.092094 8.687490 11.281701 31 6 0 0.179506 8.772721 14.884712 32 1 0 5.308374 7.923461 0.468534 33 1 0 4.790170 5.064141 3.447900 34 1 0 1.201965 6.313917 3.200300 35 1 0 -0.324873 10.004640 1.700618 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571497 4.612064 9.951380 38 1 0 1.206147 5.361704 12.008392 39 1 0 0.571423 6.216457 14.219320 40 1 0 0.605397 10.236668 12.688012 41 1 0 1.241888 9.368536 10.451447 42 1 0 4.693416 8.588163 4.956367 43 1 0 5.024717 6.919660 5.492258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042651 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771575 4.444901 4.574402 0.966138 0.000000 6 N 6.836996 5.622132 5.607734 4.199074 4.784797 7 N 6.511901 5.392310 3.606610 4.008905 4.659534 8 N 5.312748 5.457305 3.710158 2.862050 3.642124 9 N 2.599548 7.608013 4.760737 4.200624 4.229331 10 N 9.348080 14.558727 11.586619 11.715598 11.607929 11 C 7.262889 5.466781 4.844532 4.599026 5.184929 12 C 5.572128 5.589406 4.979196 3.041004 3.754283 13 C 4.279987 5.818727 2.996815 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525169 3.619426 2.367745 2.463604 2.521222 16 C 5.021458 2.345099 3.634915 2.786263 2.485635 17 C 6.303945 1.341817 4.100811 4.172986 3.815611 18 C 7.040912 2.370511 3.635547 5.063719 4.818862 19 C 6.685595 3.603093 2.370816 4.863350 4.810381 20 C 5.540681 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804090 2.885389 2.392391 2.675423 22 C 1.772339 6.635689 4.198690 2.864931 2.960275 23 C 1.692405 8.359070 6.623885 4.437163 4.346876 24 C 2.558908 8.498962 6.086599 4.896956 4.846846 25 C 3.991258 9.719092 7.085328 6.355388 6.282187 26 C 4.684125 10.794625 8.440737 7.305181 7.200299 27 C 6.061927 11.966678 9.451842 8.643948 8.531507 28 C 6.765337 12.172733 9.302933 9.132774 9.036691 29 C 6.312679 11.236449 8.096062 8.399488 8.331054 30 C 5.003430 9.983115 6.897040 7.016018 6.963119 31 C 8.189641 13.479575 10.544945 10.557167 10.454000 32 H 8.306543 5.757563 5.413623 5.616146 6.140752 33 H 5.011535 5.970662 5.578123 2.736006 3.445490 34 H 4.730765 2.553061 4.532745 2.438044 1.987705 35 H 8.019901 2.601186 4.540657 6.105079 5.795760 36 H 3.760233 6.098300 2.218005 3.374497 3.640195 37 H 2.425813 9.120295 7.691588 5.209797 5.074571 38 H 4.396403 10.832810 8.828182 7.150602 7.033598 39 H 6.750837 12.823652 10.479609 9.429830 9.302226 40 H 7.147017 11.592889 8.225037 9.030034 8.974413 41 H 4.952221 9.313065 5.952537 6.581592 6.560733 42 H 4.942774 6.223692 2.331243 3.301944 4.059760 43 H 3.934881 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016390 6.939916 6.042225 0.000000 10 N 15.573568 14.365310 13.542876 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014892 15.526548 12 C 1.318163 2.206552 1.347437 6.806904 14.333077 13 C 3.592012 2.426513 1.439191 4.689425 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368462 15 C 4.477681 3.301433 2.945982 4.633251 12.040077 16 C 4.445003 3.841559 3.550350 5.556351 12.880223 17 C 5.146781 4.463729 4.539431 6.594196 13.657843 18 C 5.860957 4.693954 5.039347 6.832639 13.623546 19 C 5.831825 4.216090 4.589356 6.116185 12.863778 20 C 5.183930 3.489484 3.577875 5.029387 12.088882 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846111 4.860842 1.338271 8.896393 23 C 8.481380 7.987652 6.835197 2.305284 7.769188 24 C 8.882300 8.031640 7.017603 1.342297 6.858233 25 C 10.303782 9.337190 8.379373 2.436601 5.387307 26 C 11.302870 10.504707 9.466736 3.717021 4.829369 27 C 12.620551 11.724585 10.732521 4.857054 3.506603 28 C 13.025910 11.906321 11.031454 5.057774 2.591640 29 C 12.175808 10.895312 10.119522 4.211405 3.510483 30 C 10.806824 9.575254 8.769482 2.826845 4.831882 31 C 14.429434 13.256514 12.412802 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598656 14.031379 34 H 4.248040 4.192472 3.664906 5.766895 13.117371 35 H 6.708377 5.605412 6.057639 7.738233 14.259484 36 H 6.276098 4.755604 4.183010 2.555967 9.718813 37 H 9.202066 8.887580 7.683290 3.342425 7.709906 38 H 11.150892 10.565656 9.441624 4.076596 5.628884 39 H 13.420829 12.631426 11.591420 5.821713 3.485850 40 H 12.672200 11.238944 10.569576 4.849334 3.492373 41 H 10.207555 8.825114 8.124700 2.459586 5.652562 42 H 4.202418 2.488933 2.049203 4.796024 12.000504 43 H 3.981716 3.227254 2.077635 4.588704 11.855929 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170621 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587051 2.568665 1.398115 17 C 4.816844 4.948887 4.732575 3.842228 2.402669 18 C 5.224439 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845117 2.401129 20 C 4.520616 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532015 3.586192 2.569010 3.606990 23 C 8.837606 7.201416 5.657072 4.737060 5.834837 24 C 9.032484 7.622656 5.701284 4.792940 5.749090 25 C 10.393786 9.047220 7.018454 6.159527 7.020456 26 C 11.505102 10.018646 8.138331 7.296596 8.232902 27 C 12.768988 11.340403 9.372337 8.554135 9.425868 28 C 13.030898 11.778284 9.630713 8.835299 9.574728 29 C 12.066854 10.970581 8.710250 7.928055 8.560070 30 C 10.724686 9.600480 7.370372 6.555480 7.230846 31 C 14.403405 13.185923 11.002256 10.229110 10.927469 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708591 3.815213 2.793459 2.178474 35 H 6.030674 6.685750 6.197547 5.454193 3.886844 36 H 5.949395 5.255742 2.905596 2.193081 2.667391 37 H 9.666010 7.921922 6.570499 5.683203 6.795838 38 H 11.479901 9.854693 8.181454 7.345164 8.375063 39 H 13.639156 12.127642 10.254033 9.444010 10.360499 40 H 12.455050 11.509484 9.161619 8.420348 8.929418 41 H 10.015126 9.052793 6.731860 5.939043 6.489732 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541393 4.677842 4.976982 4.248974 2.985236 22 C 4.478404 5.648287 6.065999 5.453517 4.276329 23 C 6.414821 7.599945 8.195512 7.749996 6.646287 24 C 6.522306 7.602222 7.965664 7.355239 6.286818 25 C 7.824276 8.813549 9.054550 8.386436 7.395038 26 C 8.948040 9.972106 10.306047 9.706559 8.708557 27 C 10.170815 11.131165 11.372679 10.731518 9.789331 28 C 10.405967 11.265314 11.335168 10.603475 9.740465 29 C 9.463366 10.259799 10.215270 9.413782 8.590332 30 C 8.139169 8.994090 9.019272 8.233901 7.342185 31 C 11.764643 12.575354 12.582889 11.833409 11.022358 32 H 4.978374 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333572 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863163 4.850812 3.889883 2.679488 37 H 7.269021 8.457555 9.132152 8.759007 7.673569 38 H 8.995086 10.087426 10.560421 10.047002 9.007825 39 H 11.054631 12.038425 12.340159 11.740844 10.788574 40 H 9.878081 10.576909 10.391092 9.527952 8.793546 41 H 7.470076 8.258145 8.169972 7.312052 6.456553 42 H 4.058593 5.018403 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481708 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550019 1.471178 0.000000 26 C 6.028880 4.732441 3.020365 2.508478 1.400832 27 C 7.224633 5.987768 4.404461 3.777276 2.421194 28 C 7.416182 6.330052 5.216518 4.266619 2.795670 29 C 6.468176 5.543005 4.965630 3.756592 2.421155 30 C 5.103094 4.158740 3.789459 2.477886 1.401273 31 C 8.795206 7.743760 6.621245 5.696447 4.225517 32 H 6.596524 7.814848 9.873045 10.022688 11.363857 33 H 4.658940 5.297148 6.655081 7.248938 8.694852 34 H 3.871665 4.586692 6.227138 6.565209 7.933185 35 H 6.002438 7.045570 9.117704 8.853339 9.876882 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233347 2.939565 38 H 6.214340 4.849840 2.716134 2.745963 2.165688 39 H 8.162110 6.879150 5.061069 4.654552 3.405393 40 H 6.947157 6.183496 5.911004 4.625114 3.405616 41 H 4.466812 3.763624 4.059790 2.664935 2.146930 42 H 2.702893 3.910495 6.129690 5.934283 7.125805 43 H 2.781765 3.515350 5.260548 5.426784 6.739647 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452780 3.717764 32 H 12.507024 13.754075 13.966706 12.958654 11.631223 33 H 9.553127 10.903749 11.457990 10.760064 9.390041 34 H 8.942483 10.221624 10.597865 9.768393 8.423477 35 H 11.123485 12.141536 12.048837 10.912897 9.774449 36 H 6.254810 7.323529 7.309469 6.214284 4.917221 37 H 2.889558 4.222730 5.269767 5.304214 4.313778 38 H 1.084924 2.129977 3.385983 3.874034 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873506 3.397213 2.147731 1.084244 42 H 8.330202 9.478089 9.586085 8.564368 7.279370 43 H 7.750531 8.999327 9.356095 8.542897 7.218615 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876819 4.161834 0.000000 34 H 11.984015 5.188042 3.807685 0.000000 35 H 13.251127 6.130482 7.322923 4.266347 0.000000 36 H 8.625417 6.780934 5.437745 4.511487 5.821569 37 H 6.602005 10.716995 7.270453 6.972083 10.037489 38 H 4.578454 12.512362 9.285246 8.859414 11.408378 39 H 2.670362 14.643657 11.625367 11.037476 13.109980 40 H 2.673952 13.296035 11.386265 10.283995 11.029146 41 H 4.597553 10.875804 8.953647 7.868382 8.912709 42 H 10.907863 4.578281 3.834523 4.521747 6.147320 43 H 10.729776 5.130875 2.770806 4.498159 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612450 2.219626 0.000000 39 H 8.326382 4.667926 2.453911 0.000000 40 H 6.535476 6.329192 4.958635 4.302111 0.000000 41 H 4.103076 4.794032 4.298845 4.958024 2.482135 42 H 2.680800 7.106750 8.503066 10.412401 8.899876 43 H 3.325794 6.093727 7.711596 9.822827 9.072585 41 42 43 41 H 0.000000 42 H 6.535895 0.000000 43 H 6.700772 1.783491 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): 0.3176239 0.0584395 0.0553717 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 2805.3681844931 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3199 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2490 1705. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000489 0.000000012 0.000000042 2 9 -0.000000756 -0.000000499 0.000000373 3 9 -0.000000727 0.000000081 -0.000000184 4 8 -0.000000012 0.000000039 -0.000000044 5 1 0.000000031 -0.000000090 0.000000086 6 7 -0.000000522 0.000000363 -0.000000392 7 7 -0.000000739 0.000000335 -0.000000426 8 7 -0.000000433 0.000000330 -0.000000331 9 7 0.000000258 -0.000000007 0.000000023 10 7 0.000001060 -0.000000183 0.000000304 11 6 -0.000000774 0.000000383 -0.000000447 12 6 -0.000000351 0.000000353 -0.000000372 13 6 -0.000000282 0.000000315 -0.000000319 14 6 -0.000000216 0.000000090 -0.000000091 15 6 -0.000000498 -0.000000046 -0.000000005 16 6 -0.000000514 -0.000000222 0.000000136 17 6 -0.000000756 -0.000000375 0.000000233 18 6 -0.000000969 -0.000000372 0.000000219 19 6 -0.000000936 -0.000000233 0.000000092 20 6 -0.000000720 -0.000000061 -0.000000023 21 6 -0.000000102 0.000000036 -0.000000046 22 6 0.000000182 0.000000059 -0.000000021 23 6 0.000000676 -0.000000028 0.000000109 24 6 0.000000516 -0.000000019 0.000000082 25 6 0.000000663 -0.000000057 0.000000142 26 6 0.000000942 -0.000000069 0.000000196 27 6 0.000001064 -0.000000072 0.000000240 28 6 0.000000862 -0.000000120 0.000000227 29 6 0.000000545 -0.000000130 0.000000189 30 6 0.000000455 -0.000000073 0.000000147 31 6 0.000000982 -0.000000171 0.000000222 32 1 -0.000000988 0.000000371 -0.000000466 33 1 -0.000000104 0.000000353 -0.000000331 34 1 -0.000000334 -0.000000223 0.000000164 35 1 -0.000001142 -0.000000500 0.000000310 36 1 -0.000000252 0.000000058 -0.000000097 37 1 0.000000917 -0.000000045 0.000000153 38 1 0.000001105 -0.000000054 0.000000185 39 1 0.000001289 -0.000000103 0.000000255 40 1 0.000000415 -0.000000142 0.000000169 41 1 0.000000223 -0.000000077 0.000000093 42 1 -0.000000443 0.000000364 -0.000000386 43 1 -0.000000104 0.000000431 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 104 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 104 DE= -2.05D-11 DEPred=-2.02D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00090 0.00328 0.00455 0.00481 0.00808 Eigenvalues --- 0.01208 0.01509 0.01542 0.01701 0.01798 Eigenvalues --- 0.01831 0.01894 0.01953 0.02035 0.02067 Eigenvalues --- 0.02076 0.02087 0.02138 0.02140 0.02149 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02262 Eigenvalues --- 0.02306 0.02341 0.02401 0.02493 0.02521 Eigenvalues --- 0.02552 0.03547 0.04366 0.04816 0.04914 Eigenvalues --- 0.05531 0.06226 0.06464 0.07273 0.07342 Eigenvalues --- 0.07746 0.08268 0.09434 0.12571 0.12747 Eigenvalues --- 0.15252 0.15649 0.15839 0.15874 0.15977 Eigenvalues --- 0.15991 0.16004 0.16007 0.16030 0.16108 Eigenvalues --- 0.16259 0.16445 0.19035 0.20946 0.22016 Eigenvalues --- 0.22580 0.22941 0.22950 0.23398 0.23681 Eigenvalues --- 0.23875 0.24343 0.24596 0.24891 0.24972 Eigenvalues --- 0.25083 0.25108 0.25493 0.25860 0.26150 Eigenvalues --- 0.27357 0.28573 0.32269 0.33962 0.34262 Eigenvalues --- 0.34356 0.34842 0.34962 0.35243 0.35345 Eigenvalues --- 0.35368 0.35400 0.35454 0.35576 0.35833 Eigenvalues --- 0.35920 0.36077 0.36381 0.36755 0.39960 Eigenvalues --- 0.40489 0.40887 0.41204 0.41927 0.42505 Eigenvalues --- 0.43781 0.43958 0.44662 0.45521 0.45822 Eigenvalues --- 0.46193 0.46617 0.46819 0.47345 0.48931 Eigenvalues --- 0.49326 0.50355 0.51674 0.52454 0.52651 Eigenvalues --- 0.53157 0.54705 0.54888 0.56593 0.57153 Eigenvalues --- 0.60161 0.66609 1.26867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.62174746D-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= 8.97448932D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 -0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 -0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 -0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 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0.00000 0.00990 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 0.00000 0.00000 -0.00000 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-3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 -0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00001 0.00001 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06676 0.00000 0.00000 0.00005 0.00005 -3.06671 D80 0.07440 0.00000 0.00000 0.00005 0.00005 0.07445 D81 0.08711 0.00000 0.00000 0.00005 0.00005 0.08717 D82 -3.05491 0.00000 0.00000 0.00005 0.00005 -3.05486 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13146 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.378684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191724 5.345743 7.723916 2 9 0 -0.335872 7.412552 1.483832 3 9 0 2.977737 10.159951 4.812902 4 8 0 2.744273 5.924450 5.047891 5 1 0 1.795640 5.745323 5.010044 6 7 0 5.130057 6.101390 1.596955 7 7 0 4.904452 8.157174 2.514139 8 7 0 4.749715 7.198056 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171739 15.934269 11 6 0 5.130456 7.448868 1.423898 12 6 0 4.882306 5.982318 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210868 7.396437 3.246451 17 6 0 0.444867 8.101606 2.330073 18 6 0 0.410469 9.499378 2.324934 19 6 0 1.256425 10.162281 3.182613 20 6 0 2.068642 9.490686 4.049208 21 6 0 2.590306 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600823 23 6 0 1.744038 5.493610 9.349323 24 6 0 1.636485 6.833509 9.730475 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072033 6.430094 12.141099 27 6 0 0.716539 6.904111 13.393332 28 6 0 0.546418 8.280089 13.593529 29 6 0 0.737102 9.171736 12.529721 30 6 0 1.092040 8.687485 11.281690 31 6 0 0.179511 8.772716 14.884716 32 1 0 5.308387 7.923447 0.468542 33 1 0 4.790149 5.064128 3.447903 34 1 0 1.201959 6.313930 3.200290 35 1 0 -0.324846 10.004666 1.700604 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571481 4.612065 9.951379 38 1 0 1.206254 5.361712 12.008417 39 1 0 0.571529 6.216462 14.219347 40 1 0 0.605299 10.236658 12.687992 41 1 0 1.241789 9.368529 10.451426 42 1 0 4.693417 8.588150 4.956373 43 1 0 5.024705 6.919644 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042662 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444903 4.574402 0.966138 0.000000 6 N 6.836992 5.622127 5.607737 4.199074 4.784798 7 N 6.511898 5.392308 3.606613 4.008906 4.659536 8 N 5.312744 5.457302 3.710160 2.862050 3.642125 9 N 2.599549 7.608023 4.760737 4.200624 4.229332 10 N 9.348079 14.558743 11.586622 11.715597 11.607930 11 C 7.262886 5.466777 4.844535 4.599026 5.184931 12 C 5.572122 5.589402 4.979198 3.041003 3.754283 13 C 4.279981 5.818726 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485637 17 C 6.303954 1.341817 4.100811 4.172986 3.815613 18 C 7.040920 2.370511 3.635548 5.063719 4.818863 19 C 6.685601 3.603092 2.370815 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635697 4.198690 2.864931 2.960276 23 C 1.692405 8.359085 6.623886 4.437162 4.346880 24 C 2.558908 8.498976 6.086599 4.896956 4.846849 25 C 3.991258 9.719108 7.085329 6.355388 6.282189 26 C 4.684125 10.794663 8.440735 7.305181 7.200310 27 C 6.061926 11.966715 9.451840 8.643948 8.531516 28 C 6.765336 12.172749 9.302935 9.132773 9.036693 29 C 6.312678 11.236444 8.096067 8.399488 8.331048 30 C 5.003429 9.983107 6.897045 7.016017 6.963111 31 C 8.189640 13.479591 10.544948 10.557167 10.454001 32 H 8.306540 5.757559 5.413626 5.616147 6.140754 33 H 5.011528 5.970658 5.578124 2.736005 3.445489 34 H 4.730773 2.553061 4.532745 2.438044 1.987707 35 H 8.019911 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098301 2.218004 3.374497 3.640194 37 H 2.425814 9.120310 7.691588 5.209797 5.074575 38 H 4.396402 10.832866 8.828175 7.150602 7.033616 39 H 6.750837 12.823702 10.479606 9.429830 9.302240 40 H 7.147016 11.592867 8.225046 9.030033 8.974401 41 H 4.952220 9.313034 5.952547 6.581590 6.560717 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934872 6.711651 3.892454 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526547 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633255 12.040084 16 C 4.445000 3.841558 3.550348 5.556358 12.880233 17 C 5.146778 4.463727 4.539429 6.594204 13.657857 18 C 5.860955 4.693953 5.039345 6.832648 13.623562 19 C 5.831824 4.216090 4.589355 6.116192 12.863791 20 C 5.183930 3.489485 3.577875 5.029391 12.088889 21 C 5.769512 4.601516 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896393 23 C 8.481375 7.987648 6.835192 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337187 8.379368 2.436602 5.387306 26 C 11.302856 10.504693 9.466720 3.717019 4.829369 27 C 12.620539 11.724573 10.732507 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175814 10.895321 10.119530 4.211406 3.510483 30 C 10.806830 9.575264 8.769491 2.826847 4.831882 31 C 14.429431 13.256513 12.412799 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437796 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248036 4.192470 3.664903 5.766902 13.117380 35 H 6.708373 5.605410 6.057637 7.738244 14.259504 36 H 6.276098 4.755606 4.183011 2.555967 9.718815 37 H 9.202062 8.887577 7.683285 3.342425 7.709902 38 H 11.150869 10.565632 9.441596 4.076593 5.628885 39 H 13.420811 12.631408 11.591399 5.821711 3.485850 40 H 12.672212 11.238961 10.569592 4.849337 3.492372 41 H 10.207569 8.825134 8.124720 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588698 11.855922 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170621 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950825 3.587049 2.568665 1.398115 17 C 4.816841 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046167 5.541390 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606994 23 C 8.837603 7.201410 5.657065 4.737060 5.834843 24 C 9.032481 7.622651 5.701278 4.792940 5.749095 25 C 10.393784 9.047215 7.018448 6.159527 7.020462 26 C 11.505089 10.018630 8.138312 7.296593 8.232914 27 C 12.768977 11.340389 9.372321 8.554133 9.425879 28 C 13.030896 11.778280 9.630709 8.835299 9.574734 29 C 12.066861 10.970587 8.710258 7.928057 8.560071 30 C 10.724694 9.600486 7.370382 6.555482 7.230845 31 C 14.403404 13.185919 11.002252 10.229111 10.927476 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458335 3.708587 3.815212 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666007 7.921917 6.570494 5.683203 6.795843 38 H 11.479879 9.854667 8.181423 7.345158 8.375079 39 H 13.639140 12.127622 10.254009 9.444007 10.360513 40 H 12.455064 11.509496 9.161637 8.420353 8.929414 41 H 10.015143 9.052809 6.731884 5.939048 6.489724 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677844 4.976984 4.248976 2.985237 22 C 4.478409 5.648294 6.066005 5.453522 4.276332 23 C 6.414831 7.599957 8.195524 7.750004 6.646292 24 C 6.522315 7.602234 7.965676 7.355248 6.286823 25 C 7.824286 8.813563 9.054564 8.386446 7.395044 26 C 8.948063 9.972137 10.306078 9.706580 8.708568 27 C 10.170837 11.131195 11.372709 10.731539 9.789342 28 C 10.405977 11.265328 11.335183 10.603487 9.740472 29 C 9.463363 10.259795 10.215268 9.413783 8.590334 30 C 8.139164 8.994084 9.019268 8.233900 7.342186 31 C 11.764653 12.575368 12.582905 11.833421 11.022365 32 H 4.978372 5.210649 5.469859 5.366280 5.076747 33 H 4.276856 5.418237 6.333570 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679489 37 H 7.269031 8.457568 9.132165 8.759015 7.673574 38 H 8.995119 10.087471 10.560464 10.047030 9.007838 39 H 11.054661 12.038465 12.340199 11.740872 10.788587 40 H 9.878069 10.576893 10.391078 9.527945 8.793545 41 H 7.470058 8.258120 8.169950 7.312038 6.456547 42 H 4.058592 5.018402 5.108665 4.175768 2.920097 43 H 4.451556 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224631 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103097 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655074 7.248932 8.694846 34 H 3.871667 4.586697 6.227148 6.565218 7.933195 35 H 6.002441 7.045578 9.117719 8.853354 9.876899 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493078 1.081374 2.233346 2.939563 38 H 6.214334 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934277 7.125800 43 H 2.781764 3.515345 5.260538 5.426775 6.739637 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507013 13.754066 13.966705 12.958662 11.631231 33 H 9.553110 10.903733 11.457984 10.760068 9.390046 34 H 8.942507 10.221646 10.597874 9.768389 8.423472 35 H 11.123523 12.141573 12.048856 10.912895 9.774444 36 H 6.254806 7.323527 7.309470 6.214289 4.917226 37 H 2.889559 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330180 9.478070 9.586082 8.564380 7.279384 43 H 7.750502 8.999301 9.356087 8.542907 7.218627 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984024 5.188039 3.807680 0.000000 35 H 13.251147 6.130479 7.322919 4.266348 0.000000 36 H 8.625419 6.780936 5.437745 4.511487 5.821571 37 H 6.602001 10.716992 7.270446 6.972093 10.037504 38 H 4.578455 12.512342 9.285218 8.859449 11.408431 39 H 2.670361 14.643642 11.625344 11.037506 13.110030 40 H 2.673952 13.296050 11.386276 10.283981 11.029129 41 H 4.597553 10.875820 8.953662 7.868362 8.912682 42 H 10.907860 4.578281 3.834523 4.521746 6.147318 43 H 10.729769 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219632 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103087 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503030 10.412374 8.899899 43 H 3.325795 6.093717 7.711548 9.822791 9.072609 41 42 43 41 H 0.000000 42 H 6.535926 0.000000 43 H 6.700804 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680207666 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000044 0.000026 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2610 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1772 1272. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 6 cycles NFock= 6 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 0.000000475 0.000000011 0.000000031 2 9 -0.000000760 -0.000000509 0.000000366 3 9 -0.000000719 0.000000068 -0.000000168 4 8 -0.000000046 0.000000038 -0.000000066 5 1 0.000000049 -0.000000096 0.000000103 6 7 -0.000000560 0.000000343 -0.000000411 7 7 -0.000000721 0.000000359 -0.000000410 8 7 -0.000000458 0.000000339 -0.000000405 9 7 0.000000251 -0.000000008 -0.000000007 10 7 0.000001056 -0.000000178 0.000000313 11 6 -0.000000769 0.000000379 -0.000000404 12 6 -0.000000295 0.000000352 -0.000000358 13 6 -0.000000320 0.000000314 -0.000000331 14 6 -0.000000179 0.000000127 -0.000000122 15 6 -0.000000476 -0.000000096 0.000000046 16 6 -0.000000498 -0.000000214 0.000000135 17 6 -0.000000742 -0.000000390 0.000000232 18 6 -0.000000968 -0.000000355 0.000000225 19 6 -0.000000944 -0.000000211 0.000000089 20 6 -0.000000721 -0.000000068 -0.000000034 21 6 -0.000000119 0.000000082 -0.000000102 22 6 0.000000158 0.000000030 0.000000044 23 6 0.000000694 -0.000000009 0.000000089 24 6 0.000000548 -0.000000041 0.000000134 25 6 0.000000633 -0.000000055 0.000000129 26 6 0.000000954 -0.000000082 0.000000185 27 6 0.000001033 -0.000000078 0.000000243 28 6 0.000000857 -0.000000119 0.000000235 29 6 0.000000572 -0.000000117 0.000000202 30 6 0.000000457 -0.000000075 0.000000136 31 6 0.000000990 -0.000000177 0.000000216 32 1 -0.000000994 0.000000369 -0.000000461 33 1 -0.000000101 0.000000355 -0.000000330 34 1 -0.000000341 -0.000000228 0.000000177 35 1 -0.000001149 -0.000000506 0.000000319 36 1 -0.000000254 0.000000065 -0.000000092 37 1 0.000000913 -0.000000036 0.000000145 38 1 0.000001092 -0.000000050 0.000000182 39 1 0.000001283 -0.000000106 0.000000248 40 1 0.000000424 -0.000000140 0.000000167 41 1 0.000000238 -0.000000076 0.000000099 42 1 -0.000000438 0.000000358 -0.000000393 43 1 -0.000000105 0.000000431 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000439 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 0.000000011 Search for a local minimum. Step number 105 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 105 DE= 3.64D-12 DEPred=-5.38D-12 R=-6.76D-01 Trust test=-6.76D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00086 0.00326 0.00457 0.00488 0.00809 Eigenvalues --- 0.01207 0.01509 0.01542 0.01701 0.01799 Eigenvalues --- 0.01832 0.01891 0.01966 0.02037 0.02068 Eigenvalues --- 0.02076 0.02086 0.02136 0.02138 0.02146 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02254 Eigenvalues --- 0.02306 0.02342 0.02402 0.02493 0.02521 Eigenvalues --- 0.02555 0.03546 0.04363 0.04821 0.04917 Eigenvalues --- 0.05532 0.06220 0.06471 0.07282 0.07353 Eigenvalues --- 0.07751 0.08278 0.09438 0.12617 0.12771 Eigenvalues --- 0.15271 0.15650 0.15852 0.15875 0.15976 Eigenvalues --- 0.15991 0.16004 0.16007 0.16029 0.16110 Eigenvalues --- 0.16249 0.16436 0.19025 0.20949 0.22017 Eigenvalues --- 0.22577 0.22939 0.22960 0.23421 0.23688 Eigenvalues --- 0.23878 0.24347 0.24601 0.24895 0.24967 Eigenvalues --- 0.25082 0.25109 0.25487 0.25861 0.26150 Eigenvalues --- 0.27368 0.28573 0.32316 0.34015 0.34271 Eigenvalues --- 0.34358 0.34837 0.34962 0.35242 0.35345 Eigenvalues --- 0.35369 0.35403 0.35454 0.35577 0.35833 Eigenvalues --- 0.35925 0.36081 0.36349 0.36736 0.39982 Eigenvalues --- 0.40439 0.40920 0.41186 0.41942 0.42505 Eigenvalues --- 0.43817 0.43957 0.44685 0.45538 0.45848 Eigenvalues --- 0.46188 0.46617 0.46835 0.47364 0.48890 Eigenvalues --- 0.49310 0.50355 0.51684 0.52440 0.52593 Eigenvalues --- 0.53179 0.54710 0.54925 0.56609 0.57205 Eigenvalues --- 0.60160 0.66651 1.26876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.70782352D-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= 8.55410012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 -0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 -0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 -0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 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0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 -0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06671 -0.00000 0.00000 -0.00002 -0.00002 -3.06673 D80 0.07445 -0.00000 0.00000 -0.00002 -0.00002 0.07443 D81 0.08717 -0.00000 0.00000 -0.00003 -0.00003 0.08714 D82 -3.05486 -0.00000 0.00000 -0.00002 -0.00002 -3.05489 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.312240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191732 5.345743 7.723917 2 9 0 -0.335878 7.412539 1.483842 3 9 0 2.977733 10.159951 4.812900 4 8 0 2.744283 5.924449 5.047892 5 1 0 1.795651 5.745319 5.010047 6 7 0 5.130059 6.101396 1.596952 7 7 0 4.904447 8.157180 2.514135 8 7 0 4.749717 7.198062 3.451810 9 7 0 1.893999 7.714960 8.751448 10 7 0 -0.118788 9.171741 15.934266 11 6 0 5.130452 7.448874 1.423894 12 6 0 4.882312 5.982324 2.886137 13 6 0 4.434281 7.540911 4.813509 14 6 0 2.940651 7.315773 5.143661 15 6 0 2.029510 8.098633 4.136098 16 6 0 1.210867 7.396430 3.246457 17 6 0 0.444862 8.101596 2.330080 18 6 0 0.410458 9.499369 2.324941 19 6 0 1.256415 10.162275 3.182616 20 6 0 2.068637 9.490683 4.049209 21 6 0 2.590311 7.835849 6.478409 22 6 0 2.218643 7.113598 7.600823 23 6 0 1.744043 5.493610 9.349323 24 6 0 1.636488 6.833508 9.730474 25 6 0 1.262303 7.312780 11.070120 26 6 0 1.072004 6.430093 12.141091 27 6 0 0.716508 6.904110 13.393323 28 6 0 0.546415 8.280090 13.593527 29 6 0 0.737128 9.171739 12.529725 30 6 0 1.092066 8.687487 11.281695 31 6 0 0.179508 8.772718 14.884713 32 1 0 5.308379 7.923453 0.468537 33 1 0 4.790161 5.064134 3.447901 34 1 0 1.201961 6.313924 3.200296 35 1 0 -0.324861 10.004654 1.700614 36 1 0 2.608066 8.912806 6.609430 37 1 0 1.571489 4.612065 9.951379 38 1 0 1.206202 5.361708 12.008405 39 1 0 0.571477 6.216460 14.219333 40 1 0 0.605346 10.236663 12.688001 41 1 0 1.241837 9.368533 10.451436 42 1 0 4.693418 8.588156 4.956370 43 1 0 5.024712 6.919652 5.492260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042655 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771576 4.444902 4.574402 0.966138 0.000000 6 N 6.836994 5.622131 5.607735 4.199074 4.784798 7 N 6.511899 5.392309 3.606610 4.008905 4.659535 8 N 5.312746 5.457304 3.710159 2.862050 3.642124 9 N 2.599548 7.608016 4.760738 4.200624 4.229331 10 N 9.348080 14.558732 11.586621 11.715598 11.607929 11 C 7.262887 5.466780 4.844533 4.599026 5.184930 12 C 5.572125 5.589406 4.979197 3.041004 3.754284 13 C 4.279984 5.818727 2.996816 2.350314 3.197678 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525170 3.619426 2.367745 2.463604 2.521223 16 C 5.021461 2.345099 3.634915 2.786263 2.485636 17 C 6.303948 1.341817 4.100811 4.172986 3.815612 18 C 7.040915 2.370511 3.635547 5.063719 4.818863 19 C 6.685597 3.603093 2.370815 4.863350 4.810382 20 C 5.540682 4.084297 1.362938 3.764557 3.876271 21 C 2.812611 5.804091 2.885388 2.392391 2.675422 22 C 1.772339 6.635692 4.198690 2.864931 2.960275 23 C 1.692405 8.359076 6.623886 4.437163 4.346877 24 C 2.558908 8.498967 6.086600 4.896956 4.846847 25 C 3.991258 9.719098 7.085329 6.355388 6.282187 26 C 4.684125 10.794642 8.440736 7.305181 7.200303 27 C 6.061927 11.966694 9.451841 8.643948 8.531510 28 C 6.765337 12.172738 9.302935 9.132773 9.036691 29 C 6.312679 11.236444 8.096065 8.399488 8.331050 30 C 5.003429 9.983108 6.897043 7.016018 6.963114 31 C 8.189640 13.479580 10.544947 10.557167 10.453999 32 H 8.306541 5.757561 5.413624 5.616146 6.140752 33 H 5.011532 5.970662 5.578124 2.736006 3.445490 34 H 4.730768 2.553061 4.532745 2.438044 1.987706 35 H 8.019905 2.601186 4.540657 6.105079 5.795761 36 H 3.760233 6.098299 2.218004 3.374497 3.640194 37 H 2.425814 9.120301 7.691588 5.209797 5.074572 38 H 4.396403 10.832836 8.828179 7.150602 7.033606 39 H 6.750837 12.823675 10.479608 9.429830 9.302232 40 H 7.147016 11.592875 8.225042 9.030033 8.974406 41 H 4.952221 9.313046 5.952543 6.581591 6.560724 42 H 4.942772 6.223691 2.331243 3.301944 4.059760 43 H 3.934877 6.711652 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016389 6.939916 6.042224 0.000000 10 N 15.573567 14.365311 13.542875 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806903 14.333076 13 C 3.592012 2.426513 1.439191 4.689423 12.126883 14 C 4.341355 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633252 12.040080 16 C 4.445003 3.841558 3.550349 5.556353 12.880226 17 C 5.146781 4.463728 4.539431 6.594199 13.657847 18 C 5.860957 4.693954 5.039347 6.832642 13.623552 19 C 5.831825 4.216090 4.589355 6.116188 12.863783 20 C 5.183931 3.489485 3.577875 5.029388 12.088885 21 C 5.769512 4.601516 3.772282 2.380372 9.926583 22 C 6.748879 5.846110 4.860841 1.338271 8.896393 23 C 8.481377 7.987650 6.835195 2.305284 7.769187 24 C 8.882298 8.031639 7.017601 1.342297 6.858233 25 C 10.303781 9.337189 8.379371 2.436602 5.387306 26 C 11.302863 10.504701 9.466729 3.717020 4.829369 27 C 12.620545 11.724579 10.732514 4.857053 3.506603 28 C 13.025909 11.906321 11.031453 5.057774 2.591640 29 C 12.175812 10.895317 10.119527 4.211406 3.510483 30 C 10.806827 9.575260 8.769487 2.826846 4.831882 31 C 14.429433 13.256514 12.412801 6.455639 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598655 14.031377 34 H 4.248039 4.192471 3.664906 5.766897 13.117373 35 H 6.708377 5.605411 6.057639 7.738237 14.259491 36 H 6.276098 4.755605 4.183011 2.555968 9.718814 37 H 9.202064 8.887579 7.683288 3.342425 7.709904 38 H 11.150881 10.565644 9.441610 4.076595 5.628884 39 H 13.420820 12.631417 11.591410 5.821712 3.485850 40 H 12.672207 11.238953 10.569585 4.849336 3.492372 41 H 10.207562 8.825125 8.124711 2.459588 5.652562 42 H 4.202418 2.488933 2.049203 4.796023 12.000504 43 H 3.981716 3.227254 2.077635 4.588702 11.855926 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322920 3.950828 3.587050 2.568665 1.398115 17 C 4.816843 4.948887 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046168 5.541392 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422803 22 C 6.837068 5.532014 3.586191 2.569010 3.606991 23 C 8.837604 7.201413 5.657069 4.737060 5.834839 24 C 9.032483 7.622654 5.701282 4.792940 5.749092 25 C 10.393785 9.047218 7.018452 6.159527 7.020458 26 C 11.505096 10.018639 8.138322 7.296595 8.232907 27 C 12.768982 11.340396 9.372330 8.554134 9.425873 28 C 13.030897 11.778283 9.630711 8.835299 9.574730 29 C 12.066858 10.970585 8.710255 7.928056 8.560069 30 C 10.724690 9.600483 7.370378 6.555481 7.230845 31 C 14.403405 13.185921 11.002255 10.229111 10.927472 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458337 3.708590 3.815213 2.793459 2.178474 35 H 6.030673 6.685750 6.197547 5.454193 3.886844 36 H 5.949396 5.255743 2.905596 2.193081 2.667391 37 H 9.666008 7.921920 6.570497 5.683203 6.795840 38 H 11.479890 9.854680 8.181439 7.345161 8.375071 39 H 13.639148 12.127632 10.254021 9.444009 10.360505 40 H 12.455057 11.509491 9.161629 8.420351 8.929415 41 H 10.015135 9.052802 6.731873 5.939045 6.489727 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541394 4.677842 4.976982 4.248975 2.985236 22 C 4.478405 5.648290 6.066001 5.453519 4.276330 23 C 6.414825 7.599950 8.195516 7.749999 6.646289 24 C 6.522309 7.602227 7.965669 7.355242 6.286820 25 C 7.824279 8.813554 9.054555 8.386440 7.395041 26 C 8.948051 9.972119 10.306061 9.706568 8.708562 27 C 10.170825 11.131178 11.372692 10.731527 9.789335 28 C 10.405970 11.265319 11.335173 10.603480 9.740467 29 C 9.463363 10.259795 10.215267 9.413781 8.590332 30 C 8.139165 8.994085 9.019268 8.233899 7.342185 31 C 11.764646 12.575358 12.582895 11.833414 11.022361 32 H 4.978373 5.210651 5.469861 5.366280 5.076746 33 H 4.276860 5.418240 6.333573 6.208766 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392476 36 H 3.944762 4.863162 4.850812 3.889882 2.679488 37 H 7.269025 8.457560 9.132157 8.759010 7.673571 38 H 8.995101 10.087447 10.560441 10.047015 9.007831 39 H 11.054645 12.038443 12.340177 11.740857 10.788580 40 H 9.878073 10.576899 10.391082 9.527947 8.793545 41 H 7.470065 8.258130 8.169959 7.312043 6.456549 42 H 4.058592 5.018403 5.108666 4.175768 2.920097 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397202 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028878 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777276 2.421193 28 C 7.416183 6.330052 5.216517 4.266619 2.795670 29 C 6.468178 5.543006 4.965629 3.756591 2.421154 30 C 5.103096 4.158741 3.789458 2.477886 1.401273 31 C 8.795206 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814848 9.873044 10.022687 11.363856 33 H 4.658940 5.297147 6.655078 7.248935 8.694849 34 H 3.871665 4.586693 6.227142 6.565212 7.933188 35 H 6.002439 7.045572 9.117710 8.853345 9.876888 36 H 1.085043 2.090852 4.465921 3.874063 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939564 38 H 6.214337 4.849838 2.716135 2.745962 2.165688 39 H 8.162109 6.879149 5.061069 4.654552 3.405393 40 H 6.947159 6.183497 5.911002 4.625114 3.405616 41 H 4.466816 3.763625 4.059789 2.664936 2.146930 42 H 2.702893 3.910494 6.129687 5.934280 7.125803 43 H 2.781765 3.515348 5.260544 5.426780 6.739643 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426596 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507019 13.754070 13.966706 12.958659 11.631227 33 H 9.553119 10.903742 11.457987 10.760067 9.390044 34 H 8.942494 10.221633 10.597867 9.768389 8.423473 35 H 11.123502 12.141552 12.048844 10.912893 9.774443 36 H 6.254808 7.323528 7.309470 6.214287 4.917224 37 H 2.889559 4.222729 5.269765 5.304212 4.313775 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330192 9.478080 9.586085 8.564375 7.279378 43 H 7.750517 8.999315 9.356092 8.542903 7.218622 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876816 4.161834 0.000000 34 H 11.984018 5.188041 3.807685 0.000000 35 H 13.251134 6.130481 7.322923 4.266347 0.000000 36 H 8.625418 6.780935 5.437746 4.511487 5.821569 37 H 6.602003 10.716993 7.270450 6.972087 10.037494 38 H 4.578454 12.512352 9.285232 8.859430 11.408403 39 H 2.670361 14.643650 11.625356 11.037490 13.110003 40 H 2.673952 13.296043 11.386271 10.283986 11.029134 41 H 4.597553 10.875812 8.953655 7.868370 8.912692 42 H 10.907862 4.578281 3.834523 4.521747 6.147319 43 H 10.729774 5.130875 2.770805 4.498158 7.246499 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612447 2.219629 0.000000 39 H 8.326380 4.667927 2.453911 0.000000 40 H 6.535481 6.329189 4.958635 4.302111 0.000000 41 H 4.103081 4.794029 4.298844 4.958024 2.482135 42 H 2.680801 7.106748 8.503049 10.412388 8.899889 43 H 3.325794 6.093722 7.711573 9.822810 9.072598 41 42 43 41 H 0.000000 42 H 6.535912 0.000000 43 H 6.700789 1.783491 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): 0.3176240 0.0584395 0.0553716 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 2805.3681356558 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3060 2927. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 3 cycles NFock= 3 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 0.000000501 -0.000000020 -0.000000025 2 9 -0.000000735 -0.000000469 0.000000405 3 9 -0.000000737 0.000000066 -0.000000202 4 8 0.000000058 0.000000068 -0.000000049 5 1 -0.000000031 -0.000000098 0.000000095 6 7 -0.000000526 0.000000400 -0.000000393 7 7 -0.000000739 0.000000365 -0.000000440 8 7 -0.000000429 0.000000347 -0.000000331 9 7 0.000000224 0.000000121 0.000000134 10 7 0.000001056 -0.000000175 0.000000320 11 6 -0.000000774 0.000000339 -0.000000437 12 6 -0.000000348 0.000000337 -0.000000404 13 6 -0.000000315 0.000000313 -0.000000344 14 6 -0.000000181 0.000000043 -0.000000231 15 6 -0.000000539 0.000000033 -0.000000048 16 6 -0.000000537 -0.000000252 0.000000118 17 6 -0.000000725 -0.000000255 0.000000238 18 6 -0.000000847 -0.000000131 0.000000359 19 6 -0.000000994 -0.000000850 0.000000034 20 6 -0.000000816 0.000000200 -0.000000111 21 6 -0.000000044 0.000000086 -0.000000158 22 6 0.000000161 -0.000000071 0.000000022 23 6 0.000000658 -0.000000006 0.000000195 24 6 0.000000503 -0.000000114 0.000000146 25 6 0.000000664 -0.000000063 0.000000131 26 6 0.000000957 -0.000000056 0.000000131 27 6 0.000001088 -0.000000242 0.000000193 28 6 0.000000876 -0.000000140 0.000000177 29 6 0.000000571 -0.000000029 0.000000065 30 6 0.000000474 -0.000000131 0.000000098 31 6 0.000000917 -0.000000085 0.000000450 32 1 -0.000000990 0.000000367 -0.000000449 33 1 -0.000000105 0.000000338 -0.000000320 34 1 -0.000000332 -0.000000232 0.000000166 35 1 -0.000001101 -0.000000554 0.000000348 36 1 -0.000000259 0.000000145 -0.000000073 37 1 0.000000914 -0.000000060 0.000000157 38 1 0.000001110 -0.000000056 0.000000193 39 1 0.000001286 -0.000000119 0.000000306 40 1 0.000000397 -0.000000092 0.000000193 41 1 0.000000217 -0.000000059 0.000000085 42 1 -0.000000445 0.000000388 -0.000000374 43 1 -0.000000083 0.000000406 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000056 Search for a local minimum. Step number 106 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 106 DE= 1.82D-11 DEPred=-1.31D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00093 0.00320 0.00458 0.00478 0.00806 Eigenvalues --- 0.01206 0.01511 0.01542 0.01698 0.01799 Eigenvalues --- 0.01831 0.01892 0.01961 0.02036 0.02067 Eigenvalues --- 0.02075 0.02085 0.02138 0.02139 0.02151 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02264 Eigenvalues --- 0.02305 0.02343 0.02402 0.02493 0.02520 Eigenvalues --- 0.02555 0.03546 0.04369 0.04807 0.04915 Eigenvalues --- 0.05532 0.06226 0.06465 0.07243 0.07321 Eigenvalues --- 0.07739 0.08319 0.09438 0.12414 0.12718 Eigenvalues --- 0.15232 0.15656 0.15847 0.15874 0.15976 Eigenvalues --- 0.15991 0.16004 0.16007 0.16030 0.16110 Eigenvalues --- 0.16252 0.16428 0.19025 0.20959 0.22014 Eigenvalues --- 0.22577 0.22886 0.22954 0.23419 0.23686 Eigenvalues --- 0.23878 0.24350 0.24606 0.24893 0.24976 Eigenvalues --- 0.25083 0.25109 0.25500 0.25868 0.26157 Eigenvalues --- 0.27381 0.28579 0.32293 0.34026 0.34248 Eigenvalues --- 0.34361 0.34826 0.34966 0.35240 0.35347 Eigenvalues --- 0.35368 0.35401 0.35454 0.35576 0.35834 Eigenvalues --- 0.35926 0.36083 0.36352 0.36718 0.39978 Eigenvalues --- 0.40456 0.40796 0.41233 0.41905 0.42500 Eigenvalues --- 0.43728 0.43972 0.44687 0.45536 0.45909 Eigenvalues --- 0.46191 0.46594 0.46830 0.47294 0.48904 Eigenvalues --- 0.49406 0.50375 0.51685 0.52463 0.52661 Eigenvalues --- 0.53077 0.54598 0.54872 0.56622 0.57189 Eigenvalues --- 0.60167 0.66708 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.56348936D-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= 9.34748458D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004533 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.92182 -0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 0.00000 0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R41 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R42 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R43 2.70202 0.00000 0.00000 0.00000 0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 -0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 -0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 -0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 -0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 -0.00000 -0.00000 2.13376 A32 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A33 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 0.00000 0.00000 0.00000 0.00000 1.99985 A53 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A64 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A69 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00001 -0.00001 3.13083 D5 -2.88041 -0.00000 0.00000 -0.00000 -0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 -0.00001 -0.00001 -0.78544 D7 1.27683 0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 -0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 -0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08213 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-3.05489 0.00000 0.00000 0.00007 0.00007 -3.05482 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 0.00000 0.00000 0.00001 0.00001 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 0.00000 0.00000 0.00001 0.00001 -3.13145 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00296 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.157776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191708 5.345743 7.723914 2 9 0 -0.335861 7.412573 1.483814 3 9 0 2.977745 10.159951 4.812905 4 8 0 2.744256 5.924451 5.047888 5 1 0 1.795622 5.745330 5.010041 6 7 0 5.130052 6.101379 1.596961 7 7 0 4.904459 8.157164 2.514146 8 7 0 4.749712 7.198046 3.451819 9 7 0 1.893991 7.714960 8.751449 10 7 0 -0.118776 9.171735 15.934275 11 6 0 5.130462 7.448857 1.423905 12 6 0 4.882295 5.982307 2.886144 13 6 0 4.434272 7.540896 4.813516 14 6 0 2.940637 7.315772 5.143660 15 6 0 2.029510 8.098643 4.136091 16 6 0 1.210870 7.396448 3.246442 17 6 0 0.444878 8.101622 2.330060 18 6 0 0.410487 9.499395 2.324922 19 6 0 1.256442 10.162291 3.182606 20 6 0 2.068651 9.490692 4.049205 21 6 0 2.590298 7.835849 6.478408 22 6 0 2.218629 7.113598 7.600822 23 6 0 1.744028 5.493610 9.349322 24 6 0 1.636482 6.833509 9.730475 25 6 0 1.262303 7.312779 11.070123 26 6 0 1.072084 6.430097 12.141112 27 6 0 0.716592 6.904113 13.393347 28 6 0 0.546422 8.280086 13.593533 29 6 0 0.737056 9.171731 12.529713 30 6 0 1.091992 8.687480 11.281682 31 6 0 0.179517 8.772713 14.884721 32 1 0 5.308401 7.923436 0.468550 33 1 0 4.790129 5.064117 3.447905 34 1 0 1.201955 6.313942 3.200280 35 1 0 -0.324820 10.004688 1.700588 36 1 0 2.608059 8.912806 6.609431 37 1 0 1.571466 4.612066 9.951378 38 1 0 1.206347 5.361719 12.008440 39 1 0 0.571623 6.216467 14.219371 40 1 0 0.605216 10.236649 12.687976 41 1 0 1.241704 9.368521 10.451408 42 1 0 4.693417 8.588139 4.956380 43 1 0 5.024693 6.919630 5.492269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042673 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793085 4.940066 4.248435 0.000000 5 H 2.771581 4.444906 4.574402 0.966139 0.000000 6 N 6.836988 5.622120 5.607739 4.199074 4.784800 7 N 6.511895 5.392304 3.606616 4.008907 4.659539 8 N 5.312740 5.457298 3.710163 2.862051 3.642126 9 N 2.599549 7.608035 4.760739 4.200624 4.229333 10 N 9.348079 14.558763 11.586625 11.715598 11.607931 11 C 7.262883 5.466771 4.844537 4.599027 5.184933 12 C 5.572118 5.589395 4.979200 3.041003 3.754284 13 C 4.279977 5.818724 2.996819 2.350315 3.197679 14 C 3.331609 4.913174 2.863587 1.408373 1.948128 15 C 4.525178 3.619426 2.367746 2.463604 2.521224 16 C 5.021473 2.345099 3.634915 2.786263 2.485640 17 C 6.303963 1.341817 4.100812 4.172985 3.815615 18 C 7.040929 2.370511 3.635548 5.063719 4.818865 19 C 6.685606 3.603091 2.370815 4.863348 4.810382 20 C 5.540688 4.084297 1.362937 3.764557 3.876272 21 C 2.812611 5.804096 2.885389 2.392391 2.675421 22 C 1.772339 6.635705 4.198691 2.864931 2.960277 23 C 1.692405 8.359101 6.623887 4.437163 4.346883 24 C 2.558908 8.498992 6.086600 4.896956 4.846851 25 C 3.991258 9.719126 7.085330 6.355388 6.282191 26 C 4.684125 10.794701 8.440733 7.305181 7.200319 27 C 6.061926 11.966752 9.451840 8.643948 8.531524 28 C 6.765335 12.172768 9.302938 9.132773 9.036693 29 C 6.312677 11.236443 8.096073 8.399487 8.331041 30 C 5.003428 9.983104 6.897050 7.016017 6.963104 31 C 8.189640 13.479611 10.544951 10.557167 10.454002 32 H 8.306538 5.757554 5.413629 5.616148 6.140757 33 H 5.011522 5.970651 5.578126 2.736003 3.445489 34 H 4.730781 2.553061 4.532745 2.438043 1.987711 35 H 8.019922 2.601186 4.540657 6.105079 5.795764 36 H 3.760233 6.098303 2.218004 3.374497 3.640192 37 H 2.425815 9.120327 7.691590 5.209799 5.074578 38 H 4.396402 10.832920 8.828171 7.150602 7.033633 39 H 6.750837 12.823752 10.479604 9.429831 9.302253 40 H 7.147015 11.592854 8.225054 9.030032 8.974391 41 H 4.952219 9.313011 5.952555 6.581589 6.560702 42 H 4.942764 6.223688 2.331247 3.301944 4.059761 43 H 3.934864 6.711649 3.892456 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016386 6.939914 6.042220 0.000000 10 N 15.573563 14.365309 13.542870 7.600422 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526546 12 C 1.318163 2.206552 1.347437 6.806898 14.333070 13 C 3.592012 2.426513 1.439191 4.689418 12.126877 14 C 4.341355 3.388050 2.479705 3.777692 11.368464 15 C 4.477678 3.301433 2.945980 4.633261 12.040091 16 C 4.444995 3.841555 3.550344 5.556367 12.880245 17 C 5.146772 4.463725 4.539426 6.594215 13.657874 18 C 5.860950 4.693951 5.039343 6.832660 13.623581 19 C 5.831820 4.216088 4.589352 6.116201 12.863805 20 C 5.183929 3.489486 3.577875 5.029396 12.088898 21 C 5.769512 4.601517 3.772281 2.380372 9.926585 22 C 6.748876 5.846109 4.860838 1.338271 8.896394 23 C 8.481371 7.987645 6.835187 2.305285 7.769185 24 C 8.882292 8.031634 7.017594 1.342297 6.858233 25 C 10.303775 9.337185 8.379364 2.436602 5.387306 26 C 11.302845 10.504682 9.466706 3.717018 4.829369 27 C 12.620528 11.724563 10.732494 4.857052 3.506603 28 C 13.025904 11.906318 11.031447 5.057775 2.591640 29 C 12.175818 10.895328 10.119536 4.211408 3.510483 30 C 10.806834 9.575271 8.769497 2.826849 4.831882 31 C 14.429428 13.256512 12.412797 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437796 33 H 2.148827 3.232942 2.134315 6.598648 14.031368 34 H 4.248030 4.192467 3.664899 5.766910 13.117391 35 H 6.708367 5.605407 6.057634 7.738257 14.259528 36 H 6.276099 4.755608 4.183012 2.555967 9.718817 37 H 9.202058 8.887574 7.683281 3.342425 7.709900 38 H 11.150850 10.565612 9.441572 4.076590 5.628886 39 H 13.420796 12.631392 11.591381 5.821710 3.485851 40 H 12.672222 11.238975 10.569605 4.849339 3.492372 41 H 10.207581 8.825151 8.124736 2.459594 5.652562 42 H 4.202418 2.488932 2.049203 4.796017 12.000499 43 H 3.981717 3.227253 2.077636 4.588692 11.855915 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262598 1.546163 0.000000 15 C 4.170621 3.765584 2.559856 1.567875 0.000000 16 C 4.322915 3.950820 3.587048 2.568665 1.398115 17 C 4.816837 4.948879 4.732572 3.842228 2.402669 18 C 5.224433 5.716812 5.120514 4.372088 2.804225 19 C 5.046165 5.541386 4.430596 3.845116 2.401127 20 C 4.520617 4.645220 3.159437 2.586207 1.395307 21 C 5.670115 4.646852 2.501820 1.474710 2.422807 22 C 6.837066 5.532010 3.586186 2.569010 3.606999 23 C 8.837600 7.201405 5.657060 4.737060 5.834850 24 C 9.032478 7.622646 5.701273 4.792940 5.749102 25 C 10.393781 9.047210 7.018443 6.159527 7.020469 26 C 11.505079 10.018616 8.138295 7.296591 8.232926 27 C 12.768967 11.340376 9.372306 8.554131 9.425892 28 C 13.030895 11.778276 9.630705 8.835300 9.574742 29 C 12.066867 10.970591 8.710265 7.928059 8.560073 30 C 10.724700 9.600491 7.370390 6.555485 7.230846 31 C 14.403403 13.185915 11.002249 10.229112 10.927483 32 H 1.081476 3.129585 4.448502 5.275625 4.922670 33 H 3.146330 1.080344 2.850607 3.371373 4.159683 34 H 4.458330 3.708580 3.815209 2.793458 2.178474 35 H 6.030666 6.685742 6.197544 5.454194 3.886844 36 H 5.949398 5.255743 2.905598 2.193082 2.667393 37 H 9.666004 7.921912 6.570489 5.683204 6.795850 38 H 11.479860 9.854644 8.181395 7.345153 8.375095 39 H 13.639126 12.127604 10.253988 9.444005 10.360529 40 H 12.455076 11.509507 9.161652 8.420357 8.929413 41 H 10.015156 9.052822 6.731904 5.939052 6.489719 42 H 3.737291 3.333453 1.088248 2.173989 2.829996 43 H 4.104005 2.773219 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766955 2.373147 1.375024 0.000000 20 C 2.401265 2.742556 2.392224 1.364449 0.000000 21 C 3.541398 4.677847 4.976988 4.248978 2.985239 22 C 4.478416 5.648302 6.066014 5.453528 4.276336 23 C 6.414842 7.599971 8.195538 7.750013 6.646298 24 C 6.522326 7.602248 7.965691 7.355258 6.286829 25 C 7.824298 8.813578 9.054580 8.386458 7.395051 26 C 8.948087 9.972168 10.306109 9.706600 8.708579 27 C 10.170859 11.131225 11.372740 10.731560 9.789353 28 C 10.405989 11.265345 11.335201 10.603501 9.740479 29 C 9.463364 10.259796 10.215271 9.413787 8.590337 30 C 8.139163 8.994082 9.019268 8.233902 7.342188 31 C 11.764665 12.575385 12.582924 11.833436 11.022374 32 H 4.978369 5.210645 5.469856 5.366278 5.076748 33 H 4.276851 5.418231 6.333565 6.208760 5.230924 34 H 1.083527 2.127498 3.397026 3.848775 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944765 4.863166 4.850816 3.889885 2.679490 37 H 7.269042 8.457582 9.132178 8.759024 7.673580 38 H 8.995151 10.087514 10.560505 10.047056 9.007852 39 H 11.054690 12.038505 12.340239 11.740898 10.788601 40 H 9.878062 10.576883 10.391070 9.527942 8.793546 41 H 7.470044 8.258102 8.169934 7.312029 6.456544 42 H 4.058590 5.018400 5.108664 4.175766 2.920097 43 H 4.451555 5.689585 6.162643 5.481706 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808432 3.604203 2.550017 1.471178 0.000000 26 C 6.028875 4.732439 3.020366 2.508477 1.400832 27 C 7.224630 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216515 4.266618 2.795669 29 C 6.468182 5.543008 4.965627 3.756591 2.421154 30 C 5.103100 4.158743 3.789455 2.477886 1.401273 31 C 8.795208 7.743761 6.621242 5.696447 4.225517 32 H 6.596526 7.814847 9.873040 10.022684 11.363853 33 H 4.658938 5.297141 6.655067 7.248926 8.694840 34 H 3.871669 4.586703 6.227159 6.565228 7.933206 35 H 6.002445 7.045587 9.117735 8.853371 9.876919 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846887 3.493078 1.081374 2.233346 2.939562 38 H 6.214329 4.849833 2.716137 2.745961 2.165688 39 H 8.162105 6.879147 5.061070 4.654551 3.405393 40 H 6.947166 6.183501 5.910999 4.625114 3.405616 41 H 4.466824 3.763629 4.059786 2.664936 2.146930 42 H 2.702891 3.910489 6.129677 5.934271 7.125794 43 H 2.781763 3.515340 5.260528 5.426765 6.739628 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410043 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384941 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507004 13.754058 13.966704 12.958669 11.631238 33 H 9.553094 10.903719 11.457978 10.760071 9.390049 34 H 8.942530 10.221668 10.597885 9.768389 8.423469 35 H 11.123560 12.141611 12.048878 10.912899 9.774444 36 H 6.254803 7.323524 7.309471 6.214293 4.917231 37 H 2.889560 4.222729 5.269761 5.304206 4.313769 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393849 3.873507 3.397213 2.147731 1.084244 42 H 8.330161 9.478053 9.586078 8.564388 7.279394 43 H 7.750476 8.999277 9.356079 8.542915 7.218637 31 32 33 34 35 31 C 0.000000 32 H 15.324905 0.000000 33 H 12.876808 4.161834 0.000000 34 H 11.984036 5.188036 3.807673 0.000000 35 H 13.251170 6.130474 7.322914 4.266348 0.000000 36 H 8.625420 6.780938 5.437745 4.511489 5.821574 37 H 6.601999 10.716990 7.270440 6.972105 10.037520 38 H 4.578456 12.512325 9.285193 8.859483 11.408481 39 H 2.670362 14.643630 11.625325 11.037536 13.110079 40 H 2.673952 13.296062 11.386285 10.283973 11.029119 41 H 4.597553 10.875833 8.953673 7.868348 8.912663 42 H 10.907856 4.578281 3.834524 4.521744 6.147317 43 H 10.729762 5.130875 2.770807 4.498155 7.246497 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612436 2.219639 0.000000 39 H 8.326374 4.667929 2.453913 0.000000 40 H 6.535492 6.329182 4.958635 4.302111 0.000000 41 H 4.103095 4.794022 4.298844 4.958024 2.482136 42 H 2.680803 7.106739 8.502999 10.412349 8.899919 43 H 3.325796 6.093708 7.711506 9.822758 9.072628 41 42 43 41 H 0.000000 42 H 6.535951 0.000000 43 H 6.700830 1.783491 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): 0.3176245 0.0584395 0.0553715 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 2805.3677791778 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000060 0.000035 -0.000020 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1908 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 994. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 5 cycles NFock= 5 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 0.000000483 0.000000012 0.000000115 2 9 -0.000000754 -0.000000523 0.000000359 3 9 -0.000000574 0.000000155 -0.000000036 4 8 -0.000000181 -0.000000012 -0.000000074 5 1 0.000000162 -0.000000099 0.000000111 6 7 -0.000000581 0.000000302 -0.000000416 7 7 -0.000000727 0.000000330 -0.000000394 8 7 -0.000000493 0.000000330 -0.000000418 9 7 0.000000290 -0.000000085 -0.000000144 10 7 0.000001060 -0.000000187 0.000000288 11 6 -0.000000749 0.000000424 -0.000000408 12 6 -0.000000257 0.000000362 -0.000000345 13 6 -0.000000343 0.000000286 -0.000000301 14 6 -0.000000100 0.000000280 -0.000000131 15 6 -0.000000409 -0.000000310 0.000000207 16 6 -0.000000490 -0.000000179 0.000000115 17 6 -0.000000771 -0.000000534 0.000000198 18 6 -0.000001068 -0.000000473 0.000000125 19 6 -0.000000896 0.000000279 0.000000114 20 6 -0.000000808 -0.000000296 -0.000000092 21 6 -0.000000196 0.000000043 -0.000000044 22 6 0.000000125 0.000000134 0.000000107 23 6 0.000000697 -0.000000008 0.000000002 24 6 0.000000580 -0.000000026 0.000000063 25 6 0.000000621 -0.000000051 0.000000163 26 6 0.000000949 -0.000000107 0.000000195 27 6 0.000000997 0.000000012 0.000000298 28 6 0.000000852 -0.000000131 0.000000250 29 6 0.000000569 -0.000000144 0.000000273 30 6 0.000000459 -0.000000045 0.000000155 31 6 0.000001029 -0.000000224 0.000000105 32 1 -0.000000999 0.000000375 -0.000000469 33 1 -0.000000100 0.000000377 -0.000000328 34 1 -0.000000348 -0.000000199 0.000000199 35 1 -0.000001192 -0.000000491 0.000000305 36 1 -0.000000246 0.000000019 -0.000000113 37 1 0.000000920 0.000000000 0.000000121 38 1 0.000001072 -0.000000031 0.000000182 39 1 0.000001274 -0.000000087 0.000000207 40 1 0.000000445 -0.000000177 0.000000159 41 1 0.000000251 -0.000000091 0.000000119 42 1 -0.000000424 0.000000330 -0.000000404 43 1 -0.000000131 0.000000459 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000057 Search for a local minimum. Step number 107 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 107 DE= 2.91D-11 DEPred=-1.16D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00080 0.00326 0.00459 0.00497 0.00801 Eigenvalues --- 0.01206 0.01506 0.01543 0.01701 0.01799 Eigenvalues --- 0.01832 0.01891 0.01972 0.02036 0.02068 Eigenvalues --- 0.02076 0.02084 0.02129 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02246 Eigenvalues --- 0.02308 0.02344 0.02404 0.02494 0.02520 Eigenvalues --- 0.02554 0.03543 0.04368 0.04827 0.04927 Eigenvalues --- 0.05533 0.06225 0.06461 0.07311 0.07407 Eigenvalues --- 0.07761 0.08314 0.09438 0.12666 0.12827 Eigenvalues --- 0.15289 0.15647 0.15860 0.15877 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16109 Eigenvalues --- 0.16230 0.16437 0.19067 0.20985 0.22017 Eigenvalues --- 0.22582 0.22911 0.22960 0.23427 0.23689 Eigenvalues --- 0.23877 0.24349 0.24611 0.24896 0.24971 Eigenvalues --- 0.25079 0.25117 0.25499 0.25870 0.26138 Eigenvalues --- 0.27388 0.28600 0.32261 0.34024 0.34254 Eigenvalues --- 0.34358 0.34825 0.34966 0.35240 0.35345 Eigenvalues --- 0.35369 0.35406 0.35455 0.35577 0.35836 Eigenvalues --- 0.35933 0.36084 0.36318 0.36708 0.40063 Eigenvalues --- 0.40586 0.40927 0.41221 0.41932 0.42508 Eigenvalues --- 0.43886 0.43976 0.44733 0.45530 0.45809 Eigenvalues --- 0.46168 0.46629 0.46843 0.47421 0.48836 Eigenvalues --- 0.49474 0.50362 0.51680 0.52441 0.52638 Eigenvalues --- 0.53129 0.54682 0.54936 0.56622 0.57268 Eigenvalues --- 0.60157 0.66824 1.26872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.90262787D-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: 0.39266 0.60734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002801 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 3.34924 -0.00000 -0.00000 0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 -0.00000 0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 -0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 -0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 -0.00000 0.00000 -0.00000 2.54629 R12 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.92183 -0.00000 -0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 -0.00000 0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 -0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 -0.00000 0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.64222 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 -0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 -0.00000 0.00000 2.57844 R31 2.61821 -0.00000 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-0.00000 1.78670 A4 1.78452 0.00000 -0.00000 0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 -0.00000 0.00000 1.91569 A6 2.10943 -0.00000 -0.00000 0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 -0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 -0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 -0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 -0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 -0.00000 0.00000 -0.00000 1.91099 A18 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 -0.00000 -0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 -0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 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0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02251 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 -0.00000 -0.00000 -0.00001 0.09683 D46 -3.02885 -0.00000 -0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96293 -0.00000 -0.00001 -0.00000 -0.00001 -1.96294 D48 1.19457 -0.00000 -0.00000 -0.00000 -0.00000 1.19457 D49 2.22135 -0.00000 -0.00001 -0.00000 -0.00001 2.22134 D50 -0.90433 -0.00000 -0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 -0.00000 0.00000 -0.00000 -3.10328 D52 -0.03563 0.00000 -0.00000 0.00000 0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 0.00000 0.00000 0.00000 0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 -0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 -0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 -0.00000 -0.00000 -0.00000 -0.00000 0.07163 D62 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 -0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 -0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 0.00000 -0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 -0.00000 0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 -0.00000 0.00000 -0.00000 0.00808 D76 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12378 0.00000 -0.00000 0.00000 -0.00000 -3.12379 D78 0.00611 -0.00000 -0.00000 -0.00000 -0.00000 0.00610 D79 -3.06666 -0.00000 -0.00004 0.00000 -0.00004 -3.06670 D80 0.07449 -0.00000 -0.00004 0.00000 -0.00004 0.07445 D81 0.08721 -0.00000 -0.00004 0.00000 -0.00004 0.08717 D82 -3.05482 -0.00000 -0.00004 0.00000 -0.00004 -3.05486 D83 -3.13876 0.00000 -0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 -0.00000 0.00000 -0.00000 0.00970 D85 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D86 -3.13145 -0.00000 -0.00000 0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00296 0.00000 0.00000 -0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D93 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.768574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191724 5.345743 7.723916 2 9 0 -0.335874 7.412554 1.483835 3 9 0 2.977740 10.159951 4.812901 4 8 0 2.744274 5.924450 5.047890 5 1 0 1.795641 5.745323 5.010046 6 7 0 5.130057 6.101389 1.596954 7 7 0 4.904451 8.157173 2.514138 8 7 0 4.749715 7.198055 3.451812 9 7 0 1.893997 7.714960 8.751448 10 7 0 -0.118786 9.171739 15.934268 11 6 0 5.130455 7.448867 1.423897 12 6 0 4.882307 5.982317 2.886138 13 6 0 4.434279 7.540904 4.813511 14 6 0 2.940647 7.315773 5.143661 15 6 0 2.029511 8.098637 4.136096 16 6 0 1.210867 7.396438 3.246453 17 6 0 0.444866 8.101607 2.330075 18 6 0 0.410468 9.499380 2.324937 19 6 0 1.256426 10.162281 3.182614 20 6 0 2.068643 9.490687 4.049208 21 6 0 2.590308 7.835848 6.478409 22 6 0 2.218639 7.113598 7.600823 23 6 0 1.744038 5.493610 9.349322 24 6 0 1.636486 6.833508 9.730474 25 6 0 1.262303 7.312779 11.070121 26 6 0 1.072035 6.430095 12.141099 27 6 0 0.716540 6.904111 13.393332 28 6 0 0.546417 8.280089 13.593529 29 6 0 0.737098 9.171736 12.529719 30 6 0 1.092037 8.687485 11.281689 31 6 0 0.179509 8.772717 14.884715 32 1 0 5.308385 7.923446 0.468540 33 1 0 4.790151 5.064127 3.447902 34 1 0 1.201957 6.313931 3.200292 35 1 0 -0.324847 10.004668 1.700608 36 1 0 2.608065 8.912806 6.609430 37 1 0 1.571480 4.612065 9.951378 38 1 0 1.206258 5.361713 12.008418 39 1 0 0.571533 6.216463 14.219347 40 1 0 0.605294 10.236657 12.687990 41 1 0 1.241785 9.368528 10.451424 42 1 0 4.693419 8.588149 4.956373 43 1 0 5.024706 6.919643 5.492262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680530 5.441591 0.000000 4 O 2.793086 4.940066 4.248434 0.000000 5 H 2.771577 4.444904 4.574403 0.966138 0.000000 6 N 6.836992 5.622130 5.607736 4.199074 4.784799 7 N 6.511898 5.392308 3.606611 4.008905 4.659536 8 N 5.312744 5.457304 3.710160 2.862050 3.642125 9 N 2.599549 7.608020 4.760739 4.200624 4.229330 10 N 9.348079 14.558739 11.586623 11.715598 11.607928 11 C 7.262886 5.466778 4.844533 4.599026 5.184931 12 C 5.572123 5.589405 4.979198 3.041004 3.754285 13 C 4.279982 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521224 16 C 5.021465 2.345099 3.634915 2.786263 2.485638 17 C 6.303953 1.341817 4.100811 4.172986 3.815614 18 C 7.040919 2.370511 3.635548 5.063719 4.818864 19 C 6.685600 3.603092 2.370815 4.863349 4.810382 20 C 5.540684 4.084297 1.362937 3.764557 3.876272 21 C 2.812611 5.804092 2.885389 2.392391 2.675421 22 C 1.772339 6.635695 4.198691 2.864931 2.960275 23 C 1.692405 8.359083 6.623887 4.437163 4.346878 24 C 2.558908 8.498974 6.086601 4.896956 4.846847 25 C 3.991258 9.719105 7.085330 6.355388 6.282187 26 C 4.684125 10.794661 8.440736 7.305181 7.200308 27 C 6.061927 11.966712 9.451841 8.643948 8.531514 28 C 6.765336 12.172745 9.302937 9.132774 9.036691 29 C 6.312678 11.236439 8.096069 8.399488 8.331045 30 C 5.003429 9.983102 6.897047 7.016018 6.963109 31 C 8.189640 13.479587 10.544949 10.557167 10.453999 32 H 8.306540 5.757560 5.413625 5.616146 6.140754 33 H 5.011529 5.970662 5.578124 2.736006 3.445492 34 H 4.730772 2.553061 4.532745 2.438044 1.987708 35 H 8.019910 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098299 2.218005 3.374497 3.640193 37 H 2.425814 9.120308 7.691590 5.209798 5.074573 38 H 4.396403 10.832865 8.828176 7.150603 7.033616 39 H 6.750837 12.823700 10.479607 9.429831 9.302239 40 H 7.147016 11.592862 8.225047 9.030033 8.974399 41 H 4.952220 9.313028 5.952548 6.581590 6.560714 42 H 4.942769 6.223691 2.331244 3.301944 4.059761 43 H 3.934873 6.711651 3.892453 2.527498 3.469642 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939916 6.042223 0.000000 10 N 15.573567 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806902 14.333075 13 C 3.592012 2.426513 1.439191 4.689422 12.126882 14 C 4.341356 3.388048 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945982 4.633254 12.040083 16 C 4.445002 3.841557 3.550349 5.556357 12.880230 17 C 5.146780 4.463727 4.539430 6.594203 13.657853 18 C 5.860957 4.693953 5.039346 6.832647 13.623559 19 C 5.831825 4.216089 4.589355 6.116191 12.863789 20 C 5.183931 3.489485 3.577875 5.029390 12.088888 21 C 5.769512 4.601516 3.772282 2.380372 9.926584 22 C 6.748878 5.846110 4.860840 1.338271 8.896394 23 C 8.481376 7.987649 6.835193 2.305284 7.769187 24 C 8.882296 8.031637 7.017599 1.342297 6.858233 25 C 10.303779 9.337188 8.379369 2.436602 5.387307 26 C 11.302857 10.504694 9.466721 3.717019 4.829369 27 C 12.620540 11.724574 10.732508 4.857053 3.506603 28 C 13.025908 11.906321 11.031452 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211406 3.510483 30 C 10.806831 9.575265 8.769492 2.826847 4.831882 31 C 14.429432 13.256514 12.412801 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598653 14.031375 34 H 4.248039 4.192470 3.664905 5.766900 13.117377 35 H 6.708376 5.605411 6.057638 7.738241 14.259499 36 H 6.276099 4.755606 4.183012 2.555968 9.718815 37 H 9.202063 8.887577 7.683286 3.342425 7.709903 38 H 11.150870 10.565632 9.441597 4.076593 5.628885 39 H 13.420812 12.631408 11.591400 5.821712 3.485850 40 H 12.672213 11.238962 10.569594 4.849337 3.492373 41 H 10.207570 8.825135 8.124721 2.459590 5.652562 42 H 4.202418 2.488933 2.049203 4.796022 12.000504 43 H 3.981716 3.227254 2.077635 4.588699 11.855924 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765588 2.559857 1.567875 0.000000 16 C 4.322919 3.950827 3.587050 2.568665 1.398115 17 C 4.816842 4.948886 4.732574 3.842228 2.402669 18 C 5.224438 5.716819 5.120516 4.372087 2.804225 19 C 5.046167 5.541391 4.430597 3.845116 2.401128 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532013 3.586190 2.569011 3.606993 23 C 8.837603 7.201411 5.657066 4.737061 5.834843 24 C 9.032481 7.622652 5.701279 4.792940 5.749094 25 C 10.393784 9.047216 7.018450 6.159527 7.020461 26 C 11.505090 10.018631 8.138312 7.296594 8.232913 27 C 12.768977 11.340390 9.372322 8.554133 9.425879 28 C 13.030897 11.778281 9.630710 8.835299 9.574733 29 C 12.066862 10.970588 8.710260 7.928057 8.560069 30 C 10.724694 9.600487 7.370384 6.555483 7.230844 31 C 14.403405 13.185920 11.002254 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275623 4.922670 33 H 3.146330 1.080344 2.850607 3.371375 4.159687 34 H 4.458335 3.708590 3.815212 2.793458 2.178474 35 H 6.030673 6.685750 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666007 7.921918 6.570495 5.683204 6.795843 38 H 11.479879 9.854668 8.181423 7.345158 8.375079 39 H 13.639140 12.127623 10.254010 9.444007 10.360513 40 H 12.455065 11.509498 9.161639 8.420353 8.929412 41 H 10.015144 9.052810 6.731886 5.939048 6.489722 42 H 3.737292 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766955 2.373147 1.375024 0.000000 20 C 2.401265 2.742556 2.392223 1.364449 0.000000 21 C 3.541395 4.677843 4.976983 4.248975 2.985237 22 C 4.478408 5.648293 6.066004 5.453521 4.276332 23 C 6.414830 7.599956 8.195523 7.750003 6.646292 24 C 6.522314 7.602233 7.965675 7.355246 6.286823 25 C 7.824284 8.813560 9.054561 8.386445 7.395044 26 C 8.948062 9.972135 10.306077 9.706578 8.708567 27 C 10.170836 11.131193 11.372707 10.731538 9.789341 28 C 10.405975 11.265325 11.335180 10.603485 9.740471 29 C 9.463360 10.259791 10.215264 9.413780 8.590332 30 C 8.139161 8.994080 9.019264 8.233897 7.342185 31 C 11.764650 12.575365 12.582902 11.833419 11.022365 32 H 4.978372 5.210650 5.469860 5.366280 5.076747 33 H 4.276860 5.418240 6.333572 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848776 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944762 4.863163 4.850812 3.889882 2.679488 37 H 7.269030 8.457566 9.132163 8.759014 7.673574 38 H 8.995119 10.087471 10.560463 10.047029 9.007839 39 H 11.054660 12.038464 12.340198 11.740871 10.788587 40 H 9.878066 10.576888 10.391073 9.527942 8.793544 41 H 7.470054 8.258116 8.169945 7.312035 6.456546 42 H 4.058592 5.018402 5.108666 4.175768 2.920098 43 H 4.451557 5.689587 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800579 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808432 3.604203 2.550018 1.471178 0.000000 26 C 6.028877 4.732440 3.020365 2.508477 1.400832 27 C 7.224632 5.987767 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216517 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789457 2.477886 1.401273 31 C 8.795207 7.743760 6.621244 5.696447 4.225517 32 H 6.596525 7.814847 9.873043 10.022686 11.363855 33 H 4.658940 5.297146 6.655075 7.248933 8.694847 34 H 3.871666 4.586696 6.227147 6.565216 7.933192 35 H 6.002440 7.045576 9.117717 8.853351 9.876896 36 H 1.085043 2.090852 4.465921 3.874063 4.926350 37 H 4.846886 3.493078 1.081374 2.233346 2.939564 38 H 6.214334 4.849836 2.716136 2.745962 2.165688 39 H 8.162107 6.879148 5.061070 4.654552 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763626 4.059788 2.664936 2.146930 42 H 2.702892 3.910493 6.129684 5.934278 7.125801 43 H 2.781764 3.515346 5.260539 5.426776 6.739639 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410043 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384941 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507014 13.754066 13.966706 12.958663 11.631232 33 H 9.553111 10.903734 11.457985 10.760069 9.390047 34 H 8.942505 10.221644 10.597871 9.768386 8.423468 35 H 11.123520 12.141570 12.048852 10.912889 9.774438 36 H 6.254806 7.323527 7.309470 6.214289 4.917227 37 H 2.889560 4.222729 5.269764 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330181 9.478071 9.586083 8.564381 7.279386 43 H 7.750503 8.999302 9.356089 8.542910 7.218630 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876815 4.161834 0.000000 34 H 11.984022 5.188040 3.807684 0.000000 35 H 13.251142 6.130480 7.322922 4.266348 0.000000 36 H 8.625419 6.780936 5.437746 4.511486 5.821569 37 H 6.602001 10.716992 7.270447 6.972092 10.037501 38 H 4.578455 12.512342 9.285218 8.859448 11.408430 39 H 2.670362 14.643643 11.625345 11.037505 13.110028 40 H 2.673952 13.296051 11.386278 10.283978 11.029122 41 H 4.597553 10.875821 8.953663 7.868358 8.912676 42 H 10.907861 4.578281 3.834523 4.521746 6.147319 43 H 10.729771 5.130875 2.770805 4.498158 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612443 2.219633 0.000000 39 H 8.326378 4.667928 2.453912 0.000000 40 H 6.535485 6.329186 4.958635 4.302111 0.000000 41 H 4.103087 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106745 8.503030 10.412375 8.899902 43 H 3.325795 6.093718 7.711548 9.822791 9.072612 41 42 43 41 H 0.000000 42 H 6.535928 0.000000 43 H 6.700807 1.783491 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): 0.3176241 0.0584395 0.0553716 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 2805.3679849852 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000036 -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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2610 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3318 225. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000459 0.000000050 0.000000098 2 9 -0.000000789 -0.000000544 0.000000328 3 9 -0.000000692 0.000000110 -0.000000135 4 8 -0.000000047 0.000000053 -0.000000049 5 1 0.000000059 -0.000000089 0.000000086 6 7 -0.000000535 0.000000344 -0.000000414 7 7 -0.000000723 0.000000343 -0.000000386 8 7 -0.000000443 0.000000336 -0.000000397 9 7 0.000000255 -0.000000107 0.000000022 10 7 0.000001066 -0.000000190 0.000000285 11 6 -0.000000778 0.000000377 -0.000000428 12 6 -0.000000334 0.000000360 -0.000000326 13 6 -0.000000276 0.000000320 -0.000000305 14 6 -0.000000256 0.000000069 -0.000000038 15 6 -0.000000439 -0.000000127 0.000000049 16 6 -0.000000484 -0.000000219 0.000000148 17 6 -0.000000765 -0.000000420 0.000000252 18 6 -0.000001064 -0.000000528 0.000000112 19 6 -0.000000902 0.000000184 0.000000132 20 6 -0.000000670 -0.000000240 0.000000013 21 6 -0.000000136 0.000000041 0.000000031 22 6 0.000000197 0.000000078 -0.000000038 23 6 0.000000701 -0.000000002 0.000000053 24 6 0.000000545 0.000000035 0.000000025 25 6 0.000000651 -0.000000068 0.000000139 26 6 0.000000950 -0.000000064 0.000000188 27 6 0.000001053 -0.000000057 0.000000235 28 6 0.000000864 -0.000000127 0.000000216 29 6 0.000000554 -0.000000140 0.000000204 30 6 0.000000451 -0.000000079 0.000000147 31 6 0.000000985 -0.000000175 0.000000217 32 1 -0.000000990 0.000000377 -0.000000477 33 1 -0.000000101 0.000000359 -0.000000340 34 1 -0.000000340 -0.000000229 0.000000166 35 1 -0.000001176 -0.000000466 0.000000280 36 1 -0.000000252 0.000000013 -0.000000104 37 1 0.000000925 -0.000000004 0.000000127 38 1 0.000001095 -0.000000036 0.000000185 39 1 0.000001286 -0.000000097 0.000000242 40 1 0.000000423 -0.000000155 0.000000168 41 1 0.000000230 -0.000000088 0.000000112 42 1 -0.000000445 0.000000355 -0.000000397 43 1 -0.000000112 0.000000446 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000035 Search for a local minimum. Step number 108 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 108 DE= -2.18D-11 DEPred=-1.77D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00324 0.00458 0.00480 0.00804 Eigenvalues --- 0.01203 0.01509 0.01543 0.01700 0.01799 Eigenvalues --- 0.01831 0.01894 0.01948 0.02034 0.02067 Eigenvalues --- 0.02075 0.02086 0.02138 0.02140 0.02151 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02266 Eigenvalues --- 0.02307 0.02345 0.02401 0.02493 0.02520 Eigenvalues --- 0.02552 0.03543 0.04373 0.04816 0.04920 Eigenvalues --- 0.05528 0.06214 0.06460 0.07319 0.07394 Eigenvalues --- 0.07750 0.08314 0.09429 0.12650 0.12799 Eigenvalues --- 0.15237 0.15666 0.15835 0.15876 0.15974 Eigenvalues --- 0.15991 0.16004 0.16007 0.16028 0.16110 Eigenvalues --- 0.16257 0.16442 0.19021 0.20976 0.22011 Eigenvalues --- 0.22587 0.22906 0.22951 0.23391 0.23682 Eigenvalues --- 0.23872 0.24337 0.24610 0.24888 0.24975 Eigenvalues --- 0.25084 0.25123 0.25504 0.25870 0.26149 Eigenvalues --- 0.27335 0.28586 0.32244 0.34072 0.34239 Eigenvalues --- 0.34359 0.34828 0.34963 0.35241 0.35345 Eigenvalues --- 0.35368 0.35403 0.35456 0.35577 0.35832 Eigenvalues --- 0.35934 0.36087 0.36333 0.36705 0.40014 Eigenvalues --- 0.40427 0.40830 0.41182 0.41917 0.42504 Eigenvalues --- 0.43841 0.43977 0.44670 0.45523 0.45802 Eigenvalues --- 0.46185 0.46621 0.46828 0.47418 0.48821 Eigenvalues --- 0.49425 0.50332 0.51667 0.52411 0.52610 Eigenvalues --- 0.53117 0.54723 0.54903 0.56577 0.57171 Eigenvalues --- 0.60175 0.66785 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.72908216D-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= 8.85029400D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000931 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 3.34924 -0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 0.00000 0.00000 0.00000 0.00000 2.53567 R4 2.57558 0.00000 0.00000 0.00000 0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 -0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 0.00000 0.00000 0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 -0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 -0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 0.00000 0.00000 2.92183 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R35 2.78012 -0.00000 0.00000 -0.00000 -0.00000 2.78012 R36 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R37 2.64802 -0.00000 0.00000 -0.00000 -0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55437 -0.00000 0.00000 -0.00000 -0.00000 1.55437 A2 1.89941 0.00000 0.00000 -0.00000 -0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 -0.00000 0.00000 -0.00000 -0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A18 1.91997 0.00000 0.00000 -0.00000 -0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 0.00000 0.00000 1.91425 A21 1.83798 -0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A25 1.95132 0.00000 0.00000 -0.00000 -0.00000 1.95132 A26 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A31 2.13376 -0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 -0.00000 0.00000 -0.00000 -0.00000 2.23080 A44 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A45 2.00863 0.00000 0.00000 0.00000 0.00000 2.00863 A46 1.96581 0.00000 0.00000 0.00000 0.00000 1.96581 A47 2.18991 -0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A50 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 0.00000 0.00000 1.99984 A53 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A54 2.19001 -0.00000 0.00000 -0.00000 -0.00000 2.19001 A55 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D2 3.08537 -0.00000 0.00000 -0.00000 -0.00000 3.08537 D3 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13083 D5 -2.88041 0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D10 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D11 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D12 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D13 -3.10434 0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D16 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D17 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D18 3.10197 -0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 0.00000 0.00000 0.00000 0.00000 -0.03906 D20 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 D21 -0.33046 0.00000 0.00000 0.00000 0.00000 -0.33045 D22 -2.40927 0.00000 0.00000 0.00000 0.00000 -2.40927 D23 -1.30664 0.00000 0.00000 0.00000 0.00000 -1.30664 D24 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 D25 0.78341 0.00000 0.00000 0.00000 0.00000 0.78341 D26 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D29 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 -0.00000 -0.00000 1.14433 D31 -0.96270 -0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 -0.00000 -0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 -0.00000 -0.00000 -3.04951 D34 1.12665 -0.00000 0.00000 -0.00000 -0.00000 1.12665 D35 -0.91979 0.00000 0.00000 -0.00000 -0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 -0.00000 -0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 -0.00000 -0.00000 -3.06944 D38 1.16731 0.00000 0.00000 -0.00000 -0.00000 1.16731 D39 -0.05357 0.00000 0.00000 -0.00000 -0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 -0.00000 0.00000 -0.00000 -0.00000 -2.18384 D44 1.02252 -0.00000 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-3.13711 D63 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D64 0.10552 0.00000 0.00000 -0.00000 -0.00000 0.10552 D65 0.10027 -0.00000 0.00000 -0.00000 -0.00000 0.10027 D66 -2.96807 -0.00000 0.00000 -0.00000 -0.00000 -2.96807 D67 -0.04295 0.00000 0.00000 0.00000 0.00000 -0.04295 D68 3.02186 0.00000 0.00000 0.00000 0.00000 3.02186 D69 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 0.00000 0.00000 -0.04731 D71 0.08385 0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 -0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 -0.00000 0.00000 0.00000 0.00000 -3.12379 D78 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D79 -3.06670 0.00000 0.00000 0.00001 0.00001 -3.06669 D80 0.07445 0.00000 0.00000 0.00001 0.00001 0.07447 D81 0.08717 0.00000 0.00000 0.00001 0.00001 0.08718 D82 -3.05486 0.00000 0.00000 0.00001 0.00001 -3.05485 D83 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 0.00000 0.00000 0.00970 D85 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D87 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D88 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D89 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D90 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D91 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D95 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D100 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D104 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.988003D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191719 5.345744 7.723915 2 9 0 -0.335869 7.412560 1.483828 3 9 0 2.977741 10.159951 4.812903 4 8 0 2.744268 5.924450 5.047890 5 1 0 1.795635 5.745326 5.010043 6 7 0 5.130055 6.101385 1.596957 7 7 0 4.904454 8.157169 2.514140 8 7 0 4.749714 7.198052 3.451814 9 7 0 1.893995 7.714961 8.751448 10 7 0 -0.118782 9.171737 15.934271 11 6 0 5.130458 7.448863 1.423900 12 6 0 4.882303 5.982314 2.886141 13 6 0 4.434277 7.540902 4.813513 14 6 0 2.940644 7.315773 5.143661 15 6 0 2.029510 8.098639 4.136095 16 6 0 1.210868 7.396441 3.246449 17 6 0 0.444870 8.101612 2.330070 18 6 0 0.410475 9.499385 2.324932 19 6 0 1.256431 10.162285 3.182612 20 6 0 2.068645 9.490688 4.049207 21 6 0 2.590304 7.835849 6.478408 22 6 0 2.218635 7.113598 7.600822 23 6 0 1.744034 5.493611 9.349322 24 6 0 1.636484 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072051 6.430096 12.141103 27 6 0 0.716557 6.904111 13.393336 28 6 0 0.546419 8.280088 13.593530 29 6 0 0.737084 9.171734 12.529718 30 6 0 1.092022 8.687483 11.281687 31 6 0 0.179512 8.772715 14.884717 32 1 0 5.308391 7.923441 0.468543 33 1 0 4.790143 5.064124 3.447904 34 1 0 1.201956 6.313935 3.200288 35 1 0 -0.324838 10.004674 1.700601 36 1 0 2.608063 8.912806 6.609430 37 1 0 1.571475 4.612066 9.951378 38 1 0 1.206288 5.361715 12.008424 39 1 0 0.571563 6.216464 14.219355 40 1 0 0.605268 10.236654 12.687986 41 1 0 1.241758 9.368526 10.451419 42 1 0 4.693418 8.588146 4.956375 43 1 0 5.024701 6.919639 5.492265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042664 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771579 4.444904 4.574402 0.966138 0.000000 6 N 6.836990 5.622126 5.607738 4.199074 4.784798 7 N 6.511897 5.392307 3.606614 4.008906 4.659536 8 N 5.312742 5.457302 3.710161 2.862050 3.642125 9 N 2.599549 7.608025 4.760737 4.200624 4.229332 10 N 9.348079 14.558747 11.586623 11.715597 11.607930 11 C 7.262885 5.466776 4.844536 4.599026 5.184931 12 C 5.572120 5.589401 4.979199 3.041003 3.754284 13 C 4.279980 5.818725 2.996817 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525174 3.619426 2.367745 2.463604 2.521223 16 C 5.021467 2.345099 3.634915 2.786263 2.485638 17 C 6.303955 1.341817 4.100812 4.172986 3.815613 18 C 7.040922 2.370511 3.635548 5.063719 4.818864 19 C 6.685602 3.603092 2.370816 4.863350 4.810382 20 C 5.540685 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804093 2.885388 2.392391 2.675422 22 C 1.772339 6.635698 4.198690 2.864931 2.960276 23 C 1.692405 8.359088 6.623885 4.437162 4.346880 24 C 2.558908 8.498979 6.086599 4.896955 4.846849 25 C 3.991258 9.719111 7.085329 6.355387 6.282189 26 C 4.684124 10.794674 8.440733 7.305180 7.200312 27 C 6.061926 11.966725 9.451840 8.643947 8.531518 28 C 6.765336 12.172753 9.302936 9.132773 9.036692 29 C 6.312678 11.236441 8.096069 8.399487 8.331045 30 C 5.003429 9.983103 6.897047 7.016017 6.963108 31 C 8.189639 13.479595 10.544949 10.557166 10.454000 32 H 8.306539 5.757558 5.413628 5.616147 6.140754 33 H 5.011526 5.970658 5.578125 2.736004 3.445489 34 H 4.730774 2.553061 4.532745 2.438044 1.987708 35 H 8.019913 2.601186 4.540657 6.105079 5.795763 36 H 3.760233 6.098301 2.218003 3.374497 3.640193 37 H 2.425814 9.120314 7.691588 5.209797 5.074575 38 H 4.396402 10.832882 8.828173 7.150601 7.033621 39 H 6.750836 12.823717 10.479604 9.429830 9.302244 40 H 7.147015 11.592860 8.225049 9.030033 8.974397 41 H 4.952220 9.313023 5.952550 6.581590 6.560711 42 H 4.942768 6.223690 2.331245 3.301944 4.059760 43 H 3.934870 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016387 6.939915 6.042222 0.000000 10 N 15.573565 14.365310 13.542873 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014890 15.526548 12 C 1.318163 2.206552 1.347437 6.806900 14.333073 13 C 3.592012 2.426513 1.439191 4.689420 12.126880 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477680 3.301433 2.945981 4.633256 12.040085 16 C 4.445000 3.841557 3.550347 5.556359 12.880235 17 C 5.146778 4.463727 4.539429 6.594206 13.657860 18 C 5.860955 4.693953 5.039345 6.832650 13.623566 19 C 5.831824 4.216090 4.589355 6.116194 12.863794 20 C 5.183931 3.489486 3.577875 5.029392 12.088891 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860839 1.338271 8.896394 23 C 8.481373 7.987647 6.835190 2.305284 7.769186 24 C 8.882294 8.031636 7.017596 1.342297 6.858233 25 C 10.303777 9.337187 8.379367 2.436602 5.387306 26 C 11.302852 10.504689 9.466715 3.717019 4.829369 27 C 12.620535 11.724570 10.732503 4.857053 3.506603 28 C 13.025906 11.906320 11.031450 5.057775 2.591640 29 C 12.175816 10.895324 10.119533 4.211407 3.510483 30 C 10.806832 9.575267 8.769494 2.826848 4.831882 31 C 14.429430 13.256513 12.412799 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961477 16.437797 33 H 2.148827 3.232942 2.134314 6.598651 14.031371 34 H 4.248036 4.192470 3.664903 5.766903 13.117381 35 H 6.708373 5.605410 6.057637 7.738246 14.259509 36 H 6.276099 4.755606 4.183012 2.555967 9.718816 37 H 9.202060 8.887576 7.683283 3.342425 7.709901 38 H 11.150862 10.565625 9.441587 4.076592 5.628885 39 H 13.420805 12.631402 11.591393 5.821711 3.485850 40 H 12.672216 11.238967 10.569598 4.849338 3.492372 41 H 10.207574 8.825141 8.124726 2.459592 5.652562 42 H 4.202418 2.488932 2.049203 4.796020 12.000502 43 H 3.981716 3.227253 2.077635 4.588697 11.855921 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318521 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322918 3.950824 3.587049 2.568665 1.398115 17 C 4.816841 4.948884 4.732573 3.842228 2.402669 18 C 5.224437 5.716817 5.120515 4.372087 2.804225 19 C 5.046168 5.541390 4.430597 3.845116 2.401129 20 C 4.520618 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501820 1.474710 2.422804 22 C 6.837067 5.532012 3.586188 2.569010 3.606994 23 C 8.837601 7.201408 5.657064 4.737060 5.834844 24 C 9.032480 7.622649 5.701277 4.792940 5.749096 25 C 10.393783 9.047214 7.018447 6.159527 7.020463 26 C 11.505086 10.018625 8.138306 7.296592 8.232917 27 C 12.768973 11.340384 9.372316 8.554132 9.425882 28 C 13.030896 11.778279 9.630708 8.835299 9.574736 29 C 12.066864 10.970589 8.710262 7.928058 8.560070 30 C 10.724696 9.600488 7.370386 6.555483 7.230844 31 C 14.403404 13.185918 11.002252 10.229111 10.927477 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159685 34 H 4.458334 3.708586 3.815211 2.793458 2.178474 35 H 6.030671 6.685747 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667392 37 H 9.666005 7.921915 6.570492 5.683203 6.795844 38 H 11.479872 9.854658 8.181413 7.345156 8.375083 39 H 13.639135 12.127615 10.254002 9.444006 10.360517 40 H 12.455069 11.509501 9.161643 8.420355 8.929413 41 H 10.015148 9.052814 6.731892 5.939050 6.489722 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541396 4.677844 4.976984 4.248976 2.985237 22 C 4.478410 5.648295 6.066007 5.453523 4.276333 23 C 6.414833 7.599960 8.195527 7.750006 6.646293 24 C 6.522317 7.602237 7.965679 7.355250 6.286824 25 C 7.824288 8.813566 9.054567 8.386449 7.395046 26 C 8.948070 9.972145 10.306087 9.706585 8.708570 27 C 10.170843 11.131203 11.372717 10.731545 9.789344 28 C 10.405979 11.265331 11.335187 10.603490 9.740473 29 C 9.463361 10.259793 10.215267 9.413783 8.590334 30 C 8.139162 8.994081 9.019265 8.233899 7.342186 31 C 11.764655 12.575371 12.582909 11.833425 11.022367 32 H 4.978372 5.210649 5.469859 5.366280 5.076748 33 H 4.276856 5.418236 6.333570 6.208764 5.230926 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269033 8.457570 9.132167 8.759017 7.673575 38 H 8.995128 10.087484 10.560476 10.047037 9.007842 39 H 11.054669 12.038476 12.340211 11.740879 10.788591 40 H 9.878065 10.576887 10.391072 9.527942 8.793545 41 H 7.470051 8.258112 8.169941 7.312033 6.456545 42 H 4.058591 5.018401 5.108664 4.175767 2.920097 43 H 4.451556 5.689586 6.162643 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795669 29 C 6.468180 5.543007 4.965627 3.756591 2.421154 30 C 5.103099 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873041 10.022685 11.363854 33 H 4.658939 5.297143 6.655071 7.248930 8.694843 34 H 3.871667 4.586698 6.227150 6.565219 7.933196 35 H 6.002442 7.045579 9.117722 8.853358 9.876903 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214331 4.849835 2.716136 2.745961 2.165688 39 H 8.162106 6.879147 5.061069 4.654551 3.405393 40 H 6.947164 6.183499 5.911000 4.625114 3.405616 41 H 4.466821 3.763628 4.059787 2.664936 2.146930 42 H 2.702892 3.910491 6.129682 5.934275 7.125798 43 H 2.781764 3.515344 5.260535 5.426772 6.739635 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429848 2.452779 3.717764 32 H 12.507010 13.754063 13.966705 12.958665 11.631234 33 H 9.553104 10.903728 11.457982 10.760069 9.390047 34 H 8.942513 10.221651 10.597875 9.768387 8.423469 35 H 11.123533 12.141584 12.048861 10.912893 9.774441 36 H 6.254805 7.323526 7.309471 6.214291 4.917229 37 H 2.889559 4.222729 5.269763 5.304208 4.313772 38 H 1.084924 2.129978 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330174 9.478065 9.586082 8.564384 7.279389 43 H 7.750493 8.999293 9.356085 8.542911 7.218632 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876811 4.161834 0.000000 34 H 11.984026 5.188039 3.807680 0.000000 35 H 13.251152 6.130478 7.322919 4.266348 0.000000 36 H 8.625420 6.780936 5.437745 4.511487 5.821571 37 H 6.602000 10.716991 7.270444 6.972095 10.037507 38 H 4.578455 12.512336 9.285208 8.859459 11.408446 39 H 2.670362 14.643638 11.625337 11.037514 13.110044 40 H 2.673952 13.296055 11.386280 10.283976 11.029122 41 H 4.597553 10.875825 8.953666 7.868355 8.912672 42 H 10.907860 4.578281 3.834523 4.521745 6.147318 43 H 10.729768 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612440 2.219634 0.000000 39 H 8.326377 4.667927 2.453912 0.000000 40 H 6.535488 6.329184 4.958635 4.302111 0.000000 41 H 4.103090 4.794024 4.298844 4.958024 2.482135 42 H 2.680803 7.106743 8.503019 10.412366 8.899908 43 H 3.325795 6.093714 7.711533 9.822779 9.072617 41 42 43 41 H 0.000000 42 H 6.535936 0.000000 43 H 6.700815 1.783491 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): 0.3176243 0.0584395 0.0553716 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 2805.3680051047 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= -0.000012 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2371 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3066 2922. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000483 -0.000000041 0.000000045 2 9 -0.000000757 -0.000000498 0.000000373 3 9 -0.000000754 0.000000069 -0.000000212 4 8 -0.000000021 0.000000015 -0.000000054 5 1 0.000000044 -0.000000080 0.000000100 6 7 -0.000000533 0.000000312 -0.000000402 7 7 -0.000000745 0.000000320 -0.000000406 8 7 -0.000000434 0.000000331 -0.000000398 9 7 0.000000237 -0.000000148 0.000000050 10 7 0.000001069 -0.000000193 0.000000267 11 6 -0.000000781 0.000000444 -0.000000415 12 6 -0.000000336 0.000000366 -0.000000318 13 6 -0.000000273 0.000000317 -0.000000346 14 6 -0.000000207 0.000000082 -0.000000137 15 6 -0.000000505 -0.000000106 0.000000014 16 6 -0.000000511 -0.000000166 0.000000129 17 6 -0.000000733 -0.000000472 0.000000253 18 6 -0.000001031 -0.000000495 0.000000158 19 6 -0.000000915 0.000000049 0.000000123 20 6 -0.000000632 -0.000000157 0.000000046 21 6 -0.000000122 0.000000059 -0.000000070 22 6 0.000000149 0.000000133 0.000000082 23 6 0.000000675 0.000000050 0.000000134 24 6 0.000000548 0.000000031 0.000000064 25 6 0.000000651 -0.000000087 0.000000113 26 6 0.000000960 -0.000000046 0.000000084 27 6 0.000001064 -0.000000295 0.000000173 28 6 0.000000892 -0.000000145 0.000000112 29 6 0.000000615 -0.000000009 0.000000023 30 6 0.000000487 -0.000000154 0.000000100 31 6 0.000000883 -0.000000040 0.000000584 32 1 -0.000000991 0.000000370 -0.000000480 33 1 -0.000000097 0.000000355 -0.000000339 34 1 -0.000000337 -0.000000223 0.000000168 35 1 -0.000001164 -0.000000471 0.000000309 36 1 -0.000000252 0.000000065 -0.000000097 37 1 0.000000923 -0.000000012 0.000000120 38 1 0.000001068 -0.000000031 0.000000198 39 1 0.000001249 -0.000000117 0.000000300 40 1 0.000000431 -0.000000101 0.000000208 41 1 0.000000250 -0.000000078 0.000000130 42 1 -0.000000442 0.000000365 -0.000000387 43 1 -0.000000103 0.000000431 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000045 Search for a local minimum. Step number 109 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 10 11 12 13 14 15 16 17 18 19 20 21 22 109 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00333 0.00461 0.00507 0.00797 Eigenvalues --- 0.01204 0.01505 0.01544 0.01699 0.01799 Eigenvalues --- 0.01832 0.01894 0.01954 0.02035 0.02068 Eigenvalues --- 0.02076 0.02088 0.02126 0.02138 0.02144 Eigenvalues --- 0.02179 0.02186 0.02210 0.02217 0.02247 Eigenvalues --- 0.02310 0.02345 0.02408 0.02494 0.02520 Eigenvalues --- 0.02550 0.03540 0.04379 0.04838 0.04930 Eigenvalues --- 0.05533 0.06206 0.06456 0.07378 0.07419 Eigenvalues --- 0.07778 0.08311 0.09429 0.12644 0.12880 Eigenvalues --- 0.15324 0.15649 0.15842 0.15877 0.15974 Eigenvalues --- 0.15991 0.16005 0.16007 0.16028 0.16111 Eigenvalues --- 0.16256 0.16457 0.19047 0.20919 0.22016 Eigenvalues --- 0.22577 0.22952 0.22977 0.23440 0.23690 Eigenvalues --- 0.23874 0.24350 0.24615 0.24889 0.24975 Eigenvalues --- 0.25085 0.25117 0.25506 0.25871 0.26190 Eigenvalues --- 0.27364 0.28582 0.32294 0.34088 0.34287 Eigenvalues --- 0.34352 0.34827 0.34962 0.35239 0.35347 Eigenvalues --- 0.35369 0.35400 0.35458 0.35581 0.35829 Eigenvalues --- 0.35937 0.36089 0.36356 0.36667 0.40001 Eigenvalues --- 0.40503 0.40860 0.41362 0.41893 0.42507 Eigenvalues --- 0.43837 0.43956 0.44658 0.45529 0.45856 Eigenvalues --- 0.46219 0.46645 0.46834 0.47448 0.48845 Eigenvalues --- 0.49365 0.50381 0.51686 0.52439 0.52635 Eigenvalues --- 0.53196 0.54802 0.54989 0.56590 0.57262 Eigenvalues --- 0.60199 0.66998 1.26870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.07562280D-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: 0.09724 0.90276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 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 3.34924 0.00000 0.00000 -0.00000 -0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 -0.00000 0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 -0.00000 0.00000 -0.00000 2.57558 R5 1.82574 -0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 0.00000 2.66144 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 -0.00000 0.00000 -0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R10 2.49372 -0.00000 -0.00000 0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71968 R13 2.52897 -0.00000 -0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 -0.00000 0.00000 -0.00000 0.00000 2.53657 R15 2.19547 -0.00000 0.00000 -0.00000 0.00000 2.19547 R16 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92183 0.00000 -0.00000 0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96285 -0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.64223 0.00000 -0.00000 0.00000 0.00000 2.64223 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05780 0.00000 -0.00000 0.00000 0.00000 2.05780 R30 2.57844 0.00000 -0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 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1.78452 0.00000 0.00000 -0.00000 -0.00000 1.78452 A5 1.91569 0.00000 -0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A7 2.25715 0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 -0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.15056 0.00000 -0.00000 0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 -0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 -0.00000 0.00000 2.21600 A14 2.14140 0.00000 -0.00000 0.00000 -0.00000 2.14140 A15 1.95959 -0.00000 0.00000 -0.00000 -0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 0.00000 1.87681 A17 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A18 1.91997 -0.00000 0.00000 -0.00000 0.00000 1.91997 A19 1.88220 0.00000 -0.00000 0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 -0.00000 0.00000 -0.00000 1.91425 A21 1.83798 0.00000 -0.00000 0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D104 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D105 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.235545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191723 5.345744 7.723916 2 9 0 -0.335873 7.412554 1.483833 3 9 0 2.977739 10.159951 4.812902 4 8 0 2.744273 5.924450 5.047890 5 1 0 1.795640 5.745324 5.010045 6 7 0 5.130056 6.101388 1.596955 7 7 0 4.904452 8.157172 2.514138 8 7 0 4.749715 7.198055 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171738 15.934269 11 6 0 5.130456 7.448867 1.423898 12 6 0 4.882306 5.982317 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210867 7.396438 3.246452 17 6 0 0.444867 8.101607 2.330074 18 6 0 0.410469 9.499380 2.324936 19 6 0 1.256426 10.162282 3.182613 20 6 0 2.068643 9.490687 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600822 23 6 0 1.744037 5.493611 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072037 6.430095 12.141099 27 6 0 0.716542 6.904111 13.393332 28 6 0 0.546417 8.280088 13.593529 29 6 0 0.737097 9.171736 12.529720 30 6 0 1.092035 8.687485 11.281689 31 6 0 0.179510 8.772716 14.884716 32 1 0 5.308387 7.923445 0.468541 33 1 0 4.790149 5.064127 3.447903 34 1 0 1.201957 6.313931 3.200291 35 1 0 -0.324846 10.004668 1.700606 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571480 4.612066 9.951378 38 1 0 1.206262 5.361713 12.008418 39 1 0 0.571536 6.216462 14.219348 40 1 0 0.605291 10.236657 12.687990 41 1 0 1.241782 9.368528 10.451424 42 1 0 4.693418 8.588149 4.956373 43 1 0 5.024705 6.919643 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444904 4.574402 0.966138 0.000000 6 N 6.836991 5.622128 5.607737 4.199074 4.784798 7 N 6.511897 5.392308 3.606613 4.008905 4.659536 8 N 5.312743 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608022 4.760737 4.200624 4.229331 10 N 9.348079 14.558742 11.586623 11.715597 11.607929 11 C 7.262885 5.466778 4.844535 4.599026 5.184931 12 C 5.572122 5.589403 4.979198 3.041003 3.754284 13 C 4.279981 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485638 17 C 6.303953 1.341817 4.100812 4.172986 3.815613 18 C 7.040920 2.370511 3.635548 5.063719 4.818864 19 C 6.685600 3.603092 2.370816 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359084 6.623885 4.437162 4.346879 24 C 2.558908 8.498975 6.086599 4.896956 4.846848 25 C 3.991258 9.719106 7.085329 6.355388 6.282188 26 C 4.684125 10.794663 8.440734 7.305180 7.200309 27 C 6.061926 11.966715 9.451840 8.643947 8.531515 28 C 6.765336 12.172748 9.302936 9.132773 9.036692 29 C 6.312678 11.236441 8.096068 8.399488 8.331046 30 C 5.003429 9.983103 6.897046 7.016017 6.963110 31 C 8.189640 13.479589 10.544948 10.557167 10.454000 32 H 8.306540 5.757559 5.413626 5.616146 6.140754 33 H 5.011528 5.970660 5.578124 2.736005 3.445490 34 H 4.730772 2.553061 4.532745 2.438044 1.987708 35 H 8.019910 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120309 7.691588 5.209797 5.074574 38 H 4.396402 10.832867 8.828175 7.150601 7.033616 39 H 6.750837 12.823703 10.479605 9.429830 9.302240 40 H 7.147016 11.592863 8.225047 9.030033 8.974400 41 H 4.952220 9.313029 5.952548 6.581590 6.560715 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934872 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633255 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880232 17 C 5.146779 4.463727 4.539429 6.594203 13.657855 18 C 5.860956 4.693953 5.039346 6.832647 13.623561 19 C 5.831825 4.216090 4.589355 6.116192 12.863791 20 C 5.183931 3.489486 3.577875 5.029390 12.088889 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896394 23 C 8.481374 7.987648 6.835192 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337188 8.379368 2.436602 5.387306 26 C 11.302855 10.504693 9.466719 3.717019 4.829369 27 C 12.620538 11.724573 10.732506 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429431 13.256514 12.412800 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248037 4.192470 3.664904 5.766901 13.117378 35 H 6.708375 5.605410 6.057637 7.738243 14.259502 36 H 6.276099 4.755606 4.183011 2.555968 9.718816 37 H 9.202061 8.887577 7.683285 3.342425 7.709902 38 H 11.150867 10.565631 9.441594 4.076593 5.628885 39 H 13.420810 12.631407 11.591398 5.821711 3.485850 40 H 12.672214 11.238963 10.569594 4.849338 3.492372 41 H 10.207571 8.825136 8.124722 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588698 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606993 23 C 8.837602 7.201409 5.657065 4.737060 5.834842 24 C 9.032481 7.622651 5.701278 4.792940 5.749094 25 C 10.393784 9.047215 7.018449 6.159527 7.020461 26 C 11.505089 10.018629 8.138311 7.296593 8.232913 27 C 12.768976 11.340388 9.372320 8.554132 9.425879 28 C 13.030897 11.778280 9.630709 8.835299 9.574734 29 C 12.066862 10.970588 8.710260 7.928057 8.560070 30 C 10.724695 9.600487 7.370384 6.555483 7.230844 31 C 14.403405 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666006 7.921916 6.570494 5.683203 6.795843 38 H 11.479877 9.854665 8.181421 7.345157 8.375079 39 H 13.639139 12.127620 10.254008 9.444007 10.360513 40 H 12.455066 11.509498 9.161639 8.420353 8.929413 41 H 10.015144 9.052810 6.731887 5.939048 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976984 4.248976 2.985236 22 C 4.478408 5.648293 6.066005 5.453522 4.276332 23 C 6.414830 7.599956 8.195523 7.750004 6.646292 24 C 6.522314 7.602233 7.965676 7.355247 6.286823 25 C 7.824285 8.813562 9.054563 8.386446 7.395044 26 C 8.948063 9.972137 10.306078 9.706580 8.708567 27 C 10.170837 11.131194 11.372709 10.731539 9.789341 28 C 10.405976 11.265327 11.335182 10.603487 9.740471 29 C 9.463361 10.259793 10.215266 9.413782 8.590333 30 C 8.139162 8.994081 9.019265 8.233898 7.342185 31 C 11.764652 12.575366 12.582904 11.833421 11.022365 32 H 4.978372 5.210650 5.469860 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269030 8.457567 9.132164 8.759015 7.673573 38 H 8.995120 10.087472 10.560465 10.047030 9.007838 39 H 11.054661 12.038466 12.340200 11.740872 10.788587 40 H 9.878067 10.576890 10.391075 9.527943 8.793545 41 H 7.470055 8.258117 8.169946 7.312036 6.456546 42 H 4.058592 5.018402 5.108665 4.175767 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248932 8.694845 34 H 3.871666 4.586696 6.227147 6.565217 7.933193 35 H 6.002440 7.045577 9.117718 8.853353 9.876898 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654551 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934277 7.125800 43 H 2.781764 3.515345 5.260537 5.426775 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507013 13.754065 13.966705 12.958663 11.631232 33 H 9.553109 10.903732 11.457984 10.760069 9.390047 34 H 8.942506 10.221645 10.597872 9.768387 8.423469 35 H 11.123523 12.141573 12.048855 10.912892 9.774441 36 H 6.254806 7.323527 7.309471 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330179 9.478070 9.586083 8.564382 7.279386 43 H 7.750501 8.999300 9.356088 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984023 5.188039 3.807682 0.000000 35 H 13.251145 6.130480 7.322921 4.266348 0.000000 36 H 8.625420 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716991 7.270446 6.972092 10.037502 38 H 4.578455 12.512341 9.285215 8.859449 11.408432 39 H 2.670362 14.643641 11.625343 11.037506 13.110031 40 H 2.673952 13.296052 11.386277 10.283979 11.029125 41 H 4.597553 10.875822 8.953663 7.868359 8.912677 42 H 10.907861 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535486 6.329186 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503028 10.412373 8.899903 43 H 3.325795 6.093717 7.711545 9.822789 9.072612 41 42 43 41 H 0.000000 42 H 6.535929 0.000000 43 H 6.700807 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680497069 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2929 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2917 850. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 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 0.000000471 0.000000033 0.000000064 2 9 -0.000000755 -0.000000501 0.000000375 3 9 -0.000000725 0.000000087 -0.000000183 4 8 0.000000018 0.000000050 -0.000000050 5 1 -0.000000012 -0.000000110 0.000000088 6 7 -0.000000536 0.000000399 -0.000000390 7 7 -0.000000732 0.000000360 -0.000000435 8 7 -0.000000436 0.000000339 -0.000000324 9 7 0.000000259 0.000000024 -0.000000003 10 7 0.000001060 -0.000000181 0.000000307 11 6 -0.000000772 0.000000332 -0.000000444 12 6 -0.000000329 0.000000343 -0.000000409 13 6 -0.000000321 0.000000316 -0.000000323 14 6 -0.000000196 0.000000158 -0.000000073 15 6 -0.000000471 -0.000000111 0.000000025 16 6 -0.000000501 -0.000000228 0.000000151 17 6 -0.000000761 -0.000000342 0.000000214 18 6 -0.000000957 -0.000000372 0.000000242 19 6 -0.000000990 -0.000000212 0.000000045 20 6 -0.000000711 -0.000000070 -0.000000027 21 6 -0.000000102 0.000000048 -0.000000106 22 6 0.000000176 0.000000014 -0.000000010 23 6 0.000000698 -0.000000050 0.000000070 24 6 0.000000524 -0.000000052 0.000000141 25 6 0.000000644 -0.000000050 0.000000146 26 6 0.000000939 -0.000000078 0.000000205 27 6 0.000001044 -0.000000058 0.000000233 28 6 0.000000852 -0.000000113 0.000000265 29 6 0.000000562 -0.000000139 0.000000214 30 6 0.000000462 -0.000000070 0.000000137 31 6 0.000000994 -0.000000186 0.000000184 32 1 -0.000000991 0.000000371 -0.000000455 33 1 -0.000000102 0.000000344 -0.000000324 34 1 -0.000000337 -0.000000231 0.000000161 35 1 -0.000001127 -0.000000506 0.000000326 36 1 -0.000000255 0.000000060 -0.000000091 37 1 0.000000913 -0.000000039 0.000000156 38 1 0.000001100 -0.000000056 0.000000182 39 1 0.000001286 -0.000000107 0.000000249 40 1 0.000000419 -0.000000133 0.000000166 41 1 0.000000233 -0.000000071 0.000000089 42 1 -0.000000441 0.000000364 -0.000000389 43 1 -0.000000092 0.000000424 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000012 Search for a local minimum. Step number 110 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 11 12 13 14 15 16 17 18 19 20 21 22 110 DE= -3.64D-12 DEPred=-6.24D-12 R= 5.83D-01 Trust test= 5.83D-01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00319 0.00460 0.00484 0.00809 Eigenvalues --- 0.01206 0.01510 0.01543 0.01700 0.01799 Eigenvalues --- 0.01831 0.01899 0.01947 0.02034 0.02067 Eigenvalues --- 0.02076 0.02090 0.02138 0.02141 0.02157 Eigenvalues --- 0.02179 0.02187 0.02210 0.02217 0.02270 Eigenvalues --- 0.02309 0.02346 0.02405 0.02493 0.02521 Eigenvalues --- 0.02552 0.03543 0.04376 0.04822 0.04924 Eigenvalues --- 0.05531 0.06219 0.06480 0.07321 0.07363 Eigenvalues --- 0.07762 0.08311 0.09426 0.12602 0.12758 Eigenvalues --- 0.15253 0.15671 0.15837 0.15876 0.15978 Eigenvalues --- 0.15991 0.16004 0.16007 0.16034 0.16112 Eigenvalues --- 0.16263 0.16453 0.19036 0.21028 0.22012 Eigenvalues --- 0.22587 0.22909 0.22954 0.23404 0.23686 Eigenvalues --- 0.23877 0.24341 0.24621 0.24888 0.24969 Eigenvalues --- 0.25087 0.25122 0.25508 0.25870 0.26172 Eigenvalues --- 0.27329 0.28603 0.32276 0.34086 0.34258 Eigenvalues --- 0.34348 0.34830 0.34964 0.35238 0.35344 Eigenvalues --- 0.35368 0.35406 0.35453 0.35577 0.35837 Eigenvalues --- 0.35929 0.36087 0.36352 0.36648 0.39974 Eigenvalues --- 0.40530 0.40919 0.41241 0.41946 0.42503 Eigenvalues --- 0.43775 0.43944 0.44634 0.45534 0.45830 Eigenvalues --- 0.46176 0.46609 0.46832 0.47361 0.48881 Eigenvalues --- 0.49307 0.50339 0.51674 0.52431 0.52673 Eigenvalues --- 0.53144 0.54691 0.54934 0.56589 0.57224 Eigenvalues --- 0.60208 0.66992 1.26874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.91868341D-14. 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= 8.75121134D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 -0.00000 0.00000 -0.00000 -0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 0.00000 0.00000 1.82574 R6 2.66144 0.00000 0.00000 0.00000 0.00000 2.66144 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49097 -0.00000 0.00000 -0.00000 -0.00000 2.49097 R9 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R10 2.49372 0.00000 0.00000 0.00000 0.00000 2.49372 R11 2.54629 0.00000 0.00000 0.00000 0.00000 2.54629 R12 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.92182 -0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 -0.00000 -0.00000 2.96285 R22 2.78680 -0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R24 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R25 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.64223 -0.00000 0.00000 -0.00000 -0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 0.00000 0.00000 0.00000 0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 -0.00000 0.00000 -0.00000 -0.00000 1.91569 A6 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 0.00000 0.00000 0.00000 0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A11 2.12054 -0.00000 0.00000 -0.00000 -0.00000 2.12054 A12 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A13 2.21600 0.00000 0.00000 0.00000 0.00000 2.21600 A14 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 0.00000 0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 -0.00000 0.00000 -0.00000 -0.00000 1.83798 A22 1.94824 -0.00000 0.00000 -0.00000 -0.00000 1.94824 A23 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A36 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A37 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 -0.00000 0.00000 -0.00000 -0.00000 2.15239 A39 2.12362 -0.00000 0.00000 -0.00000 -0.00000 2.12362 A40 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 A41 2.10742 -0.00000 0.00000 -0.00000 -0.00000 2.10742 A42 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 0.00000 0.00000 2.18991 A48 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A51 2.23650 -0.00000 0.00000 -0.00000 -0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A65 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A66 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88041 0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 -0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 0.00000 0.00000 1.27683 D8 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D30 1.14433 -0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 -0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 -0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 -0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 -0.00000 0.00000 -0.00000 -0.00000 1.98645 D42 -1.09038 -0.00000 0.00000 -0.00000 -0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 0.00000 0.00000 -0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 -0.00000 -0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 -0.00000 -0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 -0.00000 -0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 0.00000 0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 -0.00000 -0.00000 0.01202 D75 0.00808 0.00000 0.00000 0.00000 0.00000 0.00808 D76 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00000 -0.00000 -3.06670 D80 0.07445 -0.00000 0.00000 -0.00000 -0.00000 0.07445 D81 0.08717 0.00000 0.00000 -0.00000 -0.00000 0.08717 D82 -3.05486 -0.00000 0.00000 -0.00000 -0.00000 -3.05486 D83 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13363 D94 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 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=-5.348339D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7723 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6924 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3418 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3629 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9661 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4084 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3182 -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) 1.3474 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4392 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3383 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3423 -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) 1.5462 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0882 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5679 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4747 -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) 1.3982 -DE/DX = 0.0 ! ! R28 R(18,19) 1.375 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3644 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3855 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3972 -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) 1.4013 -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) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3849 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0586 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8281 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3706 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2454 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7607 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8616 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3249 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2442 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2827 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2181 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.498 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3392 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9674 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6934 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2763 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5336 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4918 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0064 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.842 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6784 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.3087 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6258 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1366 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5767 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8024 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5152 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8946 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4577 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5465 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2376 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2556 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3754 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4854 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.784 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6192 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6795 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8549 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3228 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.6746 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.2756 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.7461 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.925 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8153 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0932 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0859 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6327 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4726 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8269 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4782 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3776 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1419 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5827 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9354 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4785 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6984 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2083 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0933 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6854 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6775 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6359 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7649 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3857 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8493 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0041 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9097 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0861 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7733 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8336 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.393 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6788 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9352 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.386 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9348 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9896 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2582 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7787 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1086 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3835 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.0355 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.0022 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.157 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1639 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7596 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3297 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6367 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2712 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.8657 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0653 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.538 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3996 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5685 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.7301 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.238 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2081 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.9337 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.041 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -74.865 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.9933 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.8859 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5672 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5927 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6657 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9643 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5653 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.1587 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.4107 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.724 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.5521 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.7 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1422 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.8661 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8818 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.0694 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3589 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.8152 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4742 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1247 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5858 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5479 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5404 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.468 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4437 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.2735 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.8148 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.805 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0415 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4081 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3554 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6307 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0056 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.7073 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6564 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9674 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.8146 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.1043 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.743 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1513 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.0457 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.745 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.058 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4607 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1397 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5878 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7107 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8042 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.415 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0921 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6888 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.463 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7925 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9798 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3497 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.7091 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.2659 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.9945 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.0306 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8377 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5557 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1873 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4193 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8551 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0905 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1692 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8852 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0706 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9328 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5439 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3183 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0665 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9992 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7964 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1378 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0844 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9588 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9815 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0247 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0347 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9795 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9219 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191723 5.345744 7.723916 2 9 0 -0.335873 7.412554 1.483833 3 9 0 2.977739 10.159951 4.812902 4 8 0 2.744273 5.924450 5.047890 5 1 0 1.795640 5.745324 5.010045 6 7 0 5.130056 6.101388 1.596955 7 7 0 4.904452 8.157172 2.514138 8 7 0 4.749715 7.198055 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171738 15.934269 11 6 0 5.130456 7.448867 1.423898 12 6 0 4.882306 5.982317 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210867 7.396438 3.246452 17 6 0 0.444867 8.101607 2.330074 18 6 0 0.410469 9.499380 2.324936 19 6 0 1.256426 10.162282 3.182613 20 6 0 2.068643 9.490687 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600822 23 6 0 1.744037 5.493611 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072037 6.430095 12.141099 27 6 0 0.716542 6.904111 13.393332 28 6 0 0.546417 8.280088 13.593529 29 6 0 0.737097 9.171736 12.529720 30 6 0 1.092035 8.687485 11.281689 31 6 0 0.179510 8.772716 14.884716 32 1 0 5.308387 7.923445 0.468541 33 1 0 4.790149 5.064127 3.447903 34 1 0 1.201957 6.313931 3.200291 35 1 0 -0.324846 10.004668 1.700606 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571480 4.612066 9.951378 38 1 0 1.206262 5.361713 12.008418 39 1 0 0.571536 6.216462 14.219348 40 1 0 0.605291 10.236657 12.687990 41 1 0 1.241782 9.368528 10.451424 42 1 0 4.693418 8.588149 4.956373 43 1 0 5.024705 6.919643 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444904 4.574402 0.966138 0.000000 6 N 6.836991 5.622128 5.607737 4.199074 4.784798 7 N 6.511897 5.392308 3.606613 4.008905 4.659536 8 N 5.312743 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608022 4.760737 4.200624 4.229331 10 N 9.348079 14.558742 11.586623 11.715597 11.607929 11 C 7.262885 5.466778 4.844535 4.599026 5.184931 12 C 5.572122 5.589403 4.979198 3.041003 3.754284 13 C 4.279981 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485638 17 C 6.303953 1.341817 4.100812 4.172986 3.815613 18 C 7.040920 2.370511 3.635548 5.063719 4.818864 19 C 6.685600 3.603092 2.370816 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359084 6.623885 4.437162 4.346879 24 C 2.558908 8.498975 6.086599 4.896956 4.846848 25 C 3.991258 9.719106 7.085329 6.355388 6.282188 26 C 4.684125 10.794663 8.440734 7.305180 7.200309 27 C 6.061926 11.966715 9.451840 8.643947 8.531515 28 C 6.765336 12.172748 9.302936 9.132773 9.036692 29 C 6.312678 11.236441 8.096068 8.399488 8.331046 30 C 5.003429 9.983103 6.897046 7.016017 6.963110 31 C 8.189640 13.479589 10.544948 10.557167 10.454000 32 H 8.306540 5.757559 5.413626 5.616146 6.140754 33 H 5.011528 5.970660 5.578124 2.736005 3.445490 34 H 4.730772 2.553061 4.532745 2.438044 1.987708 35 H 8.019910 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120309 7.691588 5.209797 5.074574 38 H 4.396402 10.832867 8.828175 7.150601 7.033616 39 H 6.750837 12.823703 10.479605 9.429830 9.302240 40 H 7.147016 11.592863 8.225047 9.030033 8.974400 41 H 4.952220 9.313029 5.952548 6.581590 6.560715 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934872 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633255 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880232 17 C 5.146779 4.463727 4.539429 6.594203 13.657855 18 C 5.860956 4.693953 5.039346 6.832647 13.623561 19 C 5.831825 4.216090 4.589355 6.116192 12.863791 20 C 5.183931 3.489486 3.577875 5.029390 12.088889 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896394 23 C 8.481374 7.987648 6.835192 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337188 8.379368 2.436602 5.387306 26 C 11.302855 10.504693 9.466719 3.717019 4.829369 27 C 12.620538 11.724573 10.732506 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429431 13.256514 12.412800 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248037 4.192470 3.664904 5.766901 13.117378 35 H 6.708375 5.605410 6.057637 7.738243 14.259502 36 H 6.276099 4.755606 4.183011 2.555968 9.718816 37 H 9.202061 8.887577 7.683285 3.342425 7.709902 38 H 11.150867 10.565631 9.441594 4.076593 5.628885 39 H 13.420810 12.631407 11.591398 5.821711 3.485850 40 H 12.672214 11.238963 10.569594 4.849338 3.492372 41 H 10.207571 8.825136 8.124722 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588698 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606993 23 C 8.837602 7.201409 5.657065 4.737060 5.834842 24 C 9.032481 7.622651 5.701278 4.792940 5.749094 25 C 10.393784 9.047215 7.018449 6.159527 7.020461 26 C 11.505089 10.018629 8.138311 7.296593 8.232913 27 C 12.768976 11.340388 9.372320 8.554132 9.425879 28 C 13.030897 11.778280 9.630709 8.835299 9.574734 29 C 12.066862 10.970588 8.710260 7.928057 8.560070 30 C 10.724695 9.600487 7.370384 6.555483 7.230844 31 C 14.403405 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666006 7.921916 6.570494 5.683203 6.795843 38 H 11.479877 9.854665 8.181421 7.345157 8.375079 39 H 13.639139 12.127620 10.254008 9.444007 10.360513 40 H 12.455066 11.509498 9.161639 8.420353 8.929413 41 H 10.015144 9.052810 6.731887 5.939048 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976984 4.248976 2.985236 22 C 4.478408 5.648293 6.066005 5.453522 4.276332 23 C 6.414830 7.599956 8.195523 7.750004 6.646292 24 C 6.522314 7.602233 7.965676 7.355247 6.286823 25 C 7.824285 8.813562 9.054563 8.386446 7.395044 26 C 8.948063 9.972137 10.306078 9.706580 8.708567 27 C 10.170837 11.131194 11.372709 10.731539 9.789341 28 C 10.405976 11.265327 11.335182 10.603487 9.740471 29 C 9.463361 10.259793 10.215266 9.413782 8.590333 30 C 8.139162 8.994081 9.019265 8.233898 7.342185 31 C 11.764652 12.575366 12.582904 11.833421 11.022365 32 H 4.978372 5.210650 5.469860 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269030 8.457567 9.132164 8.759015 7.673573 38 H 8.995120 10.087472 10.560465 10.047030 9.007838 39 H 11.054661 12.038466 12.340200 11.740872 10.788587 40 H 9.878067 10.576890 10.391075 9.527943 8.793545 41 H 7.470055 8.258117 8.169946 7.312036 6.456546 42 H 4.058592 5.018402 5.108665 4.175767 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248932 8.694845 34 H 3.871666 4.586696 6.227147 6.565217 7.933193 35 H 6.002440 7.045577 9.117718 8.853353 9.876898 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654551 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934277 7.125800 43 H 2.781764 3.515345 5.260537 5.426775 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507013 13.754065 13.966705 12.958663 11.631232 33 H 9.553109 10.903732 11.457984 10.760069 9.390047 34 H 8.942506 10.221645 10.597872 9.768387 8.423469 35 H 11.123523 12.141573 12.048855 10.912892 9.774441 36 H 6.254806 7.323527 7.309471 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330179 9.478070 9.586083 8.564382 7.279386 43 H 7.750501 8.999300 9.356088 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984023 5.188039 3.807682 0.000000 35 H 13.251145 6.130480 7.322921 4.266348 0.000000 36 H 8.625420 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716991 7.270446 6.972092 10.037502 38 H 4.578455 12.512341 9.285215 8.859449 11.408432 39 H 2.670362 14.643641 11.625343 11.037506 13.110031 40 H 2.673952 13.296052 11.386277 10.283979 11.029125 41 H 4.597553 10.875822 8.953663 7.868359 8.912677 42 H 10.907861 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535486 6.329186 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503028 10.412373 8.899903 43 H 3.325795 6.093717 7.711545 9.822789 9.072612 41 42 43 41 H 0.000000 42 H 6.535929 0.000000 43 H 6.700807 1.783491 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): 0.3176242 0.0584395 0.0553716 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11791 -24.79893 -24.79787 -19.27727 -14.49713 Alpha occ. eigenvalues -- -14.43950 -14.42595 -14.41245 -14.39397 -10.35454 Alpha occ. eigenvalues -- -10.34304 -10.32938 -10.32332 -10.32118 -10.31724 Alpha occ. eigenvalues -- -10.30331 -10.30295 -10.30256 -10.30118 -10.29048 Alpha occ. eigenvalues -- -10.28916 -10.28323 -10.28078 -10.27882 -10.27714 Alpha occ. eigenvalues -- -10.27559 -10.26928 -10.25821 -10.25119 -10.23578 Alpha occ. eigenvalues -- -8.08542 -6.02224 -6.01859 -6.01641 -1.25857 Alpha occ. eigenvalues -- -1.25157 -1.12148 -1.10962 -1.03543 -0.94682 Alpha occ. eigenvalues -- -0.94128 -0.92026 -0.90349 -0.87907 -0.86763 Alpha occ. eigenvalues -- -0.86539 -0.83750 -0.80550 -0.80327 -0.77791 Alpha occ. eigenvalues -- -0.76967 -0.74694 -0.69828 -0.68765 -0.66084 Alpha occ. eigenvalues -- -0.65680 -0.64177 -0.63590 -0.62739 -0.61601 Alpha occ. eigenvalues -- -0.60309 -0.59284 -0.57528 -0.56829 -0.55661 Alpha occ. eigenvalues -- -0.54828 -0.53944 -0.52625 -0.52007 -0.51443 Alpha occ. eigenvalues -- -0.50098 -0.48942 -0.48624 -0.48114 -0.47820 Alpha occ. eigenvalues -- -0.47435 -0.46528 -0.46235 -0.45500 -0.45415 Alpha occ. eigenvalues -- -0.44447 -0.44294 -0.43831 -0.43324 -0.43058 Alpha occ. eigenvalues -- -0.42450 -0.40692 -0.40546 -0.39336 -0.39097 Alpha occ. eigenvalues -- -0.38529 -0.38264 -0.37921 -0.36691 -0.35536 Alpha occ. eigenvalues -- -0.34676 -0.34170 -0.34000 -0.33130 -0.32541 Alpha occ. eigenvalues -- -0.30639 -0.29706 -0.29438 -0.28196 -0.27446 Alpha occ. eigenvalues -- -0.27120 -0.24964 -0.19798 Alpha virt. eigenvalues -- -0.15935 -0.07728 -0.02944 -0.01871 -0.00040 Alpha virt. eigenvalues -- 0.00445 0.01106 0.01174 0.03255 0.03508 Alpha virt. eigenvalues -- 0.05722 0.06305 0.07958 0.10019 0.10178 Alpha virt. eigenvalues -- 0.10633 0.11412 0.12614 0.13877 0.14219 Alpha virt. eigenvalues -- 0.14674 0.15218 0.15712 0.16492 0.16911 Alpha virt. eigenvalues -- 0.17579 0.17590 0.17873 0.18330 0.19064 Alpha virt. eigenvalues -- 0.19940 0.20307 0.20860 0.21881 0.22413 Alpha virt. eigenvalues -- 0.23301 0.23923 0.25014 0.25791 0.26916 Alpha virt. eigenvalues -- 0.27350 0.28489 0.29367 0.30102 0.31285 Alpha virt. eigenvalues -- 0.32123 0.32959 0.34109 0.34769 0.35265 Alpha virt. eigenvalues -- 0.36193 0.37209 0.38675 0.40217 0.40547 Alpha virt. eigenvalues -- 0.41411 0.43871 0.44653 0.45408 0.47151 Alpha virt. eigenvalues -- 0.48104 0.48586 0.49623 0.49797 0.50156 Alpha virt. eigenvalues -- 0.50806 0.51675 0.52477 0.53354 0.53860 Alpha virt. eigenvalues -- 0.54013 0.54267 0.54799 0.55147 0.55869 Alpha virt. eigenvalues -- 0.56504 0.56723 0.57754 0.57775 0.58084 Alpha virt. eigenvalues -- 0.58885 0.59578 0.59675 0.60121 0.60153 Alpha virt. eigenvalues -- 0.60926 0.61790 0.62484 0.62835 0.62846 Alpha virt. eigenvalues -- 0.64188 0.64707 0.65339 0.65979 0.66617 Alpha virt. eigenvalues -- 0.66756 0.67072 0.67359 0.67874 0.68863 Alpha virt. eigenvalues -- 0.70760 0.70843 0.71336 0.71913 0.72590 Alpha virt. eigenvalues -- 0.72931 0.73249 0.74205 0.74891 0.75963 Alpha virt. eigenvalues -- 0.76520 0.77402 0.77765 0.78059 0.78670 Alpha virt. eigenvalues -- 0.79211 0.79406 0.80001 0.80550 0.81171 Alpha virt. eigenvalues -- 0.82202 0.82851 0.83405 0.83621 0.84123 Alpha virt. eigenvalues -- 0.84821 0.85184 0.85967 0.86538 0.86942 Alpha virt. eigenvalues -- 0.87377 0.88049 0.88588 0.88881 0.89269 Alpha virt. eigenvalues -- 0.90402 0.90543 0.90848 0.91937 0.92850 Alpha virt. eigenvalues -- 0.93262 0.94407 0.94850 0.95459 0.96670 Alpha virt. eigenvalues -- 0.97542 0.98574 0.99262 0.99952 1.01103 Alpha virt. eigenvalues -- 1.01767 1.02894 1.04370 1.05685 1.06394 Alpha virt. eigenvalues -- 1.07954 1.10470 1.11394 1.11823 1.12961 Alpha virt. eigenvalues -- 1.13456 1.15542 1.16543 1.16722 1.18257 Alpha virt. eigenvalues -- 1.19743 1.20641 1.21644 1.22689 1.22995 Alpha virt. eigenvalues -- 1.24019 1.24425 1.25185 1.25853 1.27977 Alpha virt. eigenvalues -- 1.28168 1.29748 1.30365 1.30866 1.31553 Alpha virt. eigenvalues -- 1.32002 1.33806 1.34974 1.35691 1.35964 Alpha virt. eigenvalues -- 1.36509 1.36839 1.37286 1.37902 1.38654 Alpha virt. eigenvalues -- 1.39333 1.40560 1.41486 1.42574 1.42997 Alpha virt. eigenvalues -- 1.44004 1.44817 1.46222 1.46993 1.47537 Alpha virt. eigenvalues -- 1.47806 1.49183 1.50137 1.50245 1.51072 Alpha virt. eigenvalues -- 1.52254 1.52321 1.53594 1.54509 1.55470 Alpha virt. eigenvalues -- 1.58124 1.58874 1.61806 1.62604 1.64306 Alpha virt. eigenvalues -- 1.66726 1.67239 1.69070 1.70746 1.72099 Alpha virt. eigenvalues -- 1.72994 1.74956 1.75996 1.76659 1.77236 Alpha virt. eigenvalues -- 1.77722 1.78761 1.79465 1.80277 1.81126 Alpha virt. eigenvalues -- 1.82017 1.82491 1.83562 1.83900 1.84742 Alpha virt. eigenvalues -- 1.85840 1.87338 1.88268 1.88755 1.88992 Alpha virt. eigenvalues -- 1.89542 1.91436 1.91654 1.92251 1.92534 Alpha virt. eigenvalues -- 1.93396 1.93501 1.95162 1.95615 1.96223 Alpha virt. eigenvalues -- 1.96407 1.97270 1.97363 1.98778 2.00154 Alpha virt. eigenvalues -- 2.00696 2.01575 2.02798 2.03239 2.03778 Alpha virt. eigenvalues -- 2.05064 2.05440 2.06329 2.06612 2.07526 Alpha virt. eigenvalues -- 2.08864 2.09885 2.10454 2.11100 2.11928 Alpha virt. eigenvalues -- 2.13286 2.13555 2.15482 2.16685 2.17287 Alpha virt. eigenvalues -- 2.19467 2.20453 2.22482 2.23283 2.24804 Alpha virt. eigenvalues -- 2.24972 2.25938 2.26843 2.28049 2.28577 Alpha virt. eigenvalues -- 2.28802 2.30354 2.31063 2.31460 2.31868 Alpha virt. eigenvalues -- 2.32738 2.33153 2.34812 2.36060 2.37049 Alpha virt. eigenvalues -- 2.38277 2.39127 2.39310 2.40015 2.40636 Alpha virt. eigenvalues -- 2.42159 2.43217 2.43944 2.44879 2.45327 Alpha virt. eigenvalues -- 2.47605 2.47858 2.48784 2.49596 2.49918 Alpha virt. eigenvalues -- 2.50508 2.51841 2.52365 2.53437 2.53739 Alpha virt. eigenvalues -- 2.55393 2.55893 2.57416 2.58570 2.60198 Alpha virt. eigenvalues -- 2.60521 2.61063 2.62240 2.63509 2.64186 Alpha virt. eigenvalues -- 2.64428 2.64733 2.64840 2.66424 2.67170 Alpha virt. eigenvalues -- 2.67686 2.68969 2.70300 2.70950 2.71428 Alpha virt. eigenvalues -- 2.72653 2.75130 2.77289 2.77711 2.79012 Alpha virt. eigenvalues -- 2.81509 2.82798 2.83535 2.83886 2.83961 Alpha virt. eigenvalues -- 2.85517 2.88052 2.89780 2.91525 2.94544 Alpha virt. eigenvalues -- 2.96294 2.96755 2.98192 2.99479 3.05179 Alpha virt. eigenvalues -- 3.05480 3.07532 3.08382 3.10133 3.13367 Alpha virt. eigenvalues -- 3.15360 3.17457 3.19351 3.19740 3.22003 Alpha virt. eigenvalues -- 3.25806 3.27476 3.31518 3.34016 3.36643 Alpha virt. eigenvalues -- 3.39701 3.41983 3.42831 3.45137 3.45704 Alpha virt. eigenvalues -- 3.50138 3.52020 3.52492 3.58484 3.68610 Alpha virt. eigenvalues -- 3.81208 3.84491 3.95877 4.05028 4.06201 Alpha virt. eigenvalues -- 4.07188 4.10392 4.12703 4.14084 4.16058 Alpha virt. eigenvalues -- 4.16349 4.18552 4.19976 4.23758 4.24423 Alpha virt. eigenvalues -- 4.30072 4.33867 4.35606 4.39861 4.43003 Alpha virt. eigenvalues -- 4.43538 4.44380 4.48414 4.55001 4.63932 Alpha virt. eigenvalues -- 4.66048 4.72481 4.79800 4.91816 5.24569 Alpha virt. eigenvalues -- 5.55537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.263242 -0.000000 -0.000003 0.022267 -0.000475 0.000000 2 F -0.000000 9.095135 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.132348 0.000010 0.000001 -0.000000 4 O 0.022267 0.000000 0.000010 8.206246 0.287825 -0.000054 5 H -0.000475 0.000000 0.000001 0.287825 0.385305 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000054 0.000004 6.753135 7 N 0.000000 0.000000 -0.000056 0.000116 0.000002 -0.067031 8 N -0.000032 -0.000000 -0.000392 -0.002120 -0.000227 -0.076995 9 N -0.074829 -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 0.449302 12 C 0.000002 -0.000000 -0.000010 0.003507 -0.000322 0.509352 13 C 0.000018 0.000000 -0.003273 -0.068937 0.008629 0.005701 14 C -0.002358 -0.000020 -0.001761 0.199314 -0.025891 -0.000052 15 C 0.000921 0.004346 -0.063220 -0.035786 -0.005775 -0.000090 16 C -0.000023 -0.041220 0.002128 -0.004452 0.004806 -0.000218 17 C -0.000010 0.277114 0.000081 0.000912 -0.000030 -0.000013 18 C 0.000001 -0.042354 0.001985 -0.000008 -0.000034 0.000000 19 C -0.000003 0.004106 -0.039036 -0.000080 0.000010 0.000001 20 C -0.000074 0.000059 0.248393 0.002504 0.000419 0.000011 21 C -0.077040 0.000000 -0.002749 -0.056532 -0.003919 -0.000001 22 C 0.265902 0.000000 0.000800 -0.008178 0.001365 0.000000 23 C 0.302750 0.000000 0.000000 0.000617 -0.000166 0.000000 24 C -0.075210 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001788 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -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 0.000151 -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 -0.041860 33 H 0.000033 -0.000000 0.000000 0.004392 -0.000167 -0.030008 34 H -0.000076 -0.000742 -0.000014 0.007138 0.001085 0.000009 35 H -0.000000 0.000114 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004371 -0.000000 0.018348 0.002686 -0.000042 -0.000000 37 H -0.028000 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 0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013160 0.002864 -0.000202 -0.000170 43 H 0.000951 -0.000000 0.000151 -0.001478 -0.000313 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000032 -0.074829 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000392 -0.000006 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002120 0.000238 0.000000 0.000005 0.003507 5 H 0.000002 -0.000227 0.000006 0.000000 0.000001 -0.000322 6 N -0.067031 -0.076995 -0.000000 0.000000 0.449302 0.509352 7 N 6.790163 0.277086 -0.000000 0.000000 0.468109 -0.104567 8 N 0.277086 6.773811 0.000000 0.000000 -0.115147 0.366229 9 N -0.000000 0.000000 6.934883 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.711801 0.000000 0.000000 11 C 0.468109 -0.115147 0.000000 0.000000 4.711936 -0.126334 12 C -0.104567 0.366229 -0.000000 0.000000 -0.126334 4.709209 13 C -0.053250 0.231959 -0.000025 -0.000000 0.009306 -0.042427 14 C 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0.534340 4.872232 0.495033 30 C 0.503650 -0.065312 -0.045193 -0.040057 0.495033 4.965299 31 C 0.001094 0.005134 -0.040612 0.245920 -0.040745 0.004729 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004732 0.002291 0.000071 0.000001 0.000001 -0.000175 38 H -0.035863 0.373305 -0.030650 0.003401 0.000503 0.004332 39 H 0.002657 -0.028286 0.379962 -0.037476 0.003770 0.000534 40 H 0.002780 0.000482 0.003841 -0.038654 0.380793 -0.027891 41 H -0.037869 0.004274 0.000442 0.003397 -0.032371 0.377941 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000033 -0.000076 -0.000000 0.004371 2 F 0.000000 -0.000000 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-0.006291 -0.010370 -0.000167 -0.000160 -0.011111 0.000000 25 C -0.004732 -0.035863 0.002657 0.002780 -0.037869 0.000000 26 C 0.002291 0.373305 -0.028286 0.000482 0.004274 0.000000 27 C 0.000071 -0.030650 0.379962 0.003841 0.000442 -0.000000 28 C 0.000001 0.003401 -0.037476 -0.038654 0.003397 0.000000 29 C 0.000001 0.000503 0.003770 0.380793 -0.032371 -0.000000 30 C -0.000175 0.004332 0.000534 -0.027891 0.377941 -0.000000 31 C 0.000000 -0.000202 -0.005065 -0.005249 -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 0.000077 0.000490 37 H 0.453095 0.002663 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002663 0.539592 -0.004193 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004193 0.513572 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.512006 -0.003942 0.000000 41 H -0.000008 -0.000130 0.000014 -0.003942 0.507332 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483695 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017424 43 1 S 0.000951 2 F -0.000000 3 F 0.000151 4 O -0.001478 5 H -0.000313 6 N 0.000116 7 N 0.002561 8 N -0.037244 9 N -0.000024 10 N 0.000000 11 C -0.000215 12 C -0.000825 13 C 0.386299 14 C -0.042004 15 C 0.006044 16 C 0.000013 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002115 22 C 0.001014 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 0.001088 34 H -0.000006 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 -0.017424 43 H 0.516606 Mulliken charges: 1 1 S 0.395512 2 F -0.296539 3 F -0.306885 4 O -0.563038 5 H 0.348110 6 N -0.501138 7 N -0.274205 8 N -0.305718 9 N -0.497415 10 N -0.501154 11 C 0.191233 12 C 0.282438 13 C -0.071491 14 C 0.148850 15 C -0.016173 16 C -0.231942 17 C 0.356720 18 C -0.224701 19 C -0.134736 20 C 0.317016 21 C -0.084602 22 C 0.042202 23 C -0.370343 24 C 0.289549 25 C 0.047208 26 C -0.150590 27 C -0.113717 28 C 0.043216 29 C -0.107474 30 C -0.132862 31 C 0.275613 32 H 0.162057 33 H 0.179878 34 H 0.155440 35 H 0.159050 36 H 0.212708 37 H 0.213602 38 H 0.153352 39 H 0.174268 40 H 0.175605 41 H 0.176234 42 H 0.198195 43 H 0.186668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.395512 2 F -0.296539 3 F -0.306885 4 O -0.214929 6 N -0.501138 7 N -0.274205 8 N -0.305718 9 N -0.497415 10 N -0.501154 11 C 0.353290 12 C 0.462317 13 C 0.313371 14 C 0.148850 15 C -0.016173 16 C -0.076501 17 C 0.356720 18 C -0.065651 19 C -0.134736 20 C 0.317016 21 C 0.128106 22 C 0.042202 23 C -0.156741 24 C 0.289549 25 C 0.047208 26 C 0.002762 27 C 0.060551 28 C 0.043216 29 C 0.068131 30 C 0.043372 31 C 0.275613 Electronic spatial extent (au): = 101855.8114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0119 Y= -7.2529 Z= 4.0967 Tot= 8.3299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4527 YY= -282.4306 ZZ= -200.1876 XY= -7.8667 XZ= 31.5633 YZ= -40.0889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.5709 YY= -60.4069 ZZ= 21.8360 XY= -7.8667 XZ= 31.5633 YZ= -40.0889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.2475 YYY= -5238.3371 ZZZ= -5215.3165 XYY= -502.5793 XXY= -1393.7899 XXZ= -1171.6259 XZZ= -4.0122 YZZ= -2325.7586 YYZ= -1969.1629 XYZ= 166.8687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7815.8092 YYYY= -76216.9852 ZZZZ= -108653.2595 XXXY= -8331.7399 XXXZ= -5475.9130 YYYX= -9824.7347 YYYZ= -36604.8261 ZZZX= -1622.8046 ZZZY= -50757.9564 XXYY= -12300.3832 XXZZ= -12612.8609 YYZZ= -34922.3170 XXYZ= -9107.8438 YYXZ= -1021.1346 ZZXY= -337.6650 N-N= 2.805368049707D+03 E-N=-9.715541864457D+03 KE= 1.740995797519D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,2.191 7232011,5.3457435742,7.7239158155\F,-0.3358725181,7.4125538015,1.48383 31386\F,2.9777393988,10.1599505454,4.8129022812\O,2.7442730757,5.92444 9745,5.0478904409\H,1.7956398914,5.7453237562,5.0100445081\N,5.1300561 589,6.101388146,1.5969551833\N,4.904451692,8.157172436,2.5141384857\N, 4.7497149729,7.1980546435,3.4518129318\N,1.8939962991,7.7149604624,8.7 514482021\N,-0.1187844867,9.1717380795,15.9342691297\C,5.1304558633,7. 448866533,1.4238976754\C,4.8823059724,5.9823166865,2.8861392706\C,4.43 42783891,7.5409045203,4.8135116302\C,2.9406460014,7.3157726332,5.14366 06932\C,2.0295102854,8.0986371931,4.1360959662\C,1.2108674958,7.396437 619,3.2464519754\C,0.4448672714,8.1016073044,2.3300738337\C,0.41046943 41,9.4993801144,2.3249355408\C,1.2564262278,10.1622821702,3.1826133367 \C,2.0686430177,9.4906867276,4.0492080519\C,2.5903066272,7.8358488224, 6.4784086437\C,2.2186381082,7.1135980475,7.6008224416\C,1.7440370767,5 .4936107007,9.3493221602\C,1.6364853956,6.8335091044,9.7304742251\C,1. 2623031656,7.3127798495,11.0701205602\C,1.0720367849,6.4300948348,12.1 410990193\C,0.7165422231,6.9041109756,13.3933321946\C,0.5464173037,8.2 800883412,13.5935289264\C,0.7370972256,9.1717358027,12.5297197819\C,1. 0920351026,8.6874846229,11.2816893265\C,0.1795103355,8.7727158692,14.8 847160383\H,5.3083868224,7.9234446167,0.4685409859\H,4.7901489292,5.06 41269071,3.4479030205\H,1.2019573973,6.3139314226,3.2002910449\H,-0.32 48455412,10.0046682276,1.7006056442\H,2.6080643482,8.9128059852,6.6094 297962\H,1.5714795197,4.6120657131,9.9513779995\H,1.2062616752,5.36171 2932,12.0084182068\H,0.5715362677,6.2164624282,14.2193478456\H,0.60529 14186,10.2366567971,12.6879901236\H,1.2417819677,9.3685283462,10.45142 3927\H,4.6934183422,8.5881487934,4.95637292\H,5.0247048608,6.919643168 1,5.4922630769\\Version=ES64L-G16RevA.03\HF=-1753.0891088\RMSD=1.046e- 09\RMSF=4.389e-07\Dipole=0.0046809,-2.853504,1.6117757\Quadrupole=28.6 765334,-44.911078,16.2345446,-5.8487273,23.4665762,-29.8051467\PG=C01 [X(C21H13F2N5O1S1)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 15 hours 22 minutes 4.1 seconds. Elapsed time: 0 days 3 hours 50 minutes 48.0 seconds. File lengths (MBytes): RWF= 354 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 18:51:59 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-48628.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1917232011,5.3457435742,7.7239158155 F,0,-0.3358725181,7.4125538015,1.4838331386 F,0,2.9777393988,10.1599505454,4.8129022812 O,0,2.7442730757,5.924449745,5.0478904409 H,0,1.7956398914,5.7453237562,5.0100445081 N,0,5.1300561589,6.101388146,1.5969551833 N,0,4.904451692,8.157172436,2.5141384857 N,0,4.7497149729,7.1980546435,3.4518129318 N,0,1.8939962991,7.7149604624,8.7514482021 N,0,-0.1187844867,9.1717380795,15.9342691297 C,0,5.1304558633,7.448866533,1.4238976754 C,0,4.8823059724,5.9823166865,2.8861392706 C,0,4.4342783891,7.5409045203,4.8135116302 C,0,2.9406460014,7.3157726332,5.1436606932 C,0,2.0295102854,8.0986371931,4.1360959662 C,0,1.2108674958,7.396437619,3.2464519754 C,0,0.4448672714,8.1016073044,2.3300738337 C,0,0.4104694341,9.4993801144,2.3249355408 C,0,1.2564262278,10.1622821702,3.1826133367 C,0,2.0686430177,9.4906867276,4.0492080519 C,0,2.5903066272,7.8358488224,6.4784086437 C,0,2.2186381082,7.1135980475,7.6008224416 C,0,1.7440370767,5.4936107007,9.3493221602 C,0,1.6364853956,6.8335091044,9.7304742251 C,0,1.2623031656,7.3127798495,11.0701205602 C,0,1.0720367849,6.4300948348,12.1410990193 C,0,0.7165422231,6.9041109756,13.3933321946 C,0,0.5464173037,8.2800883412,13.5935289264 C,0,0.7370972256,9.1717358027,12.5297197819 C,0,1.0920351026,8.6874846229,11.2816893265 C,0,0.1795103355,8.7727158692,14.8847160383 H,0,5.3083868224,7.9234446167,0.4685409859 H,0,4.7901489292,5.0641269071,3.4479030205 H,0,1.2019573973,6.3139314226,3.2002910449 H,0,-0.3248455412,10.0046682276,1.7006056442 H,0,2.6080643482,8.9128059852,6.6094297962 H,0,1.5714795197,4.6120657131,9.9513779995 H,0,1.2062616752,5.361712932,12.0084182068 H,0,0.5715362677,6.2164624282,14.2193478456 H,0,0.6052914186,10.2366567971,12.6879901236 H,0,1.2417819677,9.3685283462,10.451423927 H,0,4.6934183422,8.5881487934,4.95637292 H,0,5.0247048608,6.9196431681,5.4922630769 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7723 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6924 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3418 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3629 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9661 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4084 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3585 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3182 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) 1.3474 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4392 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3383 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3423 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) 1.5462 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5679 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4747 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) 1.3982 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.375 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0889 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3644 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3855 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3972 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) 1.4013 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) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3849 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0586 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.8281 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3706 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2454 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7607 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8616 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3249 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2442 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2827 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2181 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.498 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3392 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9674 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6934 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.2763 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5336 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.4918 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0064 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.842 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6784 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.3087 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.6258 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1366 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.5767 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.8024 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.5152 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8946 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4577 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5465 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.2376 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2556 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3754 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4854 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.784 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6192 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.6795 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.8549 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3228 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.6746 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.2756 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.7461 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.925 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.8153 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0932 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0859 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6327 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4726 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8269 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.4782 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3776 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1419 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5827 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.9354 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4785 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6984 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2083 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0933 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6854 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6775 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6359 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7649 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3857 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8493 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0041 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9097 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0861 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7733 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8336 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.393 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6788 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9352 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.386 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9348 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9896 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2582 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.7787 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1086 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3835 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.0355 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.0022 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.157 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1639 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7596 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.3297 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.6367 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2712 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -177.8657 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0653 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.538 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3996 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.5685 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.7301 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.238 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.2081 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.9337 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.041 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -74.865 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.9933 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.8859 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5672 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5927 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6657 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9643 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5653 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.1587 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.4107 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.724 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.5521 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.7 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.1422 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -175.8661 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.8818 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.0694 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3589 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 113.8152 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4742 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1247 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.5858 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.5479 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.5404 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -112.468 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.4437 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.2735 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.8148 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -177.805 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.0415 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4081 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.3554 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.6307 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0056 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.7073 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.6564 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9674 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.8146 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.1043 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.743 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1513 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 6.0457 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.745 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.058 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.4607 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.1397 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.5878 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.7107 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.8042 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.415 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.0921 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.6888 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.463 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7925 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9798 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3497 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -175.7091 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 4.2659 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 4.9945 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -175.0306 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8377 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.5557 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1873 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4193 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8551 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0905 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1692 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8852 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0706 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9328 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5439 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3183 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0665 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9992 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7964 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1378 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0844 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9588 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9815 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0247 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0347 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9795 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9219 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0229 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 2.191723 5.345744 7.723916 2 9 0 -0.335873 7.412554 1.483833 3 9 0 2.977739 10.159951 4.812902 4 8 0 2.744273 5.924450 5.047890 5 1 0 1.795640 5.745324 5.010045 6 7 0 5.130056 6.101388 1.596955 7 7 0 4.904452 8.157172 2.514138 8 7 0 4.749715 7.198055 3.451813 9 7 0 1.893996 7.714960 8.751448 10 7 0 -0.118784 9.171738 15.934269 11 6 0 5.130456 7.448867 1.423898 12 6 0 4.882306 5.982317 2.886139 13 6 0 4.434278 7.540905 4.813512 14 6 0 2.940646 7.315773 5.143661 15 6 0 2.029510 8.098637 4.136096 16 6 0 1.210867 7.396438 3.246452 17 6 0 0.444867 8.101607 2.330074 18 6 0 0.410469 9.499380 2.324936 19 6 0 1.256426 10.162282 3.182613 20 6 0 2.068643 9.490687 4.049208 21 6 0 2.590307 7.835849 6.478409 22 6 0 2.218638 7.113598 7.600822 23 6 0 1.744037 5.493611 9.349322 24 6 0 1.636485 6.833509 9.730474 25 6 0 1.262303 7.312780 11.070121 26 6 0 1.072037 6.430095 12.141099 27 6 0 0.716542 6.904111 13.393332 28 6 0 0.546417 8.280088 13.593529 29 6 0 0.737097 9.171736 12.529720 30 6 0 1.092035 8.687485 11.281689 31 6 0 0.179510 8.772716 14.884716 32 1 0 5.308387 7.923445 0.468541 33 1 0 4.790149 5.064127 3.447903 34 1 0 1.201957 6.313931 3.200291 35 1 0 -0.324846 10.004668 1.700606 36 1 0 2.608064 8.912806 6.609430 37 1 0 1.571480 4.612066 9.951378 38 1 0 1.206262 5.361713 12.008418 39 1 0 0.571536 6.216462 14.219348 40 1 0 0.605291 10.236657 12.687990 41 1 0 1.241782 9.368528 10.451424 42 1 0 4.693418 8.588149 4.956373 43 1 0 5.024705 6.919643 5.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042661 0.000000 3 F 5.680529 5.441591 0.000000 4 O 2.793085 4.940066 4.248434 0.000000 5 H 2.771578 4.444904 4.574402 0.966138 0.000000 6 N 6.836991 5.622128 5.607737 4.199074 4.784798 7 N 6.511897 5.392308 3.606613 4.008905 4.659536 8 N 5.312743 5.457303 3.710160 2.862050 3.642125 9 N 2.599549 7.608022 4.760737 4.200624 4.229331 10 N 9.348079 14.558742 11.586623 11.715597 11.607929 11 C 7.262885 5.466778 4.844535 4.599026 5.184931 12 C 5.572122 5.589403 4.979198 3.041003 3.754284 13 C 4.279981 5.818726 2.996816 2.350314 3.197679 14 C 3.331609 4.913174 2.863586 1.408373 1.948128 15 C 4.525173 3.619426 2.367745 2.463604 2.521223 16 C 5.021465 2.345099 3.634915 2.786263 2.485638 17 C 6.303953 1.341817 4.100812 4.172986 3.815613 18 C 7.040920 2.370511 3.635548 5.063719 4.818864 19 C 6.685600 3.603092 2.370816 4.863350 4.810382 20 C 5.540684 4.084297 1.362938 3.764557 3.876272 21 C 2.812611 5.804092 2.885388 2.392391 2.675422 22 C 1.772339 6.635696 4.198690 2.864931 2.960276 23 C 1.692405 8.359084 6.623885 4.437162 4.346879 24 C 2.558908 8.498975 6.086599 4.896956 4.846848 25 C 3.991258 9.719106 7.085329 6.355388 6.282188 26 C 4.684125 10.794663 8.440734 7.305180 7.200309 27 C 6.061926 11.966715 9.451840 8.643947 8.531515 28 C 6.765336 12.172748 9.302936 9.132773 9.036692 29 C 6.312678 11.236441 8.096068 8.399488 8.331046 30 C 5.003429 9.983103 6.897046 7.016017 6.963110 31 C 8.189640 13.479589 10.544948 10.557167 10.454000 32 H 8.306540 5.757559 5.413626 5.616146 6.140754 33 H 5.011528 5.970660 5.578124 2.736005 3.445490 34 H 4.730772 2.553061 4.532745 2.438044 1.987708 35 H 8.019910 2.601186 4.540657 6.105079 5.795762 36 H 3.760233 6.098300 2.218004 3.374497 3.640194 37 H 2.425814 9.120309 7.691588 5.209797 5.074574 38 H 4.396402 10.832867 8.828175 7.150601 7.033616 39 H 6.750837 12.823703 10.479605 9.429830 9.302240 40 H 7.147016 11.592863 8.225047 9.030033 8.974400 41 H 4.952220 9.313029 5.952548 6.581590 6.560715 42 H 4.942769 6.223690 2.331244 3.301944 4.059760 43 H 3.934872 6.711651 3.892453 2.527498 3.469643 6 7 8 9 10 6 N 0.000000 7 N 2.262382 0.000000 8 N 2.188112 1.350216 0.000000 9 N 8.016388 6.939915 6.042223 0.000000 10 N 15.573566 14.365311 13.542874 7.600421 0.000000 11 C 1.358546 1.319621 2.078536 8.014891 15.526548 12 C 1.318163 2.206552 1.347437 6.806901 14.333074 13 C 3.592012 2.426513 1.439191 4.689421 12.126881 14 C 4.341355 3.388049 2.479705 3.777692 11.368463 15 C 4.477681 3.301433 2.945981 4.633255 12.040083 16 C 4.445001 3.841558 3.550348 5.556357 12.880232 17 C 5.146779 4.463727 4.539429 6.594203 13.657855 18 C 5.860956 4.693953 5.039346 6.832647 13.623561 19 C 5.831825 4.216090 4.589355 6.116192 12.863791 20 C 5.183931 3.489486 3.577875 5.029390 12.088889 21 C 5.769512 4.601517 3.772281 2.380372 9.926584 22 C 6.748877 5.846109 4.860840 1.338271 8.896394 23 C 8.481374 7.987648 6.835192 2.305284 7.769186 24 C 8.882295 8.031637 7.017598 1.342297 6.858233 25 C 10.303778 9.337188 8.379368 2.436602 5.387306 26 C 11.302855 10.504693 9.466719 3.717019 4.829369 27 C 12.620538 11.724573 10.732506 4.857053 3.506603 28 C 13.025907 11.906320 11.031451 5.057775 2.591640 29 C 12.175815 10.895322 10.119531 4.211407 3.510483 30 C 10.806830 9.575265 8.769492 2.826847 4.831882 31 C 14.429431 13.256514 12.412800 6.455640 1.161792 32 H 2.150584 2.098157 3.120612 8.961478 16.437797 33 H 2.148827 3.232942 2.134314 6.598652 14.031373 34 H 4.248037 4.192470 3.664904 5.766901 13.117378 35 H 6.708375 5.605410 6.057637 7.738243 14.259502 36 H 6.276099 4.755606 4.183011 2.555968 9.718816 37 H 9.202061 8.887577 7.683285 3.342425 7.709902 38 H 11.150867 10.565631 9.441594 4.076593 5.628885 39 H 13.420810 12.631407 11.591398 5.821711 3.485850 40 H 12.672214 11.238963 10.569594 4.849338 3.492372 41 H 10.207571 8.825136 8.124722 2.459591 5.652562 42 H 4.202418 2.488932 2.049203 4.796021 12.000503 43 H 3.981716 3.227254 2.077635 4.588698 11.855923 11 12 13 14 15 11 C 0.000000 12 C 2.085785 0.000000 13 C 3.461592 2.518867 0.000000 14 C 4.318520 3.262599 1.546163 0.000000 15 C 4.170622 3.765587 2.559857 1.567875 0.000000 16 C 4.322919 3.950826 3.587050 2.568665 1.398115 17 C 4.816842 4.948885 4.732574 3.842228 2.402669 18 C 5.224437 5.716818 5.120515 4.372087 2.804225 19 C 5.046168 5.541391 4.430598 3.845116 2.401129 20 C 4.520617 4.645222 3.159437 2.586207 1.395307 21 C 5.670114 4.646853 2.501821 1.474710 2.422804 22 C 6.837067 5.532012 3.586189 2.569010 3.606993 23 C 8.837602 7.201409 5.657065 4.737060 5.834842 24 C 9.032481 7.622651 5.701278 4.792940 5.749094 25 C 10.393784 9.047215 7.018449 6.159527 7.020461 26 C 11.505089 10.018629 8.138311 7.296593 8.232913 27 C 12.768976 11.340388 9.372320 8.554132 9.425879 28 C 13.030897 11.778280 9.630709 8.835299 9.574734 29 C 12.066862 10.970588 8.710260 7.928057 8.560070 30 C 10.724695 9.600487 7.370384 6.555483 7.230844 31 C 14.403405 13.185919 11.002253 10.229111 10.927475 32 H 1.081476 3.129585 4.448502 5.275624 4.922670 33 H 3.146330 1.080344 2.850607 3.371374 4.159686 34 H 4.458335 3.708588 3.815212 2.793458 2.178474 35 H 6.030672 6.685748 6.197546 5.454193 3.886844 36 H 5.949397 5.255743 2.905597 2.193081 2.667391 37 H 9.666006 7.921916 6.570494 5.683203 6.795843 38 H 11.479877 9.854665 8.181421 7.345157 8.375079 39 H 13.639139 12.127620 10.254008 9.444007 10.360513 40 H 12.455066 11.509498 9.161639 8.420353 8.929413 41 H 10.015144 9.052810 6.731887 5.939048 6.489723 42 H 3.737291 3.333453 1.088248 2.173989 2.829997 43 H 4.104005 2.773218 1.093285 2.149824 3.492908 16 17 18 19 20 16 C 0.000000 17 C 1.387000 0.000000 18 C 2.431501 1.398205 0.000000 19 C 2.766956 2.373148 1.375025 0.000000 20 C 2.401265 2.742556 2.392223 1.364450 0.000000 21 C 3.541395 4.677843 4.976984 4.248976 2.985236 22 C 4.478408 5.648293 6.066005 5.453522 4.276332 23 C 6.414830 7.599956 8.195523 7.750004 6.646292 24 C 6.522314 7.602233 7.965676 7.355247 6.286823 25 C 7.824285 8.813562 9.054563 8.386446 7.395044 26 C 8.948063 9.972137 10.306078 9.706580 8.708567 27 C 10.170837 11.131194 11.372709 10.731539 9.789341 28 C 10.405976 11.265327 11.335182 10.603487 9.740471 29 C 9.463361 10.259793 10.215266 9.413782 8.590333 30 C 8.139162 8.994081 9.019265 8.233898 7.342185 31 C 11.764652 12.575366 12.582904 11.833421 11.022365 32 H 4.978372 5.210650 5.469860 5.366281 5.076747 33 H 4.276858 5.418238 6.333571 6.208765 5.230927 34 H 1.083527 2.127498 3.397026 3.848777 3.400526 35 H 3.398665 2.147168 1.088941 2.172926 3.392477 36 H 3.944763 4.863163 4.850813 3.889883 2.679488 37 H 7.269030 8.457567 9.132164 8.759015 7.673573 38 H 8.995120 10.087472 10.560465 10.047030 9.007838 39 H 11.054661 12.038466 12.340200 11.740872 10.788587 40 H 9.878067 10.576890 10.391075 9.527943 8.793545 41 H 7.470055 8.258117 8.169946 7.312036 6.456546 42 H 4.058592 5.018402 5.108665 4.175767 2.920097 43 H 4.451557 5.689586 6.162644 5.481707 4.175042 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 3.800578 2.430403 0.000000 24 C 3.534175 2.225482 1.397201 0.000000 25 C 4.808431 3.604203 2.550018 1.471178 0.000000 26 C 6.028876 4.732439 3.020365 2.508477 1.400832 27 C 7.224631 5.987766 4.404461 3.777275 2.421193 28 C 7.416183 6.330052 5.216516 4.266618 2.795670 29 C 6.468179 5.543007 4.965628 3.756591 2.421154 30 C 5.103098 4.158742 3.789456 2.477886 1.401273 31 C 8.795207 7.743760 6.621243 5.696447 4.225517 32 H 6.596525 7.814847 9.873042 10.022686 11.363855 33 H 4.658939 5.297144 6.655073 7.248932 8.694845 34 H 3.871666 4.586696 6.227147 6.565217 7.933193 35 H 6.002440 7.045577 9.117718 8.853353 9.876898 36 H 1.085043 2.090852 4.465921 3.874062 4.926349 37 H 4.846886 3.493077 1.081374 2.233346 2.939563 38 H 6.214333 4.849836 2.716135 2.745962 2.165688 39 H 8.162107 6.879148 5.061069 4.654551 3.405393 40 H 6.947162 6.183499 5.911001 4.625114 3.405616 41 H 4.466819 3.763627 4.059788 2.664936 2.146930 42 H 2.702892 3.910492 6.129683 5.934277 7.125800 43 H 2.781764 3.515345 5.260537 5.426775 6.739638 26 27 28 29 30 26 C 0.000000 27 C 1.385336 0.000000 28 C 2.410042 1.400834 0.000000 29 C 2.789230 2.426597 1.401101 0.000000 30 C 2.415532 2.789346 2.410036 1.384940 0.000000 31 C 3.716438 2.450370 1.429849 2.452780 3.717764 32 H 12.507013 13.754065 13.966705 12.958663 11.631232 33 H 9.553109 10.903732 11.457984 10.760069 9.390047 34 H 8.942506 10.221645 10.597872 9.768387 8.423469 35 H 11.123523 12.141573 12.048855 10.912892 9.774441 36 H 6.254806 7.323527 7.309471 6.214290 4.917227 37 H 2.889559 4.222729 5.269763 5.304209 4.313773 38 H 1.084924 2.129977 3.385984 3.874035 3.406162 39 H 2.148315 1.084523 2.156579 3.408210 3.873849 40 H 3.873868 3.408188 2.156763 1.084656 2.148147 41 H 3.393848 3.873507 3.397213 2.147731 1.084244 42 H 8.330179 9.478070 9.586083 8.564382 7.279386 43 H 7.750501 8.999300 9.356088 8.542909 7.218629 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.876813 4.161835 0.000000 34 H 11.984023 5.188039 3.807682 0.000000 35 H 13.251145 6.130480 7.322921 4.266348 0.000000 36 H 8.625420 6.780936 5.437745 4.511487 5.821570 37 H 6.602001 10.716991 7.270446 6.972092 10.037502 38 H 4.578455 12.512341 9.285215 8.859449 11.408432 39 H 2.670362 14.643641 11.625343 11.037506 13.110031 40 H 2.673952 13.296052 11.386277 10.283979 11.029125 41 H 4.597553 10.875822 8.953663 7.868359 8.912677 42 H 10.907861 4.578281 3.834523 4.521746 6.147318 43 H 10.729770 5.130875 2.770806 4.498157 7.246498 36 37 38 39 40 36 H 0.000000 37 H 5.544321 0.000000 38 H 6.612442 2.219633 0.000000 39 H 8.326378 4.667927 2.453912 0.000000 40 H 6.535486 6.329186 4.958635 4.302111 0.000000 41 H 4.103088 4.794026 4.298844 4.958024 2.482135 42 H 2.680802 7.106744 8.503028 10.412373 8.899903 43 H 3.325795 6.093717 7.711545 9.822789 9.072612 41 42 43 41 H 0.000000 42 H 6.535929 0.000000 43 H 6.700807 1.783491 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): 0.3176242 0.0584395 0.0553716 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 2805.3680497069 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-48628.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2929 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2917 850. Error on total polarization charges = 0.00608 SCF Done: E(RPBE1PBE) = -1753.08910879 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -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 0.10659646D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38630304D-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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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= 1.65D+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= 3.19D+02 4.12D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.62D+00 2.56D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.09D-02 1.60D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.93D-05 9.07D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.38D-07 2.71D-05. 59 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.84D-10 9.55D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.23D-13 2.92D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.51D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 835 with 132 vectors. Isotropic polarizability for W= 0.000000 501.97 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 -- -89.11791 -24.79893 -24.79787 -19.27727 -14.49713 Alpha occ. eigenvalues -- -14.43950 -14.42595 -14.41245 -14.39397 -10.35454 Alpha occ. eigenvalues -- -10.34304 -10.32938 -10.32332 -10.32118 -10.31724 Alpha occ. eigenvalues -- -10.30331 -10.30295 -10.30256 -10.30118 -10.29048 Alpha occ. eigenvalues -- -10.28916 -10.28323 -10.28078 -10.27882 -10.27714 Alpha occ. eigenvalues -- -10.27559 -10.26928 -10.25821 -10.25119 -10.23578 Alpha occ. eigenvalues -- -8.08542 -6.02224 -6.01859 -6.01641 -1.25857 Alpha occ. eigenvalues -- -1.25157 -1.12148 -1.10962 -1.03543 -0.94682 Alpha occ. eigenvalues -- -0.94128 -0.92026 -0.90349 -0.87907 -0.86763 Alpha occ. eigenvalues -- -0.86539 -0.83750 -0.80550 -0.80327 -0.77791 Alpha occ. eigenvalues -- -0.76967 -0.74694 -0.69828 -0.68765 -0.66084 Alpha occ. eigenvalues -- -0.65680 -0.64177 -0.63590 -0.62739 -0.61601 Alpha occ. eigenvalues -- -0.60309 -0.59284 -0.57528 -0.56829 -0.55661 Alpha occ. eigenvalues -- -0.54828 -0.53944 -0.52625 -0.52007 -0.51443 Alpha occ. eigenvalues -- -0.50098 -0.48942 -0.48624 -0.48114 -0.47820 Alpha occ. eigenvalues -- -0.47435 -0.46528 -0.46235 -0.45500 -0.45415 Alpha occ. eigenvalues -- -0.44447 -0.44294 -0.43831 -0.43324 -0.43058 Alpha occ. eigenvalues -- -0.42450 -0.40692 -0.40546 -0.39336 -0.39097 Alpha occ. eigenvalues -- -0.38529 -0.38264 -0.37921 -0.36691 -0.35536 Alpha occ. eigenvalues -- -0.34676 -0.34170 -0.34000 -0.33130 -0.32541 Alpha occ. eigenvalues -- -0.30639 -0.29706 -0.29438 -0.28196 -0.27446 Alpha occ. eigenvalues -- -0.27120 -0.24964 -0.19798 Alpha virt. eigenvalues -- -0.15935 -0.07728 -0.02944 -0.01871 -0.00040 Alpha virt. eigenvalues -- 0.00445 0.01106 0.01174 0.03255 0.03508 Alpha virt. eigenvalues -- 0.05722 0.06305 0.07958 0.10019 0.10178 Alpha virt. eigenvalues -- 0.10633 0.11412 0.12614 0.13877 0.14219 Alpha virt. eigenvalues -- 0.14674 0.15218 0.15712 0.16492 0.16911 Alpha virt. eigenvalues -- 0.17579 0.17590 0.17873 0.18330 0.19064 Alpha virt. eigenvalues -- 0.19940 0.20307 0.20860 0.21881 0.22413 Alpha virt. eigenvalues -- 0.23301 0.23923 0.25014 0.25791 0.26916 Alpha virt. eigenvalues -- 0.27350 0.28489 0.29367 0.30102 0.31285 Alpha virt. eigenvalues -- 0.32123 0.32959 0.34109 0.34769 0.35265 Alpha virt. eigenvalues -- 0.36193 0.37209 0.38675 0.40217 0.40547 Alpha virt. eigenvalues -- 0.41411 0.43871 0.44653 0.45408 0.47151 Alpha virt. eigenvalues -- 0.48104 0.48586 0.49623 0.49797 0.50156 Alpha virt. eigenvalues -- 0.50806 0.51675 0.52477 0.53354 0.53860 Alpha virt. eigenvalues -- 0.54013 0.54267 0.54799 0.55147 0.55869 Alpha virt. eigenvalues -- 0.56504 0.56723 0.57754 0.57775 0.58084 Alpha virt. eigenvalues -- 0.58885 0.59578 0.59675 0.60121 0.60153 Alpha virt. eigenvalues -- 0.60926 0.61790 0.62484 0.62835 0.62846 Alpha virt. eigenvalues -- 0.64188 0.64707 0.65339 0.65979 0.66617 Alpha virt. eigenvalues -- 0.66756 0.67072 0.67359 0.67874 0.68863 Alpha virt. eigenvalues -- 0.70760 0.70843 0.71336 0.71913 0.72590 Alpha virt. eigenvalues -- 0.72931 0.73249 0.74205 0.74891 0.75963 Alpha virt. eigenvalues -- 0.76520 0.77402 0.77765 0.78059 0.78670 Alpha virt. eigenvalues -- 0.79211 0.79406 0.80001 0.80550 0.81171 Alpha virt. eigenvalues -- 0.82202 0.82851 0.83405 0.83621 0.84123 Alpha virt. eigenvalues -- 0.84821 0.85184 0.85967 0.86538 0.86942 Alpha virt. eigenvalues -- 0.87377 0.88049 0.88588 0.88881 0.89269 Alpha virt. eigenvalues -- 0.90402 0.90543 0.90848 0.91937 0.92850 Alpha virt. eigenvalues -- 0.93262 0.94407 0.94850 0.95459 0.96670 Alpha virt. eigenvalues -- 0.97542 0.98574 0.99262 0.99952 1.01103 Alpha virt. eigenvalues -- 1.01767 1.02894 1.04370 1.05685 1.06394 Alpha virt. eigenvalues -- 1.07954 1.10470 1.11394 1.11823 1.12961 Alpha virt. eigenvalues -- 1.13456 1.15542 1.16543 1.16722 1.18257 Alpha virt. eigenvalues -- 1.19743 1.20641 1.21644 1.22689 1.22995 Alpha virt. eigenvalues -- 1.24019 1.24425 1.25185 1.25853 1.27977 Alpha virt. eigenvalues -- 1.28168 1.29748 1.30365 1.30866 1.31553 Alpha virt. eigenvalues -- 1.32002 1.33806 1.34974 1.35691 1.35964 Alpha virt. eigenvalues -- 1.36509 1.36839 1.37286 1.37902 1.38654 Alpha virt. eigenvalues -- 1.39333 1.40560 1.41486 1.42574 1.42997 Alpha virt. eigenvalues -- 1.44004 1.44817 1.46222 1.46993 1.47537 Alpha virt. eigenvalues -- 1.47806 1.49183 1.50137 1.50245 1.51072 Alpha virt. eigenvalues -- 1.52254 1.52321 1.53594 1.54509 1.55470 Alpha virt. eigenvalues -- 1.58124 1.58874 1.61806 1.62604 1.64306 Alpha virt. eigenvalues -- 1.66726 1.67239 1.69070 1.70746 1.72099 Alpha virt. eigenvalues -- 1.72994 1.74957 1.75996 1.76659 1.77236 Alpha virt. eigenvalues -- 1.77722 1.78761 1.79465 1.80277 1.81126 Alpha virt. eigenvalues -- 1.82017 1.82491 1.83562 1.83900 1.84742 Alpha virt. eigenvalues -- 1.85840 1.87338 1.88268 1.88755 1.88992 Alpha virt. eigenvalues -- 1.89542 1.91436 1.91654 1.92251 1.92534 Alpha virt. eigenvalues -- 1.93396 1.93501 1.95162 1.95615 1.96223 Alpha virt. eigenvalues -- 1.96407 1.97270 1.97363 1.98778 2.00154 Alpha virt. eigenvalues -- 2.00696 2.01575 2.02798 2.03239 2.03778 Alpha virt. eigenvalues -- 2.05064 2.05440 2.06329 2.06612 2.07526 Alpha virt. eigenvalues -- 2.08864 2.09885 2.10454 2.11100 2.11928 Alpha virt. eigenvalues -- 2.13286 2.13555 2.15482 2.16685 2.17287 Alpha virt. eigenvalues -- 2.19467 2.20453 2.22482 2.23283 2.24804 Alpha virt. eigenvalues -- 2.24972 2.25938 2.26843 2.28049 2.28577 Alpha virt. eigenvalues -- 2.28802 2.30354 2.31063 2.31460 2.31868 Alpha virt. eigenvalues -- 2.32738 2.33153 2.34812 2.36060 2.37049 Alpha virt. eigenvalues -- 2.38277 2.39127 2.39310 2.40015 2.40636 Alpha virt. eigenvalues -- 2.42159 2.43217 2.43944 2.44879 2.45327 Alpha virt. eigenvalues -- 2.47605 2.47858 2.48784 2.49596 2.49918 Alpha virt. eigenvalues -- 2.50508 2.51841 2.52365 2.53437 2.53739 Alpha virt. eigenvalues -- 2.55393 2.55893 2.57416 2.58570 2.60198 Alpha virt. eigenvalues -- 2.60521 2.61063 2.62240 2.63509 2.64186 Alpha virt. eigenvalues -- 2.64428 2.64733 2.64840 2.66424 2.67170 Alpha virt. eigenvalues -- 2.67686 2.68969 2.70300 2.70950 2.71428 Alpha virt. eigenvalues -- 2.72653 2.75130 2.77289 2.77711 2.79012 Alpha virt. eigenvalues -- 2.81509 2.82798 2.83535 2.83886 2.83961 Alpha virt. eigenvalues -- 2.85517 2.88052 2.89780 2.91525 2.94544 Alpha virt. eigenvalues -- 2.96294 2.96755 2.98192 2.99479 3.05179 Alpha virt. eigenvalues -- 3.05480 3.07532 3.08382 3.10133 3.13367 Alpha virt. eigenvalues -- 3.15360 3.17457 3.19351 3.19740 3.22003 Alpha virt. eigenvalues -- 3.25806 3.27476 3.31518 3.34016 3.36643 Alpha virt. eigenvalues -- 3.39701 3.41983 3.42831 3.45137 3.45704 Alpha virt. eigenvalues -- 3.50138 3.52020 3.52492 3.58484 3.68610 Alpha virt. eigenvalues -- 3.81208 3.84491 3.95877 4.05028 4.06201 Alpha virt. eigenvalues -- 4.07188 4.10392 4.12703 4.14084 4.16058 Alpha virt. eigenvalues -- 4.16349 4.18552 4.19976 4.23758 4.24423 Alpha virt. eigenvalues -- 4.30072 4.33867 4.35606 4.39861 4.43003 Alpha virt. eigenvalues -- 4.43538 4.44380 4.48414 4.55001 4.63932 Alpha virt. eigenvalues -- 4.66048 4.72481 4.79800 4.91816 5.24569 Alpha virt. eigenvalues -- 5.55537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.263242 -0.000000 -0.000003 0.022267 -0.000475 0.000000 2 F -0.000000 9.095135 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.132348 0.000010 0.000001 -0.000000 4 O 0.022267 0.000000 0.000010 8.206245 0.287825 -0.000054 5 H -0.000475 0.000000 0.000001 0.287825 0.385305 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000054 0.000004 6.753135 7 N 0.000000 0.000000 -0.000056 0.000116 0.000002 -0.067031 8 N -0.000032 -0.000000 -0.000392 -0.002120 -0.000227 -0.076995 9 N -0.074829 -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 0.449302 12 C 0.000002 -0.000000 -0.000010 0.003507 -0.000322 0.509352 13 C 0.000018 0.000000 -0.003273 -0.068937 0.008629 0.005701 14 C -0.002358 -0.000020 -0.001761 0.199315 -0.025891 -0.000052 15 C 0.000921 0.004346 -0.063220 -0.035786 -0.005775 -0.000090 16 C -0.000023 -0.041220 0.002128 -0.004452 0.004806 -0.000218 17 C -0.000010 0.277113 0.000081 0.000912 -0.000030 -0.000013 18 C 0.000001 -0.042354 0.001985 -0.000008 -0.000034 0.000000 19 C -0.000003 0.004106 -0.039036 -0.000080 0.000010 0.000001 20 C -0.000074 0.000059 0.248393 0.002504 0.000419 0.000011 21 C -0.077040 0.000000 -0.002749 -0.056532 -0.003919 -0.000001 22 C 0.265902 0.000000 0.000800 -0.008178 0.001365 0.000000 23 C 0.302750 0.000000 0.000000 0.000617 -0.000166 0.000000 24 C -0.075210 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001788 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -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 0.000151 -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 -0.041860 33 H 0.000033 -0.000000 0.000000 0.004392 -0.000167 -0.030008 34 H -0.000076 -0.000742 -0.000014 0.007138 0.001085 0.000009 35 H -0.000000 0.000114 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004371 -0.000000 0.018348 0.002686 -0.000042 -0.000000 37 H -0.028000 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 0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013160 0.002864 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0.000348 0.000334 16 C -0.000715 0.004023 0.000000 0.000000 0.000173 0.001791 17 C 0.000047 -0.000134 -0.000000 0.000000 0.000093 0.000016 18 C -0.000048 0.000032 0.000000 0.000000 -0.000004 0.000002 19 C -0.000043 -0.000223 -0.000001 0.000000 -0.000009 -0.000013 20 C 0.003567 -0.002011 -0.000023 0.000000 0.000061 -0.000031 21 C -0.000124 0.005034 -0.049760 0.000000 -0.000000 0.000268 22 C -0.000001 -0.000013 0.381091 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113497 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465040 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064248 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005038 -0.000087 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000122 -0.000102 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.097310 0.000000 0.000000 29 C -0.000000 0.000000 0.000638 -0.000032 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009861 -0.000086 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.885916 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C 0.000000 -0.000000 -0.000005 0.003294 0.002818 -0.000432 21 C -0.000000 -0.000000 0.000039 0.000579 0.000003 0.350577 22 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000000 -0.026671 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000414 25 C 0.001094 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005134 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040612 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245920 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040745 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004729 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.673640 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.511657 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.485017 0.000062 0.000000 -0.000001 34 H -0.000000 0.000000 0.000062 0.537122 -0.000134 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000134 0.539780 0.000000 36 H 0.000000 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0.000020 0.000001 -0.000003 0.015567 0.000002 10 N 0.000000 -0.000000 0.000537 0.000506 -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 0.003832 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374173 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029497 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005923 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000056 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 -0.000011 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000098 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000886 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000035 -0.000615 22 C 0.002649 -0.000002 -0.000000 0.000000 -0.000309 0.000163 23 C 0.361047 0.004225 0.000005 0.000001 0.000579 0.000000 24 C -0.006291 -0.010370 -0.000167 -0.000160 -0.011111 0.000000 25 C -0.004732 -0.035863 0.002657 0.002780 -0.037869 0.000000 26 C 0.002291 0.373305 -0.028286 0.000482 0.004274 0.000000 27 C 0.000071 -0.030650 0.379962 0.003841 0.000442 -0.000000 28 C 0.000001 0.003401 -0.037476 -0.038654 0.003397 0.000000 29 C 0.000001 0.000503 0.003770 0.380793 -0.032371 -0.000000 30 C -0.000175 0.004332 0.000534 -0.027891 0.377941 -0.000000 31 C 0.000000 -0.000202 -0.005065 -0.005249 -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 0.000077 0.000490 37 H 0.453095 0.002663 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002663 0.539592 -0.004193 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004193 0.513572 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.512006 -0.003942 0.000000 41 H -0.000008 -0.000130 0.000014 -0.003942 0.507332 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483695 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017424 43 1 S 0.000951 2 F -0.000000 3 F 0.000151 4 O -0.001478 5 H -0.000313 6 N 0.000116 7 N 0.002561 8 N -0.037244 9 N -0.000024 10 N 0.000000 11 C -0.000215 12 C -0.000825 13 C 0.386299 14 C -0.042004 15 C 0.006044 16 C 0.000013 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002115 22 C 0.001014 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 0.001088 34 H -0.000006 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 -0.017424 43 H 0.516606 Mulliken charges: 1 1 S 0.395511 2 F -0.296539 3 F -0.306885 4 O -0.563038 5 H 0.348110 6 N -0.501139 7 N -0.274205 8 N -0.305717 9 N -0.497415 10 N -0.501154 11 C 0.191233 12 C 0.282439 13 C -0.071491 14 C 0.148850 15 C -0.016173 16 C -0.231942 17 C 0.356721 18 C -0.224702 19 C -0.134736 20 C 0.317017 21 C -0.084602 22 C 0.042202 23 C -0.370343 24 C 0.289549 25 C 0.047208 26 C -0.150590 27 C -0.113717 28 C 0.043216 29 C -0.107474 30 C -0.132862 31 C 0.275614 32 H 0.162057 33 H 0.179878 34 H 0.155440 35 H 0.159050 36 H 0.212708 37 H 0.213602 38 H 0.153352 39 H 0.174268 40 H 0.175605 41 H 0.176234 42 H 0.198195 43 H 0.186667 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.395511 2 F -0.296539 3 F -0.306885 4 O -0.214928 6 N -0.501139 7 N -0.274205 8 N -0.305717 9 N -0.497415 10 N -0.501154 11 C 0.353290 12 C 0.462317 13 C 0.313371 14 C 0.148850 15 C -0.016173 16 C -0.076501 17 C 0.356721 18 C -0.065652 19 C -0.134736 20 C 0.317017 21 C 0.128106 22 C 0.042202 23 C -0.156741 24 C 0.289549 25 C 0.047208 26 C 0.002762 27 C 0.060551 28 C 0.043216 29 C 0.068131 30 C 0.043372 31 C 0.275614 APT charges: 1 1 S 0.291815 2 F -0.723783 3 F -0.322573 4 O -0.464284 5 H 0.201590 6 N -0.557123 7 N -0.276315 8 N -0.375348 9 N -0.083604 10 N -0.514674 11 C 0.264106 12 C 0.384942 13 C 0.493398 14 C 0.122237 15 C 0.260504 16 C -0.245424 17 C 0.732170 18 C 0.448755 19 C -0.667774 20 C 0.138486 21 C 0.369819 22 C 0.037014 23 C -0.573477 24 C -0.002726 25 C 0.197191 26 C -0.171544 27 C 0.041698 28 C -0.068812 29 C 0.010592 30 C -0.198546 31 C 0.398396 32 H 0.073587 33 H 0.109399 34 H 0.104178 35 H -0.015750 36 H 0.067685 37 H 0.152895 38 H 0.082836 39 H 0.059597 40 H 0.062354 41 H 0.107950 42 H 0.059895 43 H -0.011334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.291815 2 F -0.723783 3 F -0.322573 4 O -0.262694 6 N -0.557123 7 N -0.276315 8 N -0.375348 9 N -0.083604 10 N -0.514674 11 C 0.337693 12 C 0.494341 13 C 0.541959 14 C 0.122237 15 C 0.260504 16 C -0.141245 17 C 0.732170 18 C 0.433005 19 C -0.667774 20 C 0.138486 21 C 0.437504 22 C 0.037014 23 C -0.420582 24 C -0.002726 25 C 0.197191 26 C -0.088708 27 C 0.101295 28 C -0.068812 29 C 0.072946 30 C -0.090596 31 C 0.398396 Electronic spatial extent (au): = 101855.8114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0119 Y= -7.2529 Z= 4.0967 Tot= 8.3299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4527 YY= -282.4303 ZZ= -200.1878 XY= -7.8667 XZ= 31.5633 YZ= -40.0890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.5709 YY= -60.4067 ZZ= 21.8358 XY= -7.8667 XZ= 31.5633 YZ= -40.0890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.2476 YYY= -5238.3343 ZZZ= -5215.3184 XYY= -502.5790 XXY= -1393.7899 XXZ= -1171.6260 XZZ= -4.0125 YZZ= -2325.7593 YYZ= -1969.1624 XYZ= 166.8687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7815.8099 YYYY= -76216.9535 ZZZZ= -108653.2834 XXXY= -8331.7404 XXXZ= -5475.9132 YYYX= -9824.7298 YYYZ= -36604.8183 ZZZX= -1622.8068 ZZZY= -50757.9677 XXYY= -12300.3829 XXZZ= -12612.8618 YYZZ= -34922.3199 XXYZ= -9107.8441 YYXZ= -1021.1338 ZZXY= -337.6660 N-N= 2.805368049707D+03 E-N=-9.715541859585D+03 KE= 1.740995796085D+03 Exact polarizability: 202.005 -48.515 405.077 -0.525-179.653 898.827 Approx polarizability: 325.403-243.0761269.626 280.795********2190.082 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 --- -1.7830 -0.3321 -0.0003 0.0007 0.0009 3.9350 Low frequencies --- 13.9030 16.6249 27.6118 Diagonal vibrational polarizability: 194.4883079 134.1235678 187.8565040 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 -- 13.8357 16.5548 27.6047 Red. masses -- 7.3457 4.3925 8.4124 Frc consts -- 0.0008 0.0007 0.0038 IR Inten -- 0.5653 0.0859 2.1947 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 -0.08 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 -0.05 -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 -0.17 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 -0.03 -0.11 0.11 13 6 0.08 -0.01 -0.06 -0.02 0.03 0.02 -0.05 0.04 -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 0.02 -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 0.07 -0.06 18 6 -0.07 -0.00 0.17 -0.01 -0.04 -0.05 0.01 0.06 -0.07 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.04 -0.01 0.06 -0.05 20 6 0.05 -0.02 0.05 -0.05 -0.01 -0.02 -0.03 0.07 -0.03 21 6 0.13 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.01 22 6 0.10 -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 0.00 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 -0.07 -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 -0.02 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 -0.07 0.08 0.00 0.03 -0.14 -0.09 0.00 32 1 -0.13 0.05 -0.10 0.04 0.04 0.04 -0.11 -0.32 -0.07 33 1 0.03 0.01 -0.11 0.03 0.03 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 0.07 -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 -0.09 -0.05 -0.02 -0.04 39 1 -0.35 0.01 -0.10 -0.36 -0.03 -0.08 -0.15 -0.08 -0.05 40 1 0.18 0.04 -0.01 0.43 0.03 0.11 0.07 -0.03 0.08 41 1 0.25 0.02 0.02 0.37 0.03 0.10 0.19 0.03 0.09 42 1 0.09 -0.02 -0.06 -0.04 0.04 0.02 -0.05 0.05 -0.10 43 1 0.11 -0.02 -0.09 -0.02 0.04 0.03 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 30.5350 41.9654 44.8620 Red. masses -- 8.0730 6.8373 9.6615 Frc consts -- 0.0044 0.0071 0.0115 IR Inten -- 0.4822 1.0253 1.6386 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 -0.16 -0.00 0.15 -0.19 0.09 0.04 0.11 0.13 -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 0.07 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 0.22 0.02 0.13 -0.15 -0.02 -0.05 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 0.29 0.07 0.11 -0.06 -0.04 -0.02 12 6 0.25 -0.05 0.17 -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 -0.01 -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 0.05 0.05 -0.06 17 6 -0.12 0.01 0.09 -0.12 0.06 0.01 0.03 0.10 -0.02 18 6 -0.14 0.01 0.09 -0.05 0.06 -0.01 -0.08 0.09 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 -0.08 0.16 -0.04 0.04 0.04 -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 0.01 0.02 -0.13 30 6 -0.05 0.00 -0.02 0.04 -0.02 -0.02 0.01 -0.05 -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 -0.27 -0.03 0.47 0.11 0.17 -0.15 -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 0.13 0.05 -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 -0.14 0.02 -0.10 0.28 -0.04 0.08 0.07 -0.11 0.02 38 1 -0.01 -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 0.01 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 0.12 -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 -- 57.6449 63.0623 86.4799 Red. masses -- 7.7203 7.7197 8.1540 Frc consts -- 0.0151 0.0181 0.0359 IR Inten -- 0.1892 0.9029 0.2453 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 -0.02 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 0.24 0.05 0.05 0.26 -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 0.01 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 -0.05 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 0.25 -0.12 -0.01 -0.05 -0.12 0.04 33 1 0.34 0.03 0.09 -0.47 -0.03 -0.05 -0.23 0.08 0.20 34 1 -0.13 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 -0.16 -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 -0.08 -0.01 -0.04 -0.11 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.16 -0.04 -0.05 -0.19 -0.00 -0.06 0.06 -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 -- 104.0031 128.8575 138.9708 Red. masses -- 6.6885 7.7433 9.5775 Frc consts -- 0.0426 0.0758 0.1090 IR Inten -- 2.6981 1.5582 0.6899 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.03 0.06 -0.04 -0.06 -0.16 0.02 0.08 3 9 -0.11 0.04 0.09 0.09 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 -0.00 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 0.01 -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 0.02 -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 -0.11 -0.28 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 154.9652 164.0154 174.4870 Red. masses -- 8.4036 8.7627 9.5355 Frc consts -- 0.1189 0.1389 0.1710 IR Inten -- 8.1466 10.4535 1.3342 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 -0.04 -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 0.17 -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 -0.08 -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 -0.02 -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 -0.03 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 0.00 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 -0.04 -0.06 0.00 -0.14 0.02 -0.10 0.01 37 1 0.07 0.03 -0.10 0.01 0.10 -0.01 -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 0.12 -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 -- 191.6977 220.4831 240.0891 Red. masses -- 7.5597 7.2122 6.9850 Frc consts -- 0.1637 0.2066 0.2372 IR Inten -- 1.1734 5.2255 3.0886 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 -0.03 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 0.14 -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 0.03 -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 0.06 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 -0.03 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 0.00 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 -- 275.5418 285.9566 293.7478 Red. masses -- 10.2977 6.2864 6.7642 Frc consts -- 0.4606 0.3029 0.3439 IR Inten -- 2.9535 2.2008 2.6512 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 0.05 -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 0.02 -0.02 -0.01 -0.01 -0.01 -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 -0.00 -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 0.01 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 -0.02 -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 -- 312.9133 343.5298 357.2153 Red. masses -- 10.4004 7.3041 4.9040 Frc consts -- 0.6000 0.5079 0.3687 IR Inten -- 4.5266 10.5617 8.9840 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 0.01 -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 -0.08 -0.09 -0.01 0.06 8 7 -0.05 -0.01 0.01 -0.02 0.14 -0.02 -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 -0.01 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 -0.01 -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 -0.01 -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 0.03 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 -0.07 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 0.50 -0.11 -0.09 0.65 -0.02 0.23 37 1 0.12 -0.06 -0.09 0.14 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 0.21 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 -0.08 -0.10 0.02 -0.10 -0.03 25 26 27 A A A Frequencies -- 372.4851 394.2360 400.9919 Red. masses -- 7.7839 3.2589 2.6360 Frc consts -- 0.6363 0.2984 0.2497 IR Inten -- 2.9049 18.8446 2.3644 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 -0.09 0.07 5 1 -0.01 0.05 0.11 -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 -0.01 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 0.01 -0.03 0.08 -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 0.11 -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 0.13 0.16 -0.11 0.07 -0.03 0.08 -0.13 35 1 -0.40 0.02 0.48 0.03 -0.16 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 -- 407.0360 446.1677 449.2465 Red. masses -- 2.9383 7.9892 4.8727 Frc consts -- 0.2868 0.9370 0.5794 IR Inten -- 0.0017 125.0924 62.4365 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 -0.15 -0.17 -0.11 -0.09 -0.11 -0.07 3 9 -0.00 0.00 -0.00 0.18 0.09 0.11 0.12 0.03 0.09 4 8 0.00 0.01 -0.01 0.09 -0.02 -0.01 0.02 0.01 0.06 5 1 0.00 0.00 0.03 0.12 -0.19 0.07 0.00 -0.03 0.66 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 -0.03 -0.02 0.00 0.02 8 7 -0.00 0.00 -0.00 0.04 0.02 -0.01 -0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 -0.01 -0.09 0.15 -0.02 0.07 -0.14 10 7 0.00 0.00 -0.00 0.04 0.02 -0.04 -0.07 -0.01 0.04 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 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 -0.06 -0.01 0.06 0.02 0.01 -0.03 15 6 0.00 0.00 0.00 -0.09 0.07 0.06 -0.01 0.06 -0.03 16 6 0.00 -0.01 0.01 -0.01 0.14 -0.12 -0.05 0.08 -0.04 17 6 0.00 -0.01 0.00 -0.10 -0.01 -0.20 -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 0.01 -0.17 0.07 -0.05 -0.07 0.09 20 6 -0.00 0.00 0.00 0.05 0.07 0.20 0.04 0.06 0.11 21 6 -0.02 0.00 -0.00 -0.05 -0.00 0.09 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 0.10 -0.01 24 6 -0.01 -0.00 -0.00 -0.04 -0.14 0.08 0.06 0.09 -0.07 25 6 0.01 0.00 0.00 -0.09 0.11 -0.03 0.14 -0.08 0.02 26 6 -0.20 -0.02 -0.05 0.01 0.10 -0.07 -0.01 -0.06 0.04 27 6 0.20 0.02 0.05 0.06 0.01 -0.04 -0.09 -0.00 0.01 28 6 0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.04 0.02 0.03 29 6 -0.20 -0.02 -0.05 0.03 0.07 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 -0.07 -0.12 -0.01 0.12 0.10 0.05 32 1 0.00 -0.01 -0.00 -0.03 -0.03 -0.05 0.01 0.01 0.03 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 0.13 -0.06 -0.04 0.07 0.11 35 1 0.00 -0.01 0.00 0.05 0.22 0.01 0.09 0.12 -0.06 36 1 -0.04 0.01 -0.01 -0.06 0.00 0.07 0.10 0.01 -0.03 37 1 0.02 -0.00 0.00 0.12 -0.23 -0.10 -0.13 0.17 0.07 38 1 -0.46 -0.04 -0.12 0.08 0.12 -0.15 -0.10 -0.08 0.09 39 1 0.42 0.03 0.10 0.13 -0.03 -0.06 -0.20 0.00 -0.00 40 1 -0.45 -0.04 -0.11 0.08 0.06 0.17 -0.16 -0.06 -0.16 41 1 0.42 0.04 0.11 0.03 0.19 0.04 -0.06 -0.14 -0.04 42 1 0.03 -0.02 0.03 0.09 -0.10 0.15 0.01 -0.00 -0.01 43 1 -0.01 -0.04 -0.01 -0.13 -0.19 -0.03 -0.01 -0.00 -0.01 31 32 33 A A A Frequencies -- 461.8135 477.9555 483.4700 Red. masses -- 5.7951 1.2736 5.2606 Frc consts -- 0.7282 0.1714 0.7245 IR Inten -- 0.8836 21.9564 8.6152 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 0.04 -0.01 -0.09 0.97 -0.08 0.17 -0.24 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 0.07 -0.00 -0.02 0.01 -0.02 -0.05 0.06 10 7 -0.10 0.00 -0.06 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 -0.01 -0.05 0.02 0.02 18 6 -0.06 0.04 0.02 -0.02 0.03 -0.01 0.10 0.01 -0.11 19 6 0.05 0.01 -0.08 -0.02 0.01 -0.01 -0.20 -0.05 0.24 20 6 -0.04 -0.02 -0.03 0.00 -0.01 -0.04 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 0.01 -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 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.18 0.03 -0.01 0.01 0.00 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 -0.30 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 0.10 -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 -0.06 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 -- 539.0323 544.2358 558.5242 Red. masses -- 6.2468 7.5648 6.1915 Frc consts -- 1.0694 1.3201 1.1380 IR Inten -- 372.4728 42.8818 2.2608 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 -0.04 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 -0.28 0.05 0.05 -0.13 -0.31 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 -0.08 0.12 0.22 -0.10 -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 0.01 0.01 0.01 0.02 18 6 0.05 -0.15 0.03 0.03 -0.08 0.01 0.04 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 -0.07 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 -0.21 -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 0.05 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.02 0.07 0.07 0.06 -0.10 -0.15 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 0.07 0.03 0.02 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 0.30 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 -0.08 -0.02 -0.00 -0.31 -0.18 -0.01 37 38 39 A A A Frequencies -- 569.5594 570.3391 580.0224 Red. masses -- 5.4269 4.3215 3.4860 Frc consts -- 1.0372 0.8282 0.6910 IR Inten -- 11.1910 18.7842 31.1349 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 0.00 -0.01 0.05 -0.00 0.02 0.02 0.00 2 9 -0.01 0.00 0.04 0.01 0.01 -0.05 -0.04 -0.00 0.00 3 9 -0.03 0.02 0.01 0.04 -0.04 0.00 -0.01 -0.02 0.01 4 8 0.03 0.03 -0.02 -0.05 -0.05 0.02 -0.04 -0.01 0.01 5 1 0.07 -0.09 -0.14 -0.09 0.12 0.15 -0.05 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 -0.01 0.02 0.00 -0.04 0.01 0.09 -0.01 0.01 10 7 0.01 -0.09 0.07 -0.03 -0.06 0.02 -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 -0.03 -0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.09 -0.01 -0.00 0.12 0.02 0.01 0.09 0.02 0.01 14 6 -0.07 0.03 0.01 0.10 -0.05 0.02 0.08 -0.03 0.02 15 6 -0.05 -0.02 0.02 0.07 0.04 -0.02 -0.01 0.01 0.06 16 6 -0.05 -0.01 0.02 0.07 0.02 -0.01 -0.05 0.04 0.05 17 6 0.15 0.00 -0.13 -0.19 -0.01 0.16 0.14 -0.01 -0.15 18 6 -0.00 0.00 0.04 -0.01 -0.01 -0.07 -0.04 -0.00 0.01 19 6 -0.02 -0.02 0.05 -0.00 0.03 -0.07 -0.01 0.01 -0.03 20 6 0.10 -0.03 -0.09 -0.12 0.06 0.09 0.00 0.02 -0.02 21 6 0.04 0.03 0.06 -0.06 -0.06 -0.04 -0.02 -0.03 -0.02 22 6 -0.08 0.00 -0.00 0.04 -0.03 0.02 -0.12 -0.02 -0.04 23 6 -0.02 -0.02 0.00 0.02 -0.04 0.01 0.01 0.00 0.01 24 6 0.02 -0.01 0.01 -0.02 -0.03 0.00 0.01 -0.00 0.01 25 6 0.03 0.09 -0.05 -0.04 0.06 -0.04 -0.15 -0.02 -0.03 26 6 -0.02 0.08 -0.05 0.02 0.06 -0.01 0.03 -0.00 0.02 27 6 0.01 -0.15 0.06 -0.02 -0.09 0.04 -0.01 0.01 0.00 28 6 0.04 -0.11 0.06 -0.06 -0.08 0.01 -0.19 -0.01 -0.05 29 6 0.02 -0.18 0.03 -0.01 -0.11 0.02 -0.02 0.01 -0.00 30 6 -0.01 0.06 -0.06 0.03 0.05 -0.02 0.05 0.00 0.02 31 6 -0.06 0.38 -0.14 0.08 0.23 -0.06 0.21 -0.01 0.05 32 1 -0.02 -0.00 -0.02 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 -0.28 -0.01 0.16 0.35 0.03 -0.16 -0.21 0.03 0.16 35 1 -0.22 -0.02 0.28 0.25 -0.01 -0.37 -0.28 -0.04 0.27 36 1 0.20 0.02 0.12 -0.23 -0.05 -0.10 0.08 -0.04 -0.00 37 1 -0.03 -0.03 -0.01 0.02 -0.07 -0.04 -0.07 0.00 -0.02 38 1 -0.04 0.10 -0.20 0.14 0.08 -0.08 0.37 0.03 0.11 39 1 -0.01 -0.28 -0.04 0.08 -0.16 0.01 0.30 0.05 0.09 40 1 -0.06 -0.21 0.14 0.05 -0.11 0.12 0.28 0.04 0.07 41 1 -0.11 0.17 0.02 0.10 0.13 0.05 0.36 0.02 0.09 42 1 0.00 -0.05 0.07 -0.02 0.07 -0.10 0.02 0.04 -0.06 43 1 -0.17 -0.10 -0.00 0.27 0.16 0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 591.8635 601.5053 640.2546 Red. masses -- 3.9597 7.3457 8.9217 Frc consts -- 0.8172 1.5659 2.1548 IR Inten -- 12.5019 62.4914 544.9171 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.01 0.01 -0.09 -0.08 0.01 -0.15 -0.07 2 9 -0.05 -0.02 -0.01 -0.00 0.12 0.01 -0.10 -0.16 -0.11 3 9 0.00 -0.02 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 -0.04 -0.07 5 1 -0.09 0.17 -0.16 -0.01 -0.05 -0.17 -0.07 0.07 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 -0.03 -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 -0.04 16 6 -0.06 0.03 0.05 0.10 0.14 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 -0.18 -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 -0.02 0.15 22 6 0.25 -0.04 0.04 0.08 -0.02 0.16 -0.02 0.10 0.20 23 6 0.02 -0.04 0.03 0.03 0.13 -0.06 0.02 0.08 -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 0.11 0.14 0.17 -0.14 -0.10 0.00 35 1 -0.29 -0.05 0.30 -0.21 -0.17 -0.22 0.19 0.10 0.18 36 1 -0.34 -0.02 -0.17 -0.34 -0.07 0.09 -0.10 0.00 0.03 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 -0.22 -0.02 -0.03 -0.03 -0.00 -0.09 0.03 -0.03 -0.16 40 1 -0.20 -0.01 -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 -- 658.9242 670.6227 672.9301 Red. masses -- 7.4906 4.4875 5.3237 Frc consts -- 1.9162 1.1891 1.4204 IR Inten -- 0.5860 97.8731 61.6826 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 0.01 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 -0.22 6 7 -0.01 0.00 -0.00 0.15 -0.00 0.01 -0.09 0.01 0.03 7 7 0.01 -0.00 0.01 -0.18 -0.01 -0.06 0.08 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 0.01 -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 0.00 -0.01 -0.03 0.00 0.04 -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 0.01 -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 -0.03 -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 0.12 -0.05 0.03 0.22 -0.09 22 6 -0.01 -0.12 -0.03 -0.02 0.14 -0.01 0.04 0.25 0.00 23 6 0.00 -0.04 0.02 0.00 -0.04 0.01 -0.01 -0.08 0.01 24 6 -0.04 -0.02 -0.02 -0.04 -0.03 0.00 0.12 -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 0.01 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 0.38 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 -0.01 -0.06 -0.06 -0.04 -0.11 -0.06 0.02 36 1 -0.01 -0.09 0.11 0.20 0.13 -0.13 0.06 0.25 -0.33 37 1 0.10 -0.10 -0.05 0.07 -0.04 0.04 -0.33 -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 0.02 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 0.09 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 -0.09 -0.01 -0.15 43 1 -0.05 -0.04 -0.01 -0.12 0.03 0.14 0.10 0.04 -0.11 46 47 48 A A A Frequencies -- 676.7100 696.5185 700.2983 Red. masses -- 3.4495 5.5654 3.6257 Frc consts -- 0.9307 1.5908 1.0476 IR Inten -- 12.1097 36.3559 20.9155 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 0.00 -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 0.02 0.01 -0.01 0.00 6 7 0.04 0.00 0.01 -0.05 0.01 0.03 -0.24 -0.01 -0.06 7 7 -0.04 -0.00 -0.01 -0.03 0.01 0.02 -0.23 -0.01 -0.05 8 7 0.07 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 0.04 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 -0.00 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 0.02 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 0.01 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 -0.02 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 -0.01 -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 -0.01 0.13 0.00 0.06 0.81 0.02 0.15 33 1 -0.17 -0.00 -0.03 0.09 0.01 0.08 0.31 -0.00 0.03 34 1 0.10 -0.01 -0.07 0.50 0.03 -0.32 -0.04 -0.01 0.02 35 1 0.04 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 36 1 -0.21 -0.01 -0.01 -0.04 0.17 -0.29 0.02 -0.02 0.03 37 1 -0.67 -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 -0.01 0.01 0.06 43 1 -0.05 -0.01 0.02 0.15 0.03 -0.09 -0.03 -0.00 0.03 49 50 51 A A A Frequencies -- 742.2999 752.3223 781.8481 Red. masses -- 2.5706 6.3732 6.3920 Frc consts -- 0.8345 2.1253 2.3021 IR Inten -- 12.3426 92.5721 19.0448 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 0.02 -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 0.07 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 0.08 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 -0.04 -0.00 -0.01 0.03 -0.03 -0.09 -0.03 0.01 0.03 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 0.11 0.01 0.02 -0.02 0.05 0.04 0.01 -0.04 -0.00 28 6 -0.20 -0.02 -0.05 0.01 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 -0.11 -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 0.02 -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 0.24 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 -0.21 -0.00 0.02 37 1 0.70 -0.02 0.19 -0.08 -0.06 -0.04 -0.02 0.01 -0.02 38 1 -0.34 -0.03 -0.07 -0.01 0.05 0.13 -0.01 -0.05 -0.06 39 1 0.22 0.02 0.05 -0.03 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 -0.28 -0.02 -0.06 -0.01 0.02 0.13 -0.01 -0.01 -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 -0.17 52 53 54 A A A Frequencies -- 790.7326 792.0728 819.3927 Red. masses -- 2.0980 5.1202 2.8825 Frc consts -- 0.7729 1.8926 1.1402 IR Inten -- 47.3416 18.8653 100.1489 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.01 -0.00 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 -0.01 -0.01 -0.01 0.05 0.04 0.03 4 8 0.00 0.01 0.01 0.00 0.03 0.02 -0.00 -0.05 -0.06 5 1 0.00 0.01 -0.02 0.01 0.03 0.00 0.00 -0.08 -0.07 6 7 -0.00 0.00 0.01 -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 0.01 -0.00 -0.01 0.03 -0.01 -0.02 0.07 -0.01 -0.04 9 7 -0.04 0.03 0.00 0.01 0.13 0.04 0.04 -0.07 -0.05 10 7 0.02 -0.01 -0.03 0.04 -0.05 -0.14 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.02 0.04 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.02 0.04 13 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.15 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 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 0.01 0.02 0.01 0.01 0.01 -0.00 0.05 -0.06 -0.06 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 18 6 0.01 -0.00 0.01 0.00 -0.01 0.02 -0.07 0.01 0.01 19 6 0.00 -0.01 0.01 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 -0.03 -0.00 -0.00 -0.10 0.03 0.02 0.16 0.14 22 6 0.03 0.01 0.03 -0.04 0.03 0.07 -0.03 -0.07 -0.04 23 6 -0.16 -0.02 -0.05 0.10 -0.08 -0.01 -0.02 0.04 0.00 24 6 0.15 -0.01 0.02 -0.05 -0.04 -0.13 0.00 0.03 -0.01 25 6 -0.08 -0.02 -0.06 0.09 -0.05 -0.14 -0.01 -0.00 -0.01 26 6 0.02 0.06 0.00 -0.03 0.25 -0.00 0.00 0.00 0.01 27 6 -0.05 0.04 -0.02 0.01 0.19 -0.00 -0.00 0.01 0.00 28 6 0.08 0.01 0.04 -0.08 0.03 0.08 0.00 0.00 0.00 29 6 -0.05 -0.04 0.02 0.01 -0.15 0.12 -0.00 -0.01 0.00 30 6 0.00 -0.04 0.04 -0.03 -0.17 0.15 -0.00 -0.02 0.01 31 6 -0.02 -0.01 -0.03 0.05 -0.04 -0.10 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 0.01 -0.05 0.00 0.04 -0.19 0.02 0.07 34 1 0.01 0.02 0.02 -0.06 0.01 0.07 -0.49 -0.07 0.21 35 1 0.01 0.01 0.01 0.06 0.01 -0.04 0.15 -0.04 -0.29 36 1 0.05 -0.03 0.01 -0.14 -0.10 0.02 -0.47 0.17 0.14 37 1 0.83 -0.01 0.24 -0.49 -0.01 -0.09 0.13 0.04 0.04 38 1 0.21 0.07 0.11 -0.22 0.20 0.19 -0.01 0.00 0.02 39 1 0.03 0.02 -0.02 -0.01 0.08 -0.11 -0.01 0.01 0.00 40 1 0.06 -0.02 0.01 -0.02 -0.14 -0.03 0.02 -0.01 -0.01 41 1 0.25 0.04 0.14 -0.25 0.04 0.30 0.02 -0.01 0.02 42 1 0.01 -0.01 -0.02 0.05 -0.03 -0.07 -0.09 -0.05 -0.22 43 1 -0.01 -0.01 -0.02 -0.03 -0.04 -0.09 0.12 0.04 -0.15 55 56 57 A A A Frequencies -- 846.2530 849.9230 854.6517 Red. masses -- 1.6030 1.3799 1.5933 Frc consts -- 0.6764 0.5873 0.6857 IR Inten -- 40.1011 10.6412 55.9006 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 -0.00 -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 0.00 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 0.00 16 6 -0.11 -0.04 0.08 0.01 0.00 -0.01 0.06 -0.00 -0.06 17 6 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.09 -0.01 0.08 18 6 0.05 0.03 -0.06 0.01 -0.00 -0.00 0.12 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 0.01 -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 -0.05 0.00 0.00 34 1 0.65 -0.02 -0.49 -0.04 0.00 0.03 -0.41 -0.01 0.27 35 1 -0.32 0.01 0.35 -0.02 -0.00 0.02 -0.53 -0.04 0.62 36 1 -0.08 0.04 0.11 0.04 0.00 0.01 0.15 -0.00 0.05 37 1 0.00 0.05 0.04 0.02 0.01 0.03 -0.03 0.02 0.02 38 1 0.01 0.02 0.02 0.66 0.06 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 -0.22 -0.02 -0.06 0.02 -0.01 -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 -0.03 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 -- 865.1948 875.4846 880.4301 Red. masses -- 1.4634 1.5661 2.1976 Frc consts -- 0.6454 0.7073 1.0037 IR Inten -- 9.0480 32.5719 145.5367 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 0.02 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 -0.20 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 -0.02 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 0.03 -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 -0.05 0.06 -0.05 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.02 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 18 6 0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.03 0.06 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 0.03 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 0.03 -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 0.01 -0.04 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 0.11 -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 0.06 0.03 0.02 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 0.05 0.00 0.01 0.77 0.03 0.26 37 1 0.01 0.01 0.02 -0.09 0.01 -0.01 -0.12 0.09 0.09 38 1 0.00 0.00 0.00 0.09 0.01 0.02 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.11 0.01 0.02 -0.04 0.00 -0.06 40 1 0.00 -0.01 -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 -0.05 -0.03 -0.00 42 1 -0.02 -0.00 -0.02 0.02 0.00 -0.01 0.21 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 -- 898.1850 908.2342 911.4574 Red. masses -- 2.9314 1.4034 4.8271 Frc consts -- 1.3933 0.6821 2.3627 IR Inten -- 215.6094 6.6090 10.9339 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 0.03 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.02 0.03 4 8 0.03 0.12 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 0.06 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 0.04 -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 -0.01 -0.01 -0.01 12 6 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.01 0.03 -0.01 13 6 -0.06 -0.09 -0.06 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 -0.08 0.07 -0.00 0.00 -0.00 0.05 -0.07 0.09 16 6 0.03 -0.06 0.04 -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 -0.06 0.07 -0.05 0.00 -0.00 0.00 -0.07 0.06 -0.02 19 6 -0.01 0.06 -0.02 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 -0.13 22 6 0.06 0.01 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 23 6 0.04 -0.04 -0.11 0.00 -0.00 -0.00 -0.06 0.11 0.24 24 6 0.02 -0.02 -0.06 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 -0.03 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 0.05 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 0.08 -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 -0.04 0.00 0.00 -0.00 -0.10 -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 0.80 -0.08 0.12 -0.02 0.00 -0.00 0.21 -0.01 -0.26 37 1 -0.04 -0.10 -0.22 0.00 -0.00 -0.00 -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 0.07 -0.00 -0.00 0.00 0.01 0.01 -0.19 40 1 0.00 0.05 0.05 -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 -0.21 -0.05 -0.14 0.02 0.00 0.01 -0.34 -0.02 0.04 43 1 0.07 0.05 -0.03 -0.01 -0.01 -0.01 -0.06 0.07 0.12 64 65 66 A A A Frequencies -- 938.0415 949.5120 979.6541 Red. masses -- 3.7826 3.8930 1.3929 Frc consts -- 1.9611 2.0679 0.7876 IR Inten -- 409.0955 26.8249 2.1668 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 -0.01 0.04 0.03 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.00 -0.02 -0.02 8 7 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 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 0.01 0.01 -0.03 12 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 -0.00 -0.01 0.02 13 6 0.01 0.19 -0.04 -0.01 0.16 -0.05 -0.00 -0.00 0.01 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 0.08 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 0.01 -0.01 -0.04 33 1 0.01 -0.06 -0.06 0.02 -0.07 -0.05 0.00 -0.05 -0.03 34 1 0.05 -0.01 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 0.00 -0.00 -0.01 37 1 0.09 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 -0.07 -0.08 -0.02 0.06 0.71 0.06 0.18 40 1 0.03 -0.07 -0.05 -0.03 0.06 0.04 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 0.39 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 0.01 67 68 69 A A A Frequencies -- 979.8112 1005.1736 1007.0097 Red. masses -- 5.6415 1.3343 2.9863 Frc consts -- 3.1910 0.7943 1.7842 IR Inten -- 10.6938 0.5991 130.7469 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 0.33 0.25 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 0.03 -0.15 -0.16 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 -0.01 -0.12 0.02 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 0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.12 0.15 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 -0.03 0.05 -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 -0.00 -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 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 25 6 0.01 0.00 0.01 0.02 0.00 0.01 0.00 -0.00 -0.00 26 6 -0.05 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 27 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.01 -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 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 0.10 -0.11 -0.39 -0.00 0.00 0.00 -0.04 0.09 0.04 33 1 0.02 -0.38 -0.27 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 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.03 38 1 0.29 0.03 0.06 -0.02 0.00 -0.01 0.01 0.00 -0.00 39 1 -0.33 -0.03 -0.09 0.03 -0.00 0.01 -0.01 -0.01 0.00 40 1 -0.02 -0.01 -0.01 -0.62 -0.05 -0.16 0.04 0.01 0.01 41 1 0.02 -0.00 0.00 0.72 0.05 0.18 -0.04 -0.01 -0.01 42 1 -0.03 -0.01 -0.02 0.00 -0.00 0.01 0.15 -0.03 0.36 43 1 -0.01 0.02 0.11 -0.01 -0.01 -0.01 -0.30 -0.28 -0.31 70 71 72 A A A Frequencies -- 1035.4722 1039.2640 1053.2644 Red. masses -- 3.4282 2.8782 3.0600 Frc consts -- 2.1657 1.8316 2.0001 IR Inten -- 591.2986 5.1152 90.5021 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 0.41 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 0.01 -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 -0.02 0.01 -0.03 0.04 0.02 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 -0.03 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 0.02 -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 -0.09 -0.00 -0.05 -0.02 0.11 0.16 -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 -0.02 -0.03 0.06 0.06 0.25 -0.38 0.01 0.00 -0.02 39 1 -0.01 0.05 0.02 0.07 -0.43 -0.10 -0.00 0.01 0.00 40 1 -0.01 -0.02 0.03 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 -- 1057.1114 1102.5270 1149.6726 Red. masses -- 4.2035 2.0548 1.3385 Frc consts -- 2.7676 1.4717 1.0424 IR Inten -- 46.8349 23.0440 12.6073 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 -0.01 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 0.00 -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 0.32 -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 -0.23 -0.00 0.18 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1180.6784 1184.2415 1202.3112 Red. masses -- 1.6307 1.8927 1.8038 Frc consts -- 1.3393 1.5639 1.5363 IR Inten -- 65.4717 16.2170 170.8601 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 0.03 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 0.03 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 0.03 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -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 -0.07 0.05 -0.04 0.64 0.14 0.01 -0.04 -0.02 33 1 0.06 -0.28 -0.39 -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 0.50 35 1 0.03 0.10 0.02 0.02 0.06 0.02 0.25 0.58 0.26 36 1 -0.02 0.03 0.27 -0.01 0.01 0.09 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 -0.18 0.03 0.25 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 -- 1210.7706 1213.7104 1244.4737 Red. masses -- 1.1949 1.4006 2.5672 Frc consts -- 1.0320 1.2156 2.3425 IR Inten -- 3.1828 4.0599 27.8170 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 -0.01 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.06 -0.04 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 -0.04 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 -0.08 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 -0.02 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 -0.00 -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 -0.06 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 0.21 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 0.05 -0.45 -0.21 33 1 -0.00 0.00 0.00 -0.01 0.03 0.04 -0.07 0.24 0.41 34 1 0.01 0.00 0.02 0.40 0.02 0.57 -0.01 -0.00 -0.01 35 1 0.02 0.04 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 -0.06 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 -0.00 0.08 -0.05 -0.29 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 -0.00 -0.00 0.02 -0.01 0.06 0.03 41 1 0.07 -0.30 -0.19 0.00 -0.01 -0.01 0.08 -0.20 -0.27 42 1 -0.00 0.00 -0.00 0.05 -0.01 -0.04 0.03 0.02 0.06 43 1 -0.00 -0.00 0.00 -0.02 0.01 0.03 -0.07 -0.02 0.04 82 83 84 A A A Frequencies -- 1245.8701 1251.6039 1273.2540 Red. masses -- 1.8307 1.8356 4.1205 Frc consts -- 1.6742 1.6942 3.9358 IR Inten -- 27.6361 28.5563 141.7625 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 -0.08 -0.01 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.02 -0.00 -0.04 0.00 7 7 0.02 -0.00 -0.08 -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 -0.05 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 -0.04 -0.01 0.00 0.01 0.00 0.04 -0.03 14 6 -0.00 0.05 0.02 0.00 0.02 0.03 -0.01 -0.17 -0.04 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 0.01 0.00 -0.01 -0.01 -0.01 -0.13 -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 -0.02 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 -0.01 -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 0.04 -0.02 23 6 -0.00 0.01 0.01 0.03 -0.08 -0.10 0.00 0.01 -0.00 24 6 0.00 0.00 -0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.00 25 6 0.00 0.01 -0.01 -0.04 0.07 0.15 -0.00 0.00 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 -0.04 0.06 0.15 -0.02 0.02 0.08 0.00 -0.00 -0.01 29 6 -0.01 0.01 0.03 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 -0.07 0.57 0.26 0.02 -0.19 -0.08 -0.01 0.16 0.05 33 1 0.09 -0.29 -0.51 -0.02 0.08 0.16 0.01 -0.02 -0.11 34 1 0.01 0.00 0.00 0.04 -0.00 0.05 0.10 -0.07 0.15 35 1 -0.01 -0.03 -0.01 -0.00 0.01 0.01 0.06 0.38 0.06 36 1 0.01 -0.02 -0.05 -0.07 -0.07 0.26 -0.11 -0.04 0.45 37 1 0.00 -0.01 -0.01 -0.14 0.38 0.53 0.00 -0.01 -0.02 38 1 0.06 -0.02 -0.26 0.06 0.03 -0.31 -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 0.03 -0.07 0.08 0.00 -0.32 0.01 -0.00 -0.02 41 1 0.07 -0.19 -0.21 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 0.38 -0.03 -0.23 43 1 0.03 0.03 0.00 0.06 -0.01 -0.06 -0.25 -0.01 0.15 85 86 87 A A A Frequencies -- 1282.5817 1300.1103 1311.7388 Red. masses -- 3.6796 2.9354 1.7866 Frc consts -- 3.5664 2.9234 1.8113 IR Inten -- 84.7870 169.7682 40.8506 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 0.03 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 -0.70 -0.04 -0.09 0.66 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 0.19 0.05 0.08 0.20 0.09 -0.12 0.04 -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 -0.04 -0.02 -0.05 -0.01 -0.02 -0.01 17 6 -0.04 -0.04 -0.05 -0.06 -0.08 -0.06 -0.03 -0.04 -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 0.05 -0.04 0.06 0.06 0.02 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 0.28 -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 -0.06 -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 0.03 -0.02 0.03 -0.05 -0.02 -0.05 35 1 -0.02 0.03 0.01 -0.04 -0.04 -0.06 -0.02 0.07 0.00 36 1 -0.14 -0.22 0.43 0.04 0.02 -0.33 0.15 0.10 -0.59 37 1 0.08 -0.31 -0.31 -0.01 0.08 0.02 -0.01 0.03 0.07 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 0.01 -0.09 -0.04 -0.04 0.20 0.12 0.02 -0.07 -0.04 42 1 -0.27 0.01 0.16 -0.16 -0.01 0.13 -0.07 -0.00 0.01 43 1 0.27 0.05 -0.15 0.13 0.06 -0.06 0.24 0.06 -0.08 88 89 90 A A A Frequencies -- 1330.4192 1337.1601 1346.2531 Red. masses -- 1.4766 2.5813 2.4796 Frc consts -- 1.5399 2.7193 2.6478 IR Inten -- 42.2182 5.5807 13.4899 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 -0.28 -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 0.01 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 0.03 -0.02 0.05 0.05 26 6 0.00 -0.01 -0.01 -0.01 -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 0.09 0.06 -0.31 0.01 0.00 -0.01 0.12 0.06 -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 0.25 0.20 0.04 -0.13 -0.11 0.10 -0.36 -0.27 40 1 0.09 0.06 -0.37 -0.03 -0.03 0.14 -0.07 -0.11 0.33 41 1 0.08 -0.33 -0.24 -0.03 0.10 0.08 -0.05 0.14 0.15 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 -0.38 0.03 0.42 -0.12 -0.01 0.07 91 92 93 A A A Frequencies -- 1366.2495 1375.9658 1384.4750 Red. masses -- 2.2186 3.5507 6.1431 Frc consts -- 2.4400 3.9608 6.9376 IR Inten -- 178.8422 12.6002 6.6203 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 0.01 -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 -0.06 -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 0.17 0.00 -0.03 -0.01 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 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.11 0.02 0.06 0.10 -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 -0.00 0.03 0.08 -0.07 0.08 20 6 -0.00 -0.01 0.00 0.00 0.07 -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 -0.07 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 0.05 -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 0.04 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 -0.03 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 0.04 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 -0.33 0.07 0.07 0.21 -0.06 -0.07 43 1 0.57 0.05 -0.49 -0.53 -0.03 0.50 0.22 0.09 -0.12 94 95 96 A A A Frequencies -- 1396.3567 1398.7890 1431.1721 Red. masses -- 4.9855 2.8679 4.2566 Frc consts -- 5.7274 3.3061 5.1368 IR Inten -- 305.3764 88.8019 67.7074 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 0.10 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 0.14 -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 0.02 -0.08 -0.13 -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 -0.02 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 0.05 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 0.00 -0.00 39 1 0.06 -0.23 -0.17 0.03 -0.10 -0.07 -0.01 0.02 0.01 40 1 -0.07 -0.05 0.30 -0.03 -0.03 0.14 0.00 0.01 -0.02 41 1 -0.02 0.06 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 -0.18 43 1 -0.15 0.13 0.30 -0.11 -0.21 -0.16 -0.05 -0.13 -0.06 97 98 99 A A A Frequencies -- 1440.1392 1468.2013 1468.3974 Red. masses -- 4.4878 1.9698 1.8564 Frc consts -- 5.4839 2.5017 2.3584 IR Inten -- 16.7037 32.2436 55.5028 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 -0.03 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 0.04 0.04 -0.02 0.05 0.04 9 7 -0.00 -0.00 0.01 -0.01 -0.02 0.04 0.01 0.02 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.04 -0.20 -0.20 0.00 -0.01 -0.01 0.00 -0.00 -0.01 12 6 -0.05 -0.10 0.28 -0.00 -0.03 0.01 -0.00 -0.04 0.01 13 6 0.02 -0.03 0.00 -0.01 -0.03 -0.09 -0.02 -0.04 -0.08 14 6 0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 15 6 -0.01 -0.00 -0.01 0.01 -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 0.02 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 0.01 -0.02 22 6 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 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 0.06 -0.04 -0.01 -0.06 0.03 25 6 0.00 0.00 -0.00 -0.00 -0.06 0.03 0.00 0.06 -0.03 26 6 0.00 -0.00 -0.00 -0.03 0.04 0.10 0.03 -0.04 -0.09 27 6 -0.00 0.00 0.00 0.03 -0.02 -0.10 -0.02 0.02 0.09 28 6 -0.00 0.00 0.00 -0.00 -0.07 0.03 0.00 0.06 -0.03 29 6 0.00 -0.00 -0.00 -0.03 0.05 0.09 0.02 -0.05 -0.08 30 6 -0.00 -0.00 0.00 0.03 -0.03 -0.10 -0.03 0.03 0.10 31 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 32 1 -0.01 0.34 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 0.03 -0.01 -0.02 0.04 34 1 -0.01 0.01 -0.01 0.05 0.00 0.06 0.05 0.00 0.06 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 -0.05 -0.01 -0.00 0.05 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 0.05 0.11 -0.24 -0.04 -0.10 0.21 39 1 0.00 -0.00 -0.00 -0.03 0.21 0.06 0.03 -0.19 -0.06 40 1 -0.00 -0.00 0.01 0.04 0.11 -0.19 -0.03 -0.10 0.16 41 1 -0.00 -0.00 0.00 -0.04 0.22 0.08 0.04 -0.21 -0.08 42 1 0.00 0.03 -0.47 0.29 -0.18 0.44 0.33 -0.19 0.43 43 1 -0.25 -0.14 0.13 0.10 0.50 0.32 0.13 0.52 0.32 100 101 102 A A A Frequencies -- 1494.0484 1499.1667 1504.6137 Red. masses -- 4.0182 4.2546 3.6747 Frc consts -- 5.2845 5.6339 4.9015 IR Inten -- 231.6037 468.5167 22.7202 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 -0.01 -0.01 -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 0.00 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 0.01 0.00 -0.05 0.04 0.02 -0.16 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 -0.00 0.13 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.00 16 6 0.12 -0.04 0.14 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 17 6 -0.15 -0.11 -0.17 0.05 0.06 0.05 0.00 0.01 0.00 18 6 -0.05 0.04 -0.06 0.01 -0.03 0.01 -0.00 -0.01 -0.00 19 6 0.18 -0.02 0.19 -0.05 0.00 -0.06 0.00 0.00 0.00 20 6 -0.14 -0.04 -0.14 0.05 0.01 0.05 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 0.05 -0.01 -0.01 0.03 23 6 0.01 -0.06 -0.04 0.04 -0.18 -0.14 0.00 -0.02 -0.01 24 6 -0.02 0.05 0.08 -0.09 0.14 0.31 -0.00 0.03 0.00 25 6 0.00 -0.01 -0.01 0.01 -0.03 -0.04 -0.00 -0.01 0.00 26 6 0.00 0.01 -0.02 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 0.03 -0.03 0.02 0.10 -0.00 -0.01 0.01 29 6 0.00 0.02 -0.01 0.00 0.07 -0.04 -0.00 0.01 -0.00 30 6 0.01 -0.03 -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 0.01 0.00 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 -0.36 -0.03 -0.48 0.12 -0.01 0.17 0.00 -0.00 0.00 35 1 -0.18 -0.23 -0.16 0.06 0.09 0.06 0.00 0.01 0.00 36 1 -0.03 -0.00 0.14 0.01 0.01 -0.04 -0.02 0.01 0.05 37 1 -0.03 0.04 0.11 -0.11 0.18 0.39 -0.00 -0.00 0.01 38 1 -0.02 0.00 0.06 -0.07 -0.01 0.28 0.00 0.01 -0.01 39 1 -0.02 0.07 0.07 -0.09 0.24 0.26 -0.00 0.02 0.01 40 1 -0.02 0.01 0.08 -0.08 0.02 0.32 -0.00 0.01 0.00 41 1 -0.02 0.08 0.07 -0.08 0.27 0.22 -0.00 0.02 0.01 42 1 0.25 -0.10 0.16 -0.04 0.02 0.01 0.06 0.02 -0.69 43 1 0.07 0.25 0.15 -0.01 -0.03 -0.02 -0.15 -0.22 -0.03 103 104 105 A A A Frequencies -- 1563.8514 1577.1355 1583.6349 Red. masses -- 4.8168 4.2400 8.8965 Frc consts -- 6.9407 6.2138 13.1456 IR Inten -- 103.8622 19.6503 807.7577 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 -0.02 7 7 0.00 -0.02 -0.02 0.00 -0.02 -0.02 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 0.04 -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 -0.01 0.03 0.02 -0.00 0.01 0.01 12 6 -0.00 -0.00 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 0.03 0.00 -0.03 0.02 -0.05 -0.08 15 6 -0.04 -0.08 -0.04 -0.03 -0.08 -0.03 0.11 0.39 0.10 16 6 0.02 0.05 0.02 0.01 0.05 0.01 -0.05 -0.19 -0.05 17 6 0.01 -0.12 0.02 0.01 -0.11 0.02 -0.02 0.36 -0.04 18 6 0.01 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 -0.29 0.03 21 6 -0.09 -0.09 0.28 -0.05 -0.05 0.15 -0.08 -0.06 0.22 22 6 0.08 0.08 -0.28 0.04 0.04 -0.15 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 -0.14 -0.02 -0.06 0.04 0.21 -0.02 -0.10 0.08 25 6 -0.03 0.05 0.12 0.05 -0.10 -0.19 0.01 -0.04 -0.03 26 6 0.02 0.05 -0.11 -0.01 -0.04 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 0.03 -0.08 -0.03 -0.07 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 -0.07 -0.02 0.00 -0.04 -0.01 33 1 0.00 -0.03 -0.01 0.01 -0.04 -0.03 0.00 -0.02 -0.02 34 1 -0.04 0.06 -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 -0.42 0.08 -0.01 -0.22 0.07 -0.01 -0.24 37 1 0.02 0.00 -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 -0.08 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 0.18 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 -- 1590.9764 1635.7418 1663.1393 Red. masses -- 4.7041 7.2199 8.4140 Frc consts -- 7.0154 11.3817 13.7122 IR Inten -- 80.1032 0.7449 227.7829 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 -0.19 -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 -0.00 -0.14 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.27 -0.06 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 0.17 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.28 0.02 -0.30 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 0.01 -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 -0.01 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 -- 1689.0584 2376.6050 3120.4068 Red. masses -- 6.1718 12.6780 1.0657 Frc consts -- 10.3742 42.1904 6.1139 IR Inten -- 30.9720 131.4053 6.8508 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 0.00 -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 -0.52 0.56 112 113 114 A A A Frequencies -- 3185.6586 3217.6235 3232.0109 Red. masses -- 1.0891 1.1022 1.0888 Frc consts -- 6.5119 6.7230 6.7010 IR Inten -- 100.2036 1.2272 5.8682 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 -0.31 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 -- 3240.8224 3249.0189 3251.4329 Red. masses -- 1.0900 1.0963 1.0901 Frc consts -- 6.7448 6.8182 6.7900 IR Inten -- 0.9616 5.1438 14.6656 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 0.01 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 0.71 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 -0.70 -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 0.01 0.00 39 1 0.00 0.02 -0.02 -0.12 -0.55 0.66 0.00 0.01 -0.01 40 1 -0.10 0.84 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 -- 3251.6711 3255.3971 3292.8658 Red. masses -- 1.0899 1.0958 1.0975 Frc consts -- 6.7894 6.8421 7.0111 IR Inten -- 2.2570 1.9434 3.5503 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 0.70 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 0.70 0.08 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.01 0.05 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 -0.49 -0.07 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.54 0.65 -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 -- 3296.1454 3308.5616 3835.3332 Red. masses -- 1.0940 1.1002 1.0662 Frc consts -- 7.0032 7.0957 9.2406 IR Inten -- 19.8512 1.0579 40.6108 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 -0.01 -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 -- 5682.00222******************** X -0.21129 -0.67150 0.71024 Y 0.01693 0.72403 0.68957 Z 0.97728 -0.15772 0.14161 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01524 0.00280 0.00266 Rotational constants (GHZ): 0.31762 0.05844 0.05537 Zero-point vibrational energy 803642.9 (Joules/Mol) 192.07526 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.91 23.82 39.72 43.93 60.38 (Kelvin) 64.55 82.94 90.73 124.43 149.64 185.40 199.95 222.96 235.98 251.05 275.81 317.23 345.43 396.44 411.43 422.64 450.21 494.26 513.95 535.92 567.22 576.94 585.63 641.94 646.37 664.45 687.67 695.61 775.55 783.03 803.59 819.47 820.59 834.52 851.56 865.43 921.18 948.04 964.88 968.20 973.63 1002.13 1007.57 1068.00 1082.42 1124.91 1137.69 1139.62 1178.92 1217.57 1222.85 1229.65 1244.82 1259.63 1266.74 1292.29 1306.75 1311.38 1349.63 1366.14 1409.50 1409.73 1446.22 1448.86 1489.81 1495.27 1515.41 1520.95 1586.29 1654.12 1698.73 1703.86 1729.86 1742.03 1746.26 1790.52 1792.53 1800.78 1831.93 1845.35 1870.57 1887.30 1914.18 1923.88 1936.96 1965.73 1979.71 1991.95 2009.05 2012.55 2059.14 2072.04 2112.41 2112.70 2149.60 2156.97 2164.80 2250.03 2269.15 2278.50 2289.06 2353.47 2392.89 2430.18 3419.40 4489.57 4583.45 4629.44 4650.14 4662.82 4674.61 4678.09 4678.43 4683.79 4737.70 4742.42 4760.28 5518.19 Zero-point correction= 0.306091 (Hartree/Particle) Thermal correction to Energy= 0.331134 Thermal correction to Enthalpy= 0.332078 Thermal correction to Gibbs Free Energy= 0.246799 Sum of electronic and zero-point Energies= -1752.783017 Sum of electronic and thermal Energies= -1752.757975 Sum of electronic and thermal Enthalpies= -1752.757031 Sum of electronic and thermal Free Energies= -1752.842309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.790 95.316 179.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.990 Vibrational 206.012 89.354 98.490 Vibration 1 0.593 1.986 7.366 Vibration 2 0.593 1.986 7.010 Vibration 3 0.593 1.984 5.995 Vibration 4 0.594 1.984 5.794 Vibration 5 0.595 1.980 5.164 Vibration 6 0.595 1.979 5.032 Vibration 7 0.596 1.974 4.536 Vibration 8 0.597 1.972 4.359 Vibration 9 0.601 1.959 3.738 Vibration 10 0.605 1.946 3.378 Vibration 11 0.611 1.924 2.963 Vibration 12 0.615 1.914 2.818 Vibration 13 0.620 1.897 2.610 Vibration 14 0.623 1.887 2.503 Vibration 15 0.627 1.874 2.387 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 1.588 1.196 Vibration 24 0.732 1.560 1.134 Vibration 25 0.744 1.529 1.070 Vibration 26 0.761 1.482 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 0.798 Vibration 31 0.820 1.335 0.761 Vibration 32 0.834 1.299 0.716 Vibration 33 0.840 1.287 0.701 Vibration 34 0.894 1.164 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 0.485 Vibration 40 0.949 1.049 0.464 Vibration 41 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.302166-113 -113.519755 -261.388895 Total V=0 0.187239D+28 27.272397 62.797014 Vib (Bot) 0.328646-129 -129.483271 -298.146250 Vib (Bot) 1 0.149748D+02 1.175360 2.706367 Vib (Bot) 2 0.125142D+02 1.097401 2.526860 Vib (Bot) 3 0.750132D+01 0.875138 2.015080 Vib (Bot) 4 0.678032D+01 0.831250 1.914024 Vib (Bot) 5 0.492956D+01 0.692808 1.595250 Vib (Bot) 6 0.461015D+01 0.663715 1.528261 Vib (Bot) 7 0.358328D+01 0.554281 1.276279 Vib (Bot) 8 0.327338D+01 0.514997 1.185824 Vib (Bot) 9 0.237892D+01 0.376379 0.866645 Vib (Bot) 10 0.197172D+01 0.294846 0.678909 Vib (Bot) 11 0.158255D+01 0.199357 0.459036 Vib (Bot) 12 0.146356D+01 0.165410 0.380870 Vib (Bot) 13 0.130658D+01 0.116134 0.267410 Vib (Bot) 14 0.123106D+01 0.090279 0.207876 Vib (Bot) 15 0.115325D+01 0.061924 0.142584 Vib (Bot) 16 0.104339D+01 0.018448 0.042478 Vib (Bot) 17 0.896955D+00 -0.047229 -0.108750 Vib (Bot) 18 0.816666D+00 -0.087955 -0.202525 Vib (Bot) 19 0.699389D+00 -0.155281 -0.357549 Vib (Bot) 20 0.670215D+00 -0.173786 -0.400157 Vib (Bot) 21 0.649674D+00 -0.187305 -0.431285 Vib (Bot) 22 0.603272D+00 -0.219487 -0.505387 Vib (Bot) 23 0.539310D+00 -0.268162 -0.617465 Vib (Bot) 24 0.514058D+00 -0.288988 -0.665419 Vib (Bot) 25 0.487937D+00 -0.311636 -0.717569 Vib (Bot) 26 0.454004D+00 -0.342940 -0.789649 Vib (Bot) 27 0.444165D+00 -0.352456 -0.811559 Vib (Bot) 28 0.435621D+00 -0.360891 -0.830983 Vib (Bot) 29 0.385548D+00 -0.413921 -0.953089 Vib (Bot) 30 0.381955D+00 -0.417988 -0.962453 Vib (Bot) 31 0.367751D+00 -0.434446 -1.000349 Vib (Bot) 32 0.350533D+00 -0.455271 -1.048300 Vib (Bot) 33 0.344898D+00 -0.462309 -1.064507 Vib (Bot) 34 0.294193D+00 -0.531367 -1.223519 Vib (Bot) 35 0.289946D+00 -0.537682 -1.238059 Vib (Bot) 36 0.278673D+00 -0.554906 -1.277717 Vib (Bot) 37 0.270335D+00 -0.568097 -1.308092 Vib (Bot) 38 0.269758D+00 -0.569026 -1.310230 Vib (Bot) 39 0.262711D+00 -0.580521 -1.336699 Vib (Bot) 40 0.254396D+00 -0.594490 -1.368864 Vib (Bot) 41 0.247859D+00 -0.605796 -1.394897 Vib (V=0) 0.203648D+12 11.308880 26.039659 Vib (V=0) 1 0.154831D+02 1.189858 2.739750 Vib (V=0) 2 0.130241D+02 1.114749 2.566804 Vib (V=0) 3 0.801797D+01 0.904064 2.081685 Vib (V=0) 4 0.729873D+01 0.863247 1.987700 Vib (V=0) 5 0.545485D+01 0.736783 1.696506 Vib (V=0) 6 0.513719D+01 0.710725 1.636505 Vib (V=0) 7 0.411800D+01 0.614686 1.415367 Vib (V=0) 8 0.381135D+01 0.581079 1.337983 Vib (V=0) 9 0.293089D+01 0.467000 1.075307 Vib (V=0) 10 0.253413D+01 0.403829 0.929852 Vib (V=0) 11 0.215966D+01 0.334385 0.769949 Vib (V=0) 12 0.204661D+01 0.311035 0.716184 Vib (V=0) 13 0.189898D+01 0.278520 0.641316 Vib (V=0) 14 0.182872D+01 0.262148 0.603619 Vib (V=0) 15 0.175698D+01 0.244766 0.563594 Vib (V=0) 16 0.165701D+01 0.219325 0.505014 Vib (V=0) 17 0.152690D+01 0.183811 0.423241 Vib (V=0) 18 0.145757D+01 0.163630 0.376772 Vib (V=0) 19 0.135974D+01 0.133454 0.307290 Vib (V=0) 20 0.133617D+01 0.125863 0.289811 Vib (V=0) 21 0.131980D+01 0.120509 0.277482 Vib (V=0) 22 0.128354D+01 0.108410 0.249623 Vib (V=0) 23 0.123543D+01 0.091818 0.211418 Vib (V=0) 24 0.121712D+01 0.085332 0.196484 Vib (V=0) 25 0.119863D+01 0.078685 0.181179 Vib (V=0) 26 0.117537D+01 0.070173 0.161580 Vib (V=0) 27 0.116879D+01 0.067737 0.155971 Vib (V=0) 28 0.116315D+01 0.065635 0.151130 Vib (V=0) 29 0.113139D+01 0.053611 0.123443 Vib (V=0) 30 0.112920D+01 0.052770 0.121507 Vib (V=0) 31 0.112068D+01 0.049481 0.113934 Vib (V=0) 32 0.111063D+01 0.045571 0.104931 Vib (V=0) 33 0.110742D+01 0.044311 0.102030 Vib (V=0) 34 0.108013D+01 0.033476 0.077080 Vib (V=0) 35 0.107799D+01 0.032614 0.075095 Vib (V=0) 36 0.107241D+01 0.030363 0.069913 Vib (V=0) 37 0.106840D+01 0.028735 0.066164 Vib (V=0) 38 0.106813D+01 0.028623 0.065908 Vib (V=0) 39 0.106482D+01 0.027275 0.062802 Vib (V=0) 40 0.106100D+01 0.025714 0.059209 Vib (V=0) 41 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270716D+08 7.432514 17.113997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000000003 -0.000000009 2 9 -0.000000755 -0.000000491 0.000000378 3 9 -0.000000762 0.000000057 -0.000000219 4 8 0.000000001 0.000000045 -0.000000048 5 1 0.000000014 -0.000000094 0.000000096 6 7 -0.000000531 0.000000342 -0.000000410 7 7 -0.000000742 0.000000304 -0.000000405 8 7 -0.000000429 0.000000346 -0.000000389 9 7 0.000000256 0.000000007 0.000000004 10 7 0.000001057 -0.000000177 0.000000315 11 6 -0.000000776 0.000000421 -0.000000424 12 6 -0.000000344 0.000000374 -0.000000324 13 6 -0.000000288 0.000000323 -0.000000348 14 6 -0.000000200 0.000000101 -0.000000142 15 6 -0.000000544 -0.000000038 -0.000000040 16 6 -0.000000495 -0.000000191 0.000000156 17 6 -0.000000719 -0.000000376 0.000000258 18 6 -0.000000943 -0.000000339 0.000000251 19 6 -0.000000954 -0.000000335 0.000000080 20 6 -0.000000707 -0.000000038 -0.000000013 21 6 -0.000000092 0.000000069 -0.000000114 22 6 0.000000159 0.000000046 0.000000038 23 6 0.000000681 -0.000000039 0.000000136 24 6 0.000000530 -0.000000020 0.000000125 25 6 0.000000647 -0.000000050 0.000000130 26 6 0.000000934 -0.000000081 0.000000218 27 6 0.000001036 -0.000000034 0.000000246 28 6 0.000000853 -0.000000099 0.000000255 29 6 0.000000561 -0.000000156 0.000000233 30 6 0.000000458 -0.000000055 0.000000155 31 6 0.000001002 -0.000000200 0.000000156 32 1 -0.000000988 0.000000366 -0.000000470 33 1 -0.000000100 0.000000347 -0.000000337 34 1 -0.000000336 -0.000000218 0.000000163 35 1 -0.000001134 -0.000000504 0.000000325 36 1 -0.000000254 0.000000074 -0.000000086 37 1 0.000000909 -0.000000065 0.000000166 38 1 0.000001099 -0.000000069 0.000000178 39 1 0.000001284 -0.000000110 0.000000246 40 1 0.000000424 -0.000000144 0.000000163 41 1 0.000000237 -0.000000073 0.000000086 42 1 -0.000000445 0.000000356 -0.000000384 43 1 -0.000000096 0.000000424 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000105 RMS 0.000000019 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 --- 0.00072 0.00292 0.00325 0.00496 0.00605 Eigenvalues --- 0.00800 0.01096 0.01280 0.01489 0.01580 Eigenvalues --- 0.01582 0.01635 0.01756 0.01838 0.01857 Eigenvalues --- 0.01973 0.02008 0.02295 0.02344 0.02351 Eigenvalues --- 0.02443 0.02569 0.02622 0.02674 0.02733 Eigenvalues --- 0.02744 0.02865 0.03075 0.03287 0.03516 Eigenvalues --- 0.03785 0.04241 0.04289 0.04701 0.05132 Eigenvalues --- 0.05534 0.05896 0.06436 0.06451 0.07010 Eigenvalues --- 0.07380 0.07880 0.08287 0.09778 0.10619 Eigenvalues --- 0.10765 0.11054 0.11305 0.11317 0.11660 Eigenvalues --- 0.11799 0.11920 0.11954 0.12415 0.12740 Eigenvalues --- 0.14190 0.14826 0.15531 0.15603 0.16194 Eigenvalues --- 0.17753 0.17776 0.18179 0.18304 0.19062 Eigenvalues --- 0.19420 0.19646 0.19995 0.20528 0.21313 Eigenvalues --- 0.22731 0.23555 0.23642 0.24620 0.25980 Eigenvalues --- 0.27104 0.27560 0.28174 0.28509 0.29879 Eigenvalues --- 0.31166 0.31917 0.33450 0.34711 0.34877 Eigenvalues --- 0.35509 0.35712 0.36243 0.36381 0.36918 Eigenvalues --- 0.36974 0.37014 0.37234 0.37545 0.37553 Eigenvalues --- 0.37960 0.38073 0.38108 0.38408 0.38619 Eigenvalues --- 0.40110 0.40769 0.41204 0.42337 0.43564 Eigenvalues --- 0.43703 0.43718 0.44533 0.45253 0.47570 Eigenvalues --- 0.47794 0.48031 0.48594 0.49824 0.50967 Eigenvalues --- 0.52220 0.53007 0.53175 0.53968 0.54718 Eigenvalues --- 0.56451 0.63248 1.27195 Angle between quadratic step and forces= 82.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001343 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 3.34924 0.00000 0.00000 0.00000 0.00000 3.34924 R2 3.19818 0.00000 0.00000 0.00000 0.00000 3.19818 R3 2.53567 -0.00000 0.00000 -0.00000 -0.00000 2.53567 R4 2.57558 -0.00000 0.00000 -0.00000 -0.00000 2.57558 R5 1.82574 0.00000 0.00000 -0.00000 -0.00000 1.82574 R6 2.66144 0.00000 0.00000 -0.00000 -0.00000 2.66144 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49097 0.00000 0.00000 0.00000 0.00000 2.49097 R9 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R10 2.49372 -0.00000 0.00000 -0.00000 -0.00000 2.49372 R11 2.54629 -0.00000 0.00000 -0.00000 -0.00000 2.54629 R12 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R13 2.52897 0.00000 0.00000 -0.00000 -0.00000 2.52897 R14 2.53657 0.00000 0.00000 0.00000 0.00000 2.53657 R15 2.19547 0.00000 0.00000 0.00000 0.00000 2.19547 R16 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.92182 0.00000 0.00000 -0.00000 -0.00000 2.92182 R19 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96285 0.00000 0.00000 0.00000 0.00000 2.96285 R22 2.78680 0.00000 0.00000 -0.00000 -0.00000 2.78680 R23 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R24 2.63675 -0.00000 0.00000 -0.00000 -0.00000 2.63675 R25 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.64223 -0.00000 0.00000 0.00000 0.00000 2.64223 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05780 -0.00000 0.00000 -0.00000 -0.00000 2.05780 R30 2.57844 -0.00000 0.00000 -0.00000 -0.00000 2.57844 R31 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R35 2.78012 0.00000 0.00000 0.00000 0.00000 2.78012 R36 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R37 2.64802 0.00000 0.00000 0.00000 0.00000 2.64802 R38 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R39 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R40 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R41 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R42 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R43 2.70202 -0.00000 0.00000 -0.00000 -0.00000 2.70202 R44 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61716 R45 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55437 0.00000 0.00000 0.00000 0.00000 1.55437 A2 1.89941 -0.00000 0.00000 0.00000 0.00000 1.89941 A3 1.78670 -0.00000 0.00000 -0.00000 -0.00000 1.78670 A4 1.78452 0.00000 0.00000 0.00000 0.00000 1.78452 A5 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A6 2.10943 -0.00000 0.00000 0.00000 0.00000 2.10943 A7 2.25715 -0.00000 0.00000 -0.00000 -0.00000 2.25715 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.15056 0.00000 0.00000 -0.00000 -0.00000 2.15056 A11 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A12 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A13 2.21600 -0.00000 0.00000 -0.00000 -0.00000 2.21600 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.95959 0.00000 0.00000 0.00000 0.00000 1.95959 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A18 1.91997 -0.00000 0.00000 0.00000 0.00000 1.91997 A19 1.88220 0.00000 0.00000 -0.00000 -0.00000 1.88220 A20 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91425 A21 1.83798 0.00000 0.00000 0.00000 0.00000 1.83798 A22 1.94824 -0.00000 0.00000 0.00000 0.00000 1.94824 A23 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A24 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A25 1.95132 -0.00000 0.00000 0.00000 0.00000 1.95132 A26 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A29 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A30 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A31 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A32 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A33 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A34 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A35 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A36 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 A37 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A38 2.15239 0.00000 0.00000 0.00000 0.00000 2.15239 A39 2.12362 0.00000 0.00000 0.00000 0.00000 2.12362 A40 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 A41 2.10742 -0.00000 0.00000 0.00000 0.00000 2.10742 A42 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A43 2.23080 0.00000 0.00000 0.00000 0.00000 2.23080 A44 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A45 2.00863 -0.00000 0.00000 -0.00000 -0.00000 2.00863 A46 1.96581 -0.00000 0.00000 -0.00000 -0.00000 1.96581 A47 2.18991 0.00000 0.00000 -0.00000 -0.00000 2.18991 A48 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A49 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A50 2.10099 0.00000 0.00000 -0.00000 -0.00000 2.10098 A51 2.23650 0.00000 0.00000 0.00000 0.00000 2.23650 A52 1.99984 -0.00000 0.00000 -0.00000 -0.00000 1.99984 A53 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A54 2.19001 0.00000 0.00000 0.00000 0.00000 2.19001 A55 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07857 -0.00000 0.00000 -0.00000 -0.00000 2.07857 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A61 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A64 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A65 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A66 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A67 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A68 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A69 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A70 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D2 3.08537 0.00000 0.00000 0.00000 0.00000 3.08537 D3 -0.00190 -0.00000 0.00000 0.00000 0.00000 -0.00190 D4 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13083 D5 -2.88041 -0.00000 0.00000 0.00000 0.00000 -2.88041 D6 -0.78544 0.00000 0.00000 0.00000 0.00000 -0.78544 D7 1.27683 -0.00000 0.00000 -0.00000 -0.00000 1.27683 D8 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D9 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D10 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D11 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D12 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D13 -3.10434 -0.00000 0.00000 0.00000 0.00000 -3.10434 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D16 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D17 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D18 3.10197 0.00000 0.00000 -0.00000 -0.00000 3.10197 D19 -0.03906 -0.00000 0.00000 -0.00000 -0.00000 -0.03906 D20 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 D21 -0.33045 -0.00000 0.00000 -0.00000 -0.00000 -0.33046 D22 -2.40927 -0.00000 0.00000 -0.00000 -0.00000 -2.40927 D23 -1.30664 -0.00000 0.00000 -0.00000 -0.00000 -1.30664 D24 2.86222 -0.00000 0.00000 -0.00000 -0.00000 2.86222 D25 0.78341 -0.00000 0.00000 -0.00000 -0.00000 0.78341 D26 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D29 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D30 1.14433 0.00000 0.00000 0.00000 0.00000 1.14433 D31 -0.96270 0.00000 0.00000 0.00000 0.00000 -0.96270 D32 -3.00913 0.00000 0.00000 0.00000 0.00000 -3.00913 D33 -3.04951 0.00000 0.00000 0.00000 0.00000 -3.04951 D34 1.12665 0.00000 0.00000 0.00000 0.00000 1.12665 D35 -0.91979 0.00000 0.00000 0.00000 0.00000 -0.91979 D36 -0.96241 0.00000 0.00000 0.00000 0.00000 -0.96241 D37 -3.06944 -0.00000 0.00000 0.00000 0.00000 -3.06944 D38 1.16731 -0.00000 0.00000 0.00000 0.00000 1.16731 D39 -0.05357 -0.00000 0.00000 0.00000 0.00000 -0.05357 D40 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D41 1.98645 0.00000 0.00000 0.00000 0.00000 1.98645 D42 -1.09038 0.00000 0.00000 0.00000 0.00000 -1.09038 D43 -2.18384 0.00000 0.00000 0.00000 0.00000 -2.18384 D44 1.02252 0.00000 0.00000 0.00000 0.00000 1.02252 D45 0.09683 -0.00000 0.00000 -0.00000 -0.00000 0.09683 D46 -3.02885 -0.00000 0.00000 -0.00000 -0.00000 -3.02885 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19457 -0.00000 0.00000 -0.00000 -0.00000 1.19457 D49 2.22134 -0.00000 0.00000 -0.00000 -0.00000 2.22134 D50 -0.90434 -0.00000 0.00000 -0.00000 -0.00000 -0.90434 D51 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D52 -0.03563 -0.00000 0.00000 -0.00000 -0.00000 -0.03563 D53 -0.02458 -0.00000 0.00000 0.00000 0.00000 -0.02458 D54 3.04308 -0.00000 0.00000 -0.00000 -0.00000 3.04308 D55 0.06337 0.00000 0.00000 0.00000 0.00000 0.06337 D56 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D57 -3.01431 0.00000 0.00000 0.00000 0.00000 -3.01431 D58 0.08127 0.00000 0.00000 0.00000 0.00000 0.08127 D59 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D60 -0.06658 -0.00000 0.00000 -0.00000 -0.00000 -0.06658 D61 0.07163 0.00000 0.00000 0.00000 0.00000 0.07163 D62 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D63 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D64 0.10552 -0.00000 0.00000 0.00000 0.00000 0.10552 D65 0.10027 0.00000 0.00000 0.00000 0.00000 0.10027 D66 -2.96807 0.00000 0.00000 0.00000 0.00000 -2.96807 D67 -0.04295 -0.00000 0.00000 -0.00000 -0.00000 -0.04295 D68 3.02186 -0.00000 0.00000 -0.00000 -0.00000 3.02186 D69 3.04713 -0.00000 0.00000 -0.00000 -0.00000 3.04713 D70 -0.04731 -0.00000 0.00000 -0.00000 -0.00000 -0.04731 D71 0.08385 -0.00000 0.00000 0.00000 0.00000 0.08385 D72 -3.11393 -0.00000 0.00000 0.00000 0.00000 -3.11393 D73 -3.07339 -0.00000 0.00000 -0.00000 -0.00000 -3.07339 D74 0.01202 -0.00000 0.00000 0.00000 0.00000 0.01202 D75 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D76 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D77 -3.12379 0.00000 0.00000 -0.00000 -0.00000 -3.12379 D78 0.00610 -0.00000 0.00000 -0.00000 -0.00000 0.00610 D79 -3.06670 -0.00000 0.00000 -0.00002 -0.00002 -3.06672 D80 0.07445 -0.00000 0.00000 -0.00002 -0.00002 0.07443 D81 0.08717 -0.00000 0.00000 -0.00002 -0.00002 0.08715 D82 -3.05486 -0.00000 0.00000 -0.00002 -0.00002 -3.05488 D83 -3.13876 0.00000 0.00000 -0.00000 -0.00000 -3.13876 D84 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D85 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D86 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D87 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D88 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D89 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D90 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D91 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D93 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13363 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00240 D99 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D104 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D105 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D106 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.317430D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7723 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6924 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3418 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3629 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9661 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4084 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3182 -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) 1.3474 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4392 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3383 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3423 -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) 1.5462 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0882 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5679 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4747 -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) 1.3982 -DE/DX = 0.0 ! ! R28 R(18,19) 1.375 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3644 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3855 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3972 -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) 1.4013 -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) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3849 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0586 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8281 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3706 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2454 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7607 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8616 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3249 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2442 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2827 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2181 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.498 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3392 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9674 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6934 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2763 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5336 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4918 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0064 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.842 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6784 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.3087 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6258 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1366 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5767 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8024 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5152 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8946 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4577 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5465 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2376 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2557 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3754 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4854 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.784 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6192 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6795 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8549 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3228 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.6746 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.2756 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.7461 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.925 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8153 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0932 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0859 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6327 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4726 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8269 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4782 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3776 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1419 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5827 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9354 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4786 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6984 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2083 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0933 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6854 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6775 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6359 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7649 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3857 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8493 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0041 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9097 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0861 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7733 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8336 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.393 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6788 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9352 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.386 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9348 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9896 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2582 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7787 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1086 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3836 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.0355 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.0022 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.157 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1639 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7596 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3297 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6367 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2712 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.8657 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0653 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.538 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3996 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5685 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.7301 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.238 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.208 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.9337 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.041 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -74.865 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.9932 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.8859 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5672 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5928 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6657 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9643 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5653 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.1587 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.4107 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.724 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.5521 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.6999 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1422 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.8661 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8818 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.0694 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3589 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.8153 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4742 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1247 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5859 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5478 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5404 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.4682 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4436 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.2733 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.8149 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.805 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0415 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4081 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3554 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6307 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0056 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.7073 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6564 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9674 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.8146 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.1043 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.743 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1513 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.0458 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.745 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.058 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4607 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1397 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5878 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7107 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8042 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4149 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0921 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6888 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.463 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7926 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.98 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3496 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.7102 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.2647 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.9933 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.0317 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8377 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5556 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1873 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4194 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8552 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0905 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1692 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8852 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0706 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9328 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.544 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3182 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0665 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9992 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7965 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1378 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0844 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9588 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9815 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0247 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0347 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9795 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9219 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0229 -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 0.327724D+01 0.832990D+01 0.277856D+02 x 0.468004D-02 0.118955D-01 0.396790D-01 y -0.285350D+01 -0.725287D+01 -0.241930D+02 z 0.161177D+01 0.409671D+01 0.136652D+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 0.501970D+03 0.743842D+02 0.827636D+02 aniso 0.699415D+03 0.103643D+03 0.115318D+03 xx 0.202005D+03 0.299340D+02 0.333061D+02 yx -0.485147D+02 -0.718913D+01 -0.799899D+01 yy 0.405077D+03 0.600263D+02 0.667882D+02 zx -0.524546D+00 -0.777297D-01 -0.864860D-01 zy -0.179653D+03 -0.266219D+02 -0.296208D+02 zz 0.898827D+03 0.133192D+03 0.148197D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.12932694 17.68055428 -1.61144253 9 -0.62703527 9.33007070 -10.81839425 9 5.63011863 17.36629387 -12.23601070 8 5.18162650 13.81616205 -5.04919937 1 3.38879204 13.58591959 -4.79220073 7 9.69968839 8.30623193 -8.54113230 7 9.27412118 11.72561530 -11.07189242 7 8.97767047 12.37682131 -8.62272971 7 3.56766415 21.57269082 -4.55555941 7 -0.25302422 34.74196424 -0.28236958 6 9.70303310 9.27381185 -10.91909429 6 9.22784247 10.31638811 -7.14773690 6 8.37844784 14.93548842 -7.92216356 6 5.55465002 15.26712537 -7.24892997 6 3.83680749 14.33543672 -9.47591869 6 2.29109374 12.21772286 -9.14955577 6 0.84714872 11.36409178 -11.16356730 6 0.78436176 12.65465225 -13.46831593 6 2.38171580 14.68328977 -13.75965424 6 3.91318458 15.48628393 -11.84702853 6 4.88982264 17.94610453 -6.86511184 6 4.18330533 19.12107766 -4.63457947 6 3.27917049 20.49170077 -0.34532550 6 3.07700938 22.36395641 -2.19603413 6 2.36704811 25.01303379 -1.74058703 6 2.00321681 25.95455631 0.70660855 6 1.32879768 28.45495090 1.08951169 6 1.00893561 30.06289728 -0.98890645 6 1.37354316 29.14150129 -3.44418459 6 2.04688284 26.63850864 -3.80634267 6 0.31287438 32.64466543 -0.60045398 1 10.04259905 8.14322425 -12.58737155 1 9.05072895 10.38721115 -5.11511263 1 2.27267567 11.13569106 -7.41133692 1 -0.60269957 12.09583560 -14.88193714 1 4.92472252 19.16262117 -8.51530889 1 2.95007121 20.66275046 1.66423362 1 2.25554003 24.74351798 2.34156365 1 1.05146432 29.17474951 2.98825436 1 1.12571683 30.39143165 -5.04965616 1 2.33317627 25.90558659 -5.69815468 1 8.86941466 16.14425218 -9.51181594 1 9.49138043 15.47583771 -6.26753379 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.327724D+01 0.832990D+01 0.277856D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.327724D+01 0.832990D+01 0.277856D+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 0.501970D+03 0.743842D+02 0.827636D+02 aniso 0.699415D+03 0.103643D+03 0.115318D+03 xx 0.201927D+03 0.299225D+02 0.332933D+02 yx -0.251041D+02 -0.372004D+01 -0.413910D+01 yy 0.625497D+03 0.926891D+02 0.103131D+03 zx 0.410500D+02 0.608298D+01 0.676822D+01 zy 0.304178D+03 0.450746D+02 0.501522D+02 zz 0.678484D+03 0.100541D+03 0.111867D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1917232011,5.345 7435742,7.7239158155\F,-0.3358725181,7.4125538015,1.4838331386\F,2.977 7393988,10.1599505454,4.8129022812\O,2.7442730757,5.924449745,5.047890 4409\H,1.7956398914,5.7453237562,5.0100445081\N,5.1300561589,6.1013881 46,1.5969551833\N,4.904451692,8.157172436,2.5141384857\N,4.7497149729, 7.1980546435,3.4518129318\N,1.8939962991,7.7149604624,8.7514482021\N,- 0.1187844867,9.1717380795,15.9342691297\C,5.1304558633,7.448866533,1.4 238976754\C,4.8823059724,5.9823166865,2.8861392706\C,4.4342783891,7.54 09045203,4.8135116302\C,2.9406460014,7.3157726332,5.1436606932\C,2.029 5102854,8.0986371931,4.1360959662\C,1.2108674958,7.396437619,3.2464519 754\C,0.4448672714,8.1016073044,2.3300738337\C,0.4104694341,9.49938011 44,2.3249355408\C,1.2564262278,10.1622821702,3.1826133367\C,2.06864301 77,9.4906867276,4.0492080519\C,2.5903066272,7.8358488224,6.4784086437\ C,2.2186381082,7.1135980475,7.6008224416\C,1.7440370767,5.4936107007,9 .3493221602\C,1.6364853956,6.8335091044,9.7304742251\C,1.2623031656,7. 3127798495,11.0701205602\C,1.0720367849,6.4300948348,12.1410990193\C,0 .7165422231,6.9041109756,13.3933321946\C,0.5464173037,8.2800883412,13. 5935289264\C,0.7370972256,9.1717358027,12.5297197819\C,1.0920351026,8. 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16,-0.00000005,-0.00000004,-0.00000068,0.00000004,-0.00000014,-0.00000 053,0.00000002,-0.00000012,-0.00000065,0.00000005,-0.00000013,-0.00000 093,0.00000008,-0.00000022,-0.00000104,0.00000003,-0.00000025,-0.00000 085,0.00000010,-0.00000025,-0.00000056,0.00000016,-0.00000023,-0.00000 046,0.00000006,-0.00000016,-0.00000100,0.00000020,-0.00000016,0.000000 99,-0.00000037,0.00000047,0.00000010,-0.00000035,0.00000034,0.00000034 ,0.00000022,-0.00000016,0.00000113,0.00000050,-0.00000033,0.00000025,- 0.00000007,0.00000009,-0.00000091,0.00000006,-0.00000017,-0.00000110,0 .00000007,-0.00000018,-0.00000128,0.00000011,-0.00000025,-0.00000042,0 .00000014,-0.00000016,-0.00000024,0.00000007,-0.00000009,0.00000045,-0 .00000036,0.00000038,0.00000010,-0.00000042,0.00000039\\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 2 hours 46 minutes 37.9 seconds. Elapsed time: 0 days 0 hours 41 minutes 41.6 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 19:33:42 2023.