Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_acetonitrile.com Output=isavuconazole_2113413_PBE1PBE_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98626.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= 98628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 3 forward-backward iterations Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10130342 A.U. after 19 cycles NFock= 19 Conv=0.78D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11167 -24.79964 -24.79957 -19.27006 -14.49927 Alpha occ. eigenvalues -- -14.43558 -14.43079 -14.41335 -14.39892 -10.35000 Alpha occ. eigenvalues -- -10.33781 -10.32702 -10.32029 -10.31516 -10.31212 Alpha occ. eigenvalues -- -10.30578 -10.30248 -10.29951 -10.29616 -10.29307 Alpha occ. eigenvalues -- -10.28528 -10.28302 -10.28002 -10.27238 -10.27159 Alpha occ. eigenvalues -- -10.26778 -10.26313 -10.25454 -10.24838 -10.22636 Alpha occ. eigenvalues -- -8.07881 -6.01562 -6.01195 -6.00987 -1.26056 Alpha occ. eigenvalues -- -1.25530 -1.12321 -1.10313 -1.02977 -0.94737 Alpha occ. eigenvalues -- -0.94480 -0.91553 -0.90091 -0.88010 -0.86262 Alpha occ. eigenvalues -- -0.85923 -0.83364 -0.79999 -0.79805 -0.77470 Alpha occ. eigenvalues -- -0.76788 -0.74428 -0.69475 -0.68203 -0.65758 Alpha occ. eigenvalues -- -0.65491 -0.64086 -0.63417 -0.62348 -0.61477 Alpha occ. eigenvalues -- -0.59748 -0.58636 -0.57212 -0.56436 -0.55759 Alpha occ. eigenvalues -- -0.54680 -0.53695 -0.52252 -0.51799 -0.51094 Alpha occ. eigenvalues -- -0.49563 -0.48947 -0.48624 -0.47958 -0.47503 Alpha occ. eigenvalues -- -0.46836 -0.46164 -0.45729 -0.45263 -0.45228 Alpha occ. eigenvalues -- -0.44353 -0.44129 -0.43328 -0.43015 -0.42696 Alpha occ. eigenvalues -- -0.42287 -0.40350 -0.40209 -0.39215 -0.38718 Alpha occ. eigenvalues -- -0.38419 -0.38048 -0.37698 -0.36558 -0.35567 Alpha occ. eigenvalues -- -0.35161 -0.33702 -0.33261 -0.32661 -0.32030 Alpha occ. eigenvalues -- -0.31028 -0.30165 -0.29039 -0.28402 -0.27301 Alpha occ. eigenvalues -- -0.26731 -0.24827 -0.19356 Alpha virt. eigenvalues -- -0.15408 -0.07200 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0.57105 0.57867 0.58268 0.58568 Alpha virt. eigenvalues -- 0.59307 0.59492 0.59911 0.60191 0.60694 Alpha virt. eigenvalues -- 0.61099 0.61897 0.62411 0.63042 0.63234 Alpha virt. eigenvalues -- 0.64529 0.65010 0.65624 0.65959 0.66253 Alpha virt. eigenvalues -- 0.66798 0.67391 0.67442 0.68067 0.68951 Alpha virt. eigenvalues -- 0.70861 0.71203 0.71395 0.72125 0.72959 Alpha virt. eigenvalues -- 0.73028 0.73760 0.74528 0.75431 0.76446 Alpha virt. eigenvalues -- 0.76683 0.77609 0.78075 0.78449 0.79239 Alpha virt. eigenvalues -- 0.79336 0.79861 0.80436 0.80636 0.81141 Alpha virt. eigenvalues -- 0.82742 0.83065 0.83298 0.83921 0.84226 Alpha virt. eigenvalues -- 0.84695 0.85197 0.86632 0.86742 0.87193 Alpha virt. eigenvalues -- 0.87546 0.88367 0.88698 0.89292 0.89706 Alpha virt. eigenvalues -- 0.90441 0.90945 0.91431 0.92040 0.93092 Alpha virt. eigenvalues -- 0.93638 0.94707 0.95020 0.95817 0.97116 Alpha virt. eigenvalues -- 0.97607 0.98830 0.99645 1.00194 1.01377 Alpha virt. eigenvalues -- 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2 F 0.000000 -0.000000 -0.000000 -0.000713 0.000191 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017433 4 O 0.000000 0.000000 0.004314 0.007951 -0.000000 0.002690 5 H 0.000000 0.000000 -0.000157 0.000378 -0.000000 -0.000031 6 N 0.000000 -0.041121 -0.029709 0.000014 0.000000 -0.000000 7 N 0.000000 -0.047677 0.002972 -0.000050 -0.000000 -0.000008 8 N 0.000000 0.005396 -0.040790 0.000141 -0.000000 0.000029 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001163 10 N 0.897743 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405207 0.005571 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006048 0.391976 0.000736 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.001959 -0.000758 0.000001 -0.001404 14 C 0.000000 0.000003 -0.000274 -0.008974 0.000013 -0.023607 15 C -0.000000 0.000003 0.000099 -0.042285 0.000489 -0.008981 16 C 0.000000 0.000005 0.000051 0.360834 0.005106 -0.000218 17 C 0.000000 0.000002 0.000000 -0.016741 -0.044151 0.000009 18 C -0.000000 0.000000 0.000000 0.006026 0.368148 -0.000014 19 C -0.000000 0.000000 0.000000 0.000060 -0.030709 0.000182 20 C 0.000000 -0.000000 -0.000005 0.003256 0.002735 -0.000024 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350110 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026933 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000432 25 C 0.001069 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005015 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040594 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248714 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040644 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004604 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.649457 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504877 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.469338 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.524751 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.542599 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.469834 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005070 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005232 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000170 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000089 -0.000000 -0.000000 0.000472 43 H 0.000000 0.000005 0.000998 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.025944 0.000001 -0.000000 -0.000000 0.000092 -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 0.012177 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002887 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000200 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000179 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004526 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030029 9 N 0.003716 0.000023 0.000001 -0.000004 0.015905 0.000002 10 N 0.000000 -0.000000 0.000522 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000033 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003838 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375324 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029906 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005888 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000082 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001195 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000036 -0.000756 22 C 0.002429 -0.000002 -0.000000 0.000000 -0.000310 0.000156 23 C 0.361861 0.004226 0.000005 0.000001 0.000575 0.000000 24 C -0.006606 -0.009898 -0.000163 -0.000157 -0.011196 0.000000 25 C -0.004540 -0.034912 0.002594 0.002795 -0.039251 0.000000 26 C 0.002285 0.374816 -0.026301 0.000460 0.004284 0.000000 27 C 0.000069 -0.028973 0.380789 0.003773 0.000417 -0.000000 28 C 0.000001 0.003301 -0.038773 -0.039677 0.003406 0.000000 29 C 0.000001 0.000491 0.003685 0.381368 -0.031569 -0.000000 30 C -0.000163 0.004168 0.000530 -0.026688 0.378426 -0.000000 31 C 0.000000 -0.000192 -0.005070 -0.005232 -0.000170 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000089 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 0.000081 0.000472 37 H 0.431812 0.002450 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002450 0.518884 -0.004018 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004018 0.504531 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.506585 -0.003954 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003954 0.506661 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486030 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016481 43 1 S 0.000949 2 F -0.000000 3 F 0.000132 4 O -0.001359 5 H -0.000288 6 N 0.000107 7 N 0.002495 8 N -0.036342 9 N -0.000022 10 N 0.000000 11 C -0.000212 12 C -0.000886 13 C 0.388242 14 C -0.040442 15 C 0.005838 16 C 0.000012 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000009 21 C -0.002520 22 C 0.001015 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000998 34 H -0.000007 35 H -0.000000 36 H 0.000116 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016481 43 H 0.497108 Mulliken charges: 1 1 S 0.425017 2 F -0.298624 3 F -0.307331 4 O -0.565427 5 H 0.357932 6 N -0.518394 7 N -0.285943 8 N -0.304689 9 N -0.501049 10 N -0.526963 11 C 0.184914 12 C 0.286766 13 C -0.072939 14 C 0.146598 15 C -0.024498 16 C -0.232409 17 C 0.344635 18 C -0.231233 19 C -0.187513 20 C 0.309933 21 C -0.071517 22 C 0.046054 23 C -0.357053 24 C 0.290306 25 C 0.046664 26 C -0.151740 27 C -0.115282 28 C 0.037363 29 C -0.109912 30 C -0.135051 31 C 0.285302 32 H 0.167507 33 H 0.193707 34 H 0.164967 35 H 0.155714 36 H 0.214446 37 H 0.232712 38 H 0.169749 39 H 0.181786 40 H 0.180340 41 H 0.176761 42 H 0.196855 43 H 0.201536 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.425017 2 F -0.298624 3 F -0.307331 4 O -0.207494 6 N -0.518394 7 N -0.285943 8 N -0.304689 9 N -0.501049 10 N -0.526963 11 C 0.352422 12 C 0.480473 13 C 0.325452 14 C 0.146598 15 C -0.024498 16 C -0.067442 17 C 0.344635 18 C -0.075519 19 C -0.187513 20 C 0.309933 21 C 0.142929 22 C 0.046054 23 C -0.124341 24 C 0.290306 25 C 0.046664 26 C 0.018009 27 C 0.066504 28 C 0.037363 29 C 0.070429 30 C 0.041711 31 C 0.285302 Electronic spatial extent (au): = 101894.8194 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4302 Y= -9.4926 Z= 6.1495 Tot= 11.3186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.2017 YY= -317.3064 ZZ= -184.9442 XY= -8.3864 XZ= 39.5284 YZ= -39.6813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9491 YY= -89.1556 ZZ= 43.2066 XY= -8.3864 XZ= 39.5284 YZ= -39.6813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.4303 YYY= -5664.1470 ZZZ= -5203.8388 XYY= -533.6400 XXY= -1394.3588 XXZ= -1150.2443 XZZ= 76.2206 YZZ= -2353.0008 YYZ= -2073.1401 XYZ= 204.3760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7771.7428 YYYY= -81021.5967 ZZZZ= -110938.3695 XXXY= -8329.6474 XXXZ= -5392.5960 YYYX= -10291.2443 YYYZ= -38255.1943 ZZZX= -795.3894 ZZZY= -52347.7295 XXYY= -12371.0682 XXZZ= -12445.9458 YYZZ= -36130.2976 XXYZ= -9007.2767 YYXZ= -879.9632 ZZXY= 102.6618 N-N= 2.805172138110D+03 E-N=-9.714847077884D+03 KE= 1.741002573714D+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 -0.001590430 0.001668522 0.005227848 2 9 -0.001927739 -0.003053006 -0.003187135 3 9 0.003300365 0.002985090 0.002953142 4 8 -0.002685489 0.002237646 0.000041124 5 1 0.002763293 -0.001034310 -0.000380338 6 7 0.000313622 0.001575087 -0.002488791 7 7 0.000025211 -0.001897760 -0.000378621 8 7 -0.000603623 -0.002223186 -0.001694994 9 7 -0.000682006 0.000152149 0.002983172 10 7 -0.000305108 0.000459263 0.001063148 11 6 0.000802520 0.001646739 -0.003466475 12 6 -0.001251521 0.000396622 0.005950473 13 6 0.001122927 0.000745852 0.004084656 14 6 -0.002196524 -0.005089361 -0.001768763 15 6 0.003103451 0.000731275 0.003046780 16 6 0.000690578 -0.001493236 -0.001767641 17 6 0.000835660 0.003763430 0.003461934 18 6 -0.001135348 -0.007137928 0.000169578 19 6 0.003379270 0.015596549 0.002684700 20 6 -0.007424323 -0.009866921 -0.007236549 21 6 0.000011228 0.000004579 0.002131108 22 6 0.000560620 -0.003485706 -0.002159510 23 6 0.002218360 -0.003910216 -0.006949228 24 6 0.000085947 0.006619992 -0.000942821 25 6 -0.000338906 0.000350580 0.000779485 26 6 0.000410724 -0.002065546 -0.000487350 27 6 -0.000308427 -0.000745851 0.001664117 28 6 0.000372758 -0.000755439 -0.001187312 29 6 -0.000253510 0.002365256 0.000096031 30 6 0.000026236 0.000437613 -0.000216204 31 6 0.000484626 -0.000598813 -0.001737966 32 1 0.000090526 0.000095547 -0.000104476 33 1 0.000113881 0.000573884 0.000335158 34 1 -0.000438365 0.000125020 0.001061488 35 1 0.000115177 0.000046441 -0.000725084 36 1 0.000402181 0.000252183 0.000002508 37 1 0.000297128 -0.000196404 -0.000353778 38 1 -0.000291351 0.000625617 0.000473095 39 1 0.000196483 -0.000222823 -0.000767631 40 1 0.000178074 -0.000277378 -0.000566068 41 1 -0.000287529 0.000350575 0.000766610 42 1 0.000131659 -0.000553791 0.000358935 43 1 -0.000312308 0.000802160 -0.000768359 ------------------------------------------------------------------- Cartesian Forces: Max 0.015596549 RMS 0.002750089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009321779 RMS 0.001456100 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01111 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=-1.78578046D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03615428 RMS(Int)= 0.00053542 Iteration 2 RMS(Cart)= 0.00084025 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00188 0.00000 -0.00668 -0.00668 3.34922 R2 3.21010 -0.00607 0.00000 -0.01690 -0.01691 3.19319 R3 2.52925 0.00471 0.00000 0.00815 0.00815 2.53740 R4 2.56311 0.00533 0.00000 0.00989 0.00989 2.57299 R5 1.83227 -0.00255 0.00000 -0.00475 -0.00475 1.82752 R6 2.66746 -0.00118 0.00000 -0.00268 -0.00268 2.66478 R7 2.56706 0.00017 0.00000 0.00070 0.00070 2.56776 R8 2.48652 0.00460 0.00000 0.00743 0.00743 2.49394 R9 2.55225 0.00138 0.00000 0.00215 0.00215 2.55440 R10 2.49260 0.00049 0.00000 0.00085 0.00085 2.49345 R11 2.55000 -0.00307 0.00000 -0.00582 -0.00582 2.54418 R12 2.71645 0.00160 0.00000 0.00399 0.00399 2.72045 R13 2.52493 0.00147 0.00000 0.00261 0.00261 2.52754 R14 2.54130 -0.00347 0.00000 -0.00607 -0.00607 2.53524 R15 2.19514 0.00120 0.00000 0.00094 0.00094 2.19608 R16 2.04419 0.00015 0.00000 0.00041 0.00041 2.04460 R17 2.04270 -0.00033 0.00000 -0.00091 -0.00091 2.04179 R18 2.92038 0.00018 0.00000 0.00063 0.00063 2.92101 R19 2.05778 -0.00045 0.00000 -0.00128 -0.00128 2.05650 R20 2.06828 -0.00110 0.00000 -0.00320 -0.00320 2.06508 R21 2.96636 0.00026 0.00000 0.00099 0.00099 2.96735 R22 2.78523 -0.00008 0.00000 -0.00023 -0.00023 2.78500 R23 2.64224 -0.00073 0.00000 -0.00192 -0.00195 2.64029 R24 2.63719 0.00099 0.00000 0.00223 0.00222 2.63941 R25 2.62190 -0.00031 0.00000 -0.00104 -0.00107 2.62084 R26 2.04832 -0.00018 0.00000 -0.00050 -0.00050 2.04781 R27 2.64455 0.00069 0.00000 0.00142 0.00142 2.64597 R28 2.58792 0.00615 0.00000 0.01230 0.01233 2.60025 R29 2.05760 0.00036 0.00000 0.00101 0.00101 2.05862 R30 2.57365 0.00239 0.00000 0.00489 0.00492 2.57856 R31 2.62183 -0.00248 0.00000 -0.00518 -0.00518 2.61665 R32 2.05016 0.00025 0.00000 0.00071 0.00071 2.05088 R33 2.63287 0.00456 0.00000 0.00969 0.00969 2.64256 R34 2.04407 -0.00009 0.00000 -0.00024 -0.00024 2.04383 R35 2.78003 -0.00010 0.00000 -0.00029 -0.00029 2.77974 R36 2.64663 0.00058 0.00000 0.00127 0.00127 2.64790 R37 2.64748 0.00099 0.00000 0.00214 0.00214 2.64961 R38 2.61786 -0.00042 0.00000 -0.00085 -0.00085 2.61701 R39 2.05192 -0.00071 0.00000 -0.00201 -0.00201 2.04992 R40 2.64701 0.00068 0.00000 0.00152 0.00152 2.64853 R41 2.05066 -0.00047 0.00000 -0.00133 -0.00133 2.04933 R42 2.64724 0.00067 0.00000 0.00147 0.00147 2.64871 R43 2.70224 -0.00070 0.00000 -0.00171 -0.00171 2.70054 R44 2.61763 -0.00089 0.00000 -0.00186 -0.00186 2.61577 R45 2.05088 -0.00038 0.00000 -0.00106 -0.00106 2.04982 R46 2.04977 -0.00041 0.00000 -0.00115 -0.00115 2.04862 A1 1.55260 -0.00031 0.00000 -0.00184 -0.00186 1.55073 A2 1.88778 0.00275 0.00000 0.01701 0.01701 1.90479 A3 1.78502 0.00114 0.00000 0.00656 0.00656 1.79158 A4 1.78229 0.00223 0.00000 0.00826 0.00827 1.79055 A5 1.91464 -0.00017 0.00000 -0.00161 -0.00161 1.91303 A6 2.10542 0.00159 0.00000 0.00684 0.00684 2.11226 A7 2.26193 -0.00141 0.00000 -0.00507 -0.00507 2.25685 A8 1.96088 -0.00172 0.00000 -0.00641 -0.00640 1.95448 A9 2.01551 -0.00257 0.00000 -0.01048 -0.01047 2.00504 A10 2.14816 0.00132 0.00000 0.00543 0.00543 2.15359 A11 2.11949 0.00126 0.00000 0.00505 0.00504 2.12454 A12 1.92729 -0.00063 0.00000 -0.00273 -0.00274 1.92455 A13 2.21361 0.00088 0.00000 0.00491 0.00491 2.21851 A14 2.14229 -0.00026 0.00000 -0.00217 -0.00217 2.14012 A15 1.96450 -0.00178 0.00000 -0.00797 -0.00797 1.95653 A16 1.87400 0.00077 0.00000 0.00510 0.00511 1.87911 A17 1.91244 0.00028 0.00000 -0.00101 -0.00101 1.91143 A18 1.91953 0.00048 0.00000 0.00322 0.00323 1.92276 A19 1.87984 0.00070 0.00000 0.00277 0.00276 1.88259 A20 1.91348 -0.00045 0.00000 -0.00215 -0.00216 1.91132 A21 1.83540 -0.00007 0.00000 0.00044 0.00048 1.83588 A22 1.94216 0.00020 0.00000 0.00772 0.00770 1.94987 A23 1.95232 0.00102 0.00000 0.01004 0.01003 1.96235 A24 1.92756 0.00034 0.00000 -0.00178 -0.00184 1.92572 A25 1.96063 -0.00147 0.00000 -0.01431 -0.01432 1.94631 A26 1.84794 -0.00002 0.00000 -0.00202 -0.00212 1.84582 A27 2.09101 -0.00079 0.00000 -0.00265 -0.00265 2.08836 A28 2.11577 0.00166 0.00000 0.00705 0.00706 2.12283 A29 2.07438 -0.00086 0.00000 -0.00425 -0.00427 2.07011 A30 2.08699 -0.00101 0.00000 -0.00629 -0.00638 2.08061 A31 2.12966 -0.00001 0.00000 0.00057 0.00053 2.13019 A32 2.06332 0.00105 0.00000 0.00723 0.00719 2.07051 A33 2.07167 -0.00152 0.00000 -0.00490 -0.00498 2.06669 A34 2.09142 0.00028 0.00000 0.00220 0.00212 2.09355 A35 2.11776 0.00128 0.00000 0.00415 0.00408 2.12184 A36 2.03981 0.00351 0.00000 0.01627 0.01625 2.05606 A37 2.08208 -0.00191 0.00000 -0.00835 -0.00847 2.07361 A38 2.15807 -0.00155 0.00000 -0.00614 -0.00625 2.15182 A39 2.15564 -0.00932 0.00000 -0.03567 -0.03554 2.12010 A40 2.07592 -0.00273 0.00000 -0.01100 -0.01104 2.06488 A41 2.12044 -0.00369 0.00000 -0.01482 -0.01486 2.10558 A42 2.08570 0.00643 0.00000 0.02613 0.02617 2.11187 A43 2.23133 0.00027 0.00000 0.00127 0.00124 2.23256 A44 2.04679 -0.00028 0.00000 -0.00142 -0.00145 2.04535 A45 2.00491 0.00001 0.00000 0.00039 0.00036 2.00527 A46 1.96493 0.00158 0.00000 0.00620 0.00618 1.97112 A47 2.18869 0.00011 0.00000 0.00027 0.00026 2.18894 A48 2.12854 -0.00169 0.00000 -0.00690 -0.00692 2.12162 A49 1.94459 0.00097 0.00000 0.00405 0.00402 1.94861 A50 2.10284 -0.00095 0.00000 -0.00493 -0.00492 2.09792 A51 2.23569 -0.00002 0.00000 0.00084 0.00084 2.23653 A52 2.00168 -0.00051 0.00000 -0.00192 -0.00193 1.99974 A53 2.08921 0.00117 0.00000 0.00462 0.00462 2.09384 A54 2.19222 -0.00066 0.00000 -0.00264 -0.00264 2.18958 A55 2.12666 -0.00138 0.00000 -0.00558 -0.00558 2.12108 A56 2.08050 0.00036 0.00000 0.00133 0.00134 2.08184 A57 2.07602 0.00103 0.00000 0.00425 0.00425 2.08027 A58 2.10802 -0.00068 0.00000 -0.00276 -0.00276 2.10526 A59 2.10336 0.00078 0.00000 0.00411 0.00411 2.10747 A60 2.07176 -0.00010 0.00000 -0.00134 -0.00134 2.07043 A61 2.09204 -0.00068 0.00000 -0.00274 -0.00274 2.08930 A62 2.10237 -0.00035 0.00000 -0.00290 -0.00290 2.09947 A63 2.08878 0.00103 0.00000 0.00563 0.00563 2.09441 A64 2.09036 0.00157 0.00000 0.00648 0.00648 2.09684 A65 2.09443 -0.00058 0.00000 -0.00241 -0.00241 2.09202 A66 2.09839 -0.00099 0.00000 -0.00407 -0.00407 2.09432 A67 2.09342 -0.00109 0.00000 -0.00472 -0.00472 2.08870 A68 2.08817 0.00110 0.00000 0.00576 0.00576 2.09393 A69 2.10159 -0.00001 0.00000 -0.00104 -0.00104 2.10055 A70 2.10650 -0.00015 0.00000 -0.00051 -0.00051 2.10599 A71 2.07281 0.00088 0.00000 0.00525 0.00525 2.07806 A72 2.10387 -0.00073 0.00000 -0.00474 -0.00474 2.09913 A73 3.13994 0.00011 0.00000 0.00581 0.00581 3.14574 A74 3.14127 0.00001 0.00000 0.00030 0.00030 3.14157 D1 -0.00311 -0.00012 0.00000 -0.00820 -0.00820 -0.01131 D2 3.09033 -0.00037 0.00000 -0.01840 -0.01845 3.07188 D3 -0.00454 0.00018 0.00000 0.01086 0.01083 0.00629 D4 3.12615 0.00013 0.00000 0.00639 0.00637 3.13253 D5 -2.90331 -0.00039 0.00000 0.00594 0.00594 -2.89737 D6 -0.81603 0.00008 0.00000 0.00819 0.00816 -0.80787 D7 1.24700 0.00086 0.00000 0.01736 0.01739 1.26439 D8 0.00335 -0.00010 0.00000 -0.00320 -0.00318 0.00016 D9 3.13754 -0.00007 0.00000 -0.00253 -0.00252 3.13502 D10 -0.00673 0.00005 0.00000 0.00193 0.00194 -0.00480 D11 3.13296 0.00017 0.00000 0.00599 0.00601 3.13897 D12 -0.00553 -0.00006 0.00000 -0.00160 -0.00161 -0.00714 D13 -3.09932 -0.00006 0.00000 -0.00467 -0.00468 -3.10400 D14 0.00134 0.00009 0.00000 0.00301 0.00300 0.00434 D15 -3.13298 0.00006 0.00000 0.00235 0.00235 -3.13063 D16 0.00817 -0.00001 0.00000 -0.00030 -0.00030 0.00787 D17 -3.13162 -0.00012 0.00000 -0.00418 -0.00416 -3.13578 D18 3.09637 0.00011 0.00000 0.00356 0.00355 3.09992 D19 -0.04342 -0.00001 0.00000 -0.00031 -0.00032 -0.04373 D20 1.77852 0.00006 0.00000 0.00272 0.00271 1.78123 D21 -0.33638 0.00003 0.00000 0.00018 0.00019 -0.33619 D22 -2.41344 -0.00002 0.00000 0.00036 0.00037 -2.41307 D23 -1.30465 -0.00001 0.00000 -0.00124 -0.00124 -1.30590 D24 2.86363 -0.00003 0.00000 -0.00377 -0.00377 2.85986 D25 0.78657 -0.00009 0.00000 -0.00359 -0.00359 0.78298 D26 0.01020 0.00003 0.00000 0.00307 0.00304 0.01324 D27 -3.08513 0.00022 0.00000 0.01266 0.01264 -3.07249 D28 -0.01407 0.00014 0.00000 0.00559 0.00557 -0.00850 D29 3.14031 0.00006 0.00000 0.00049 0.00046 3.14077 D30 1.14997 -0.00015 0.00000 -0.00460 -0.00461 1.14537 D31 -0.94699 -0.00052 0.00000 -0.01311 -0.01310 -0.96009 D32 -3.00573 0.00021 0.00000 -0.00024 -0.00024 -3.00597 D33 -3.04452 -0.00001 0.00000 -0.00116 -0.00117 -3.04569 D34 1.14170 -0.00039 0.00000 -0.00968 -0.00966 1.13203 D35 -0.91704 0.00035 0.00000 0.00320 0.00319 -0.91385 D36 -0.96003 0.00013 0.00000 -0.00026 -0.00027 -0.96029 D37 -3.05700 -0.00024 0.00000 -0.00878 -0.00876 -3.06576 D38 1.16745 0.00049 0.00000 0.00410 0.00410 1.17155 D39 -0.06868 0.00062 0.00000 0.06295 0.06295 -0.00573 D40 -3.14106 0.00059 0.00000 0.06071 0.06070 -3.08037 D41 1.96292 0.00086 0.00000 0.06710 0.06711 2.03003 D42 -1.10946 0.00083 0.00000 0.06486 0.06486 -1.04460 D43 -2.19360 -0.00073 0.00000 0.04756 0.04756 -2.14604 D44 1.01720 -0.00076 0.00000 0.04532 0.04531 1.06251 D45 0.10867 -0.00020 0.00000 0.00758 0.00756 0.11623 D46 -3.01261 -0.00047 0.00000 -0.00755 -0.00757 -3.02018 D47 -1.95082 0.00019 0.00000 0.00983 0.00987 -1.94095 D48 1.21108 -0.00008 0.00000 -0.00531 -0.00527 1.20582 D49 2.22706 0.00062 0.00000 0.02152 0.02151 2.24856 D50 -0.89422 0.00036 0.00000 0.00639 0.00637 -0.88785 D51 -3.10014 -0.00015 0.00000 -0.00832 -0.00832 -3.10847 D52 -0.04625 0.00035 0.00000 0.01261 0.01260 -0.03366 D53 -0.02612 -0.00002 0.00000 -0.00569 -0.00569 -0.03181 D54 3.02777 0.00048 0.00000 0.01524 0.01523 3.04300 D55 0.06673 -0.00006 0.00000 -0.00298 -0.00299 0.06373 D56 -3.12513 0.00015 0.00000 0.00339 0.00337 -3.12176 D57 -3.00631 -0.00009 0.00000 -0.00525 -0.00528 -3.01158 D58 0.08502 0.00012 0.00000 0.00111 0.00109 0.08611 D59 -3.13816 -0.00034 0.00000 -0.01481 -0.01474 3.13028 D60 -0.06996 0.00028 0.00000 0.00809 0.00811 -0.06185 D61 0.08781 -0.00078 0.00000 -0.03465 -0.03463 0.05318 D62 -3.12718 -0.00016 0.00000 -0.01174 -0.01178 -3.13896 D63 -3.11205 0.00056 0.00000 0.02015 0.02020 -3.09184 D64 0.11259 -0.00006 0.00000 -0.00236 -0.00233 0.11027 D65 0.10376 0.00001 0.00000 -0.00272 -0.00270 0.10106 D66 -2.95479 -0.00061 0.00000 -0.02523 -0.02523 -2.98002 D67 -0.04353 -0.00009 0.00000 -0.00288 -0.00288 -0.04641 D68 3.01105 0.00055 0.00000 0.02065 0.02069 3.03174 D69 3.03964 0.00034 0.00000 0.01049 0.01045 3.05009 D70 -0.05037 0.00009 0.00000 0.00380 0.00379 -0.04658 D71 0.08143 0.00009 0.00000 0.00322 0.00321 0.08464 D72 -3.11257 -0.00009 0.00000 -0.00753 -0.00752 -3.12009 D73 -3.08006 0.00035 0.00000 0.01804 0.01803 -3.06203 D74 0.00913 0.00016 0.00000 0.00729 0.00730 0.01643 D75 0.01157 -0.00020 0.00000 -0.01184 -0.01184 -0.00027 D76 3.13950 -0.00010 0.00000 -0.00633 -0.00635 3.13315 D77 -3.11809 -0.00014 0.00000 -0.00690 -0.00690 -3.12499 D78 0.00984 -0.00005 0.00000 -0.00139 -0.00141 0.00843 D79 -3.04800 -0.00000 0.00000 -0.00042 -0.00042 -3.04842 D80 0.09275 0.00000 0.00000 -0.00021 -0.00021 0.09254 D81 0.10789 -0.00009 0.00000 -0.00613 -0.00613 0.10175 D82 -3.03455 -0.00008 0.00000 -0.00592 -0.00593 -3.04048 D83 -3.13788 -0.00002 0.00000 -0.00072 -0.00072 -3.13859 D84 0.01307 -0.00005 0.00000 -0.00243 -0.00243 0.01064 D85 0.00456 -0.00002 0.00000 -0.00093 -0.00092 0.00364 D86 -3.12768 -0.00006 0.00000 -0.00263 -0.00264 -3.13032 D87 3.13804 0.00003 0.00000 0.00119 0.00119 3.13923 D88 -0.00299 0.00003 0.00000 0.00139 0.00139 -0.00160 D89 -0.00437 0.00003 0.00000 0.00138 0.00139 -0.00298 D90 3.13778 0.00004 0.00000 0.00159 0.00159 3.13937 D91 -0.00149 -0.00000 0.00000 -0.00012 -0.00012 -0.00161 D92 -3.13986 -0.00002 0.00000 -0.00064 -0.00064 -3.14049 D93 3.13092 0.00004 0.00000 0.00158 0.00158 3.13250 D94 -0.00745 0.00003 0.00000 0.00107 0.00107 -0.00638 D95 -0.00183 0.00002 0.00000 0.00073 0.00073 -0.00110 D96 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D97 3.13657 0.00003 0.00000 0.00123 0.00123 3.13779 D98 -0.00327 0.00001 0.00000 0.00049 0.00049 -0.00278 D99 0.00201 -0.00001 0.00000 -0.00027 -0.00027 0.00174 D100 -3.14033 -0.00001 0.00000 -0.00061 -0.00061 -3.14094 D101 -3.14134 0.00001 0.00000 0.00047 0.00047 -3.14087 D102 -0.00050 0.00000 0.00000 0.00014 0.00013 -0.00036 D103 0.00112 -0.00002 0.00000 -0.00080 -0.00080 0.00032 D104 -3.14105 -0.00002 0.00000 -0.00100 -0.00100 3.14114 D105 -3.13972 -0.00001 0.00000 -0.00046 -0.00046 -3.14018 D106 0.00130 -0.00002 0.00000 -0.00067 -0.00067 0.00063 Item Value Threshold Converged? Maximum Force 0.009322 0.000002 NO RMS Force 0.001456 0.000001 NO Maximum Displacement 0.182362 0.000006 NO RMS Displacement 0.036400 0.000004 NO Predicted change in Energy=-9.225843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195616 5.339228 7.729119 2 9 0 -0.368786 7.431506 1.496039 3 9 0 3.049816 10.149425 4.741212 4 8 0 2.719399 5.918425 5.035581 5 1 0 1.770444 5.735573 4.999554 6 7 0 5.132171 6.109174 1.612489 7 7 0 4.910099 8.156512 2.537193 8 7 0 4.743094 7.194222 3.471688 9 7 0 1.872095 7.713773 8.746288 10 7 0 -0.112906 9.166538 15.935172 11 6 0 5.143584 7.457295 1.442844 12 6 0 4.873345 5.982120 2.900345 13 6 0 4.416470 7.530496 4.832820 14 6 0 2.918217 7.310360 5.142773 15 6 0 2.027426 8.104850 4.122494 16 6 0 1.181720 7.408883 3.255009 17 6 0 0.428623 8.117372 2.330703 18 6 0 0.439896 9.517045 2.294378 19 6 0 1.316960 10.173640 3.126847 20 6 0 2.113540 9.493645 4.001475 21 6 0 2.560053 7.828694 6.475070 22 6 0 2.197527 7.106826 7.599701 23 6 0 1.766993 5.492824 9.356381 24 6 0 1.636254 6.833719 9.731045 25 6 0 1.264162 7.312812 11.071117 26 6 0 1.118276 6.430944 12.150197 27 6 0 0.763833 6.902060 13.403300 28 6 0 0.550817 8.274010 13.594863 29 6 0 0.697200 9.165353 12.523101 30 6 0 1.051043 8.683615 11.274601 31 6 0 0.184855 8.763773 14.886538 32 1 0 5.334274 7.936154 0.491548 33 1 0 4.773786 5.061812 3.457602 34 1 0 1.139210 6.326181 3.238869 35 1 0 -0.278685 10.031460 1.657393 36 1 0 2.572362 8.905741 6.607909 37 1 0 1.615021 4.611443 9.964510 38 1 0 1.287225 5.366910 12.023657 39 1 0 0.653403 6.214855 14.234927 40 1 0 0.532275 10.226713 12.674540 41 1 0 1.166500 9.364301 10.438796 42 1 0 4.682254 8.574324 4.987982 43 1 0 4.995542 6.901389 5.513329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057271 0.000000 3 F 5.726714 5.441054 0.000000 4 O 2.804455 4.935044 4.254079 0.000000 5 H 2.790769 4.441521 4.602785 0.967083 0.000000 6 N 6.828568 5.658855 5.518037 4.192304 4.786752 7 N 6.500893 5.429204 3.505717 4.006263 4.667076 8 N 5.296827 5.485508 3.634846 2.858105 3.646736 9 N 2.603414 7.593901 4.833225 4.208389 4.238116 10 N 9.344350 14.545252 11.673629 11.720634 11.614916 11 C 7.259062 5.512687 4.744540 4.599191 5.195439 12 C 5.558831 5.617182 4.907187 3.033607 3.754392 13 C 4.257041 5.834602 2.955491 2.349454 3.201719 14 C 3.331171 4.910981 2.870342 1.410142 1.953932 15 C 4.548044 3.618492 2.368202 2.468402 2.539438 16 C 5.032804 2.344900 3.634440 2.785024 2.487971 17 C 6.323231 1.342735 4.100054 4.171257 3.820499 18 C 7.076236 2.375034 3.632985 5.065609 4.836100 19 C 6.732346 3.608403 2.368449 4.870005 4.838297 20 C 5.582227 4.085531 1.361570 3.770761 3.903458 21 C 2.811209 5.790216 2.938014 2.397216 2.679886 22 C 1.772331 6.629183 4.260841 2.873909 2.970437 23 C 1.689761 8.372874 6.680522 4.444944 4.363587 24 C 2.560097 8.496638 6.155526 4.904931 4.859109 25 C 3.991439 9.714048 7.162586 6.363153 6.293479 26 C 4.679577 10.803868 8.511817 7.310543 7.213915 27 C 6.057125 11.972719 9.529054 8.649305 8.543822 28 C 6.762045 12.162936 9.388787 9.138535 9.044915 29 C 6.314012 11.213325 8.189078 8.408019 8.337806 30 C 5.006538 9.960119 6.987766 7.025316 6.970274 31 C 8.185311 13.467996 10.632765 10.562257 10.461192 32 H 8.305278 5.812793 5.308197 5.617565 6.153500 33 H 4.996977 5.992430 5.523000 2.728426 3.442620 34 H 4.717247 2.556023 4.530414 2.427228 1.961450 35 H 8.062573 2.606514 4.539028 6.108823 5.815808 36 H 3.757535 6.079057 2.293311 3.379037 3.644152 37 H 2.421514 9.143481 7.746660 5.217489 5.092997 38 H 4.389647 10.855214 8.888937 7.154614 7.050351 39 H 6.743195 12.837616 10.552453 9.433142 9.315020 40 H 7.149224 11.557853 8.323562 9.038725 8.978241 41 H 4.960105 9.277160 6.051923 6.593958 6.566412 42 H 4.915593 6.246015 2.281818 3.302857 4.066606 43 H 3.897392 6.722772 3.864164 2.524934 3.467615 6 7 8 9 10 6 N 0.000000 7 N 2.257429 0.000000 8 N 2.187540 1.351729 0.000000 9 N 8.005868 6.926640 6.027767 0.000000 10 N 15.556270 14.344217 13.520695 7.598079 0.000000 11 C 1.358801 1.319477 2.084660 8.006792 15.510634 12 C 1.319738 2.204815 1.346324 6.795673 14.314675 13 C 3.592063 2.430117 1.439599 4.671473 12.101821 14 C 4.336743 3.387124 2.477133 3.773915 11.362613 15 C 4.463439 3.290236 2.937285 4.642902 12.051869 16 C 4.471372 3.869756 3.574410 5.542898 12.866699 17 C 5.164499 4.486401 4.557270 6.588340 13.655606 18 C 5.839178 4.678966 5.029818 6.850556 13.656489 19 C 5.776590 4.162589 4.553486 6.159321 12.927179 20 C 5.125820 3.428234 3.533069 5.073410 12.144018 21 C 5.763439 4.597505 3.766766 2.375905 9.921092 22 C 6.741969 5.838567 4.850571 1.337518 8.891602 23 C 8.465942 7.967163 6.810401 2.305619 7.765995 24 C 8.868898 8.013697 6.997283 1.341590 6.855129 25 C 10.289600 9.318397 8.358729 2.436223 5.384389 26 C 11.280877 10.476896 9.436018 3.714902 4.829629 27 C 12.598978 11.697753 10.703120 4.855397 3.508120 28 C 13.009712 11.886513 11.009986 5.056513 2.591173 29 C 12.167607 10.885065 10.108546 4.213286 3.506922 30 C 10.799989 9.566214 8.759851 2.829680 4.827930 31 C 14.412606 13.236427 12.391119 6.453832 1.162116 32 H 2.152953 2.100749 3.127489 8.954153 16.422275 33 H 2.151708 3.231547 2.132678 6.589606 14.014931 34 H 4.316936 4.249948 3.714253 5.726622 13.070253 35 H 6.683091 5.586856 6.046474 7.762085 14.304913 36 H 6.271175 4.753640 4.180581 2.546335 9.709609 37 H 9.185303 8.865105 7.655869 3.342844 7.706064 38 H 11.123263 10.530911 9.403100 4.073204 5.630052 39 H 13.393897 12.598669 11.555607 5.818688 3.491489 40 H 12.668154 11.234628 10.565012 4.851922 3.488832 41 H 10.209118 8.826585 8.126614 2.467121 5.646781 42 H 4.203967 2.496566 2.051227 4.770996 11.966004 43 H 3.982817 3.231102 2.077928 4.568141 11.825478 11 12 13 14 15 11 C 0.000000 12 C 2.091287 0.000000 13 C 3.467851 2.518067 0.000000 14 C 4.320107 3.258102 1.545733 0.000000 15 C 4.160564 3.754848 2.557729 1.570253 0.000000 16 C 4.356908 3.973604 3.601095 2.566862 1.397182 17 C 4.843021 4.963804 4.744253 3.841495 2.401424 18 C 5.205032 5.702487 5.118906 4.373201 2.802954 19 C 4.985724 5.501637 4.416278 3.850500 2.403324 20 C 4.458081 4.599981 3.138245 2.591680 1.396715 21 C 5.668851 4.641100 2.496435 1.473760 2.427873 22 C 6.834396 5.523486 3.571950 2.568524 3.621596 23 C 8.825225 7.181172 5.624450 4.731094 5.855261 24 C 9.021335 7.606736 5.675183 4.787782 5.764081 25 C 10.381446 9.030971 6.992908 6.154767 7.035144 26 C 11.484943 9.993085 8.101303 7.288152 8.250609 27 C 12.749235 11.315760 9.337548 8.546600 9.443343 28 C 13.016608 11.760515 9.605700 8.830120 9.588262 29 C 12.060675 10.962235 8.697479 7.927368 8.571136 30 C 10.719898 9.593551 7.358826 6.555264 7.241611 31 C 14.388495 13.167701 10.977467 10.223729 10.940470 32 H 1.081957 3.135763 4.455734 5.278526 4.914008 33 H 3.151878 1.080469 2.848386 3.367329 4.152668 34 H 4.532123 3.765201 3.838162 2.785377 2.175634 35 H 6.006111 6.669746 6.195373 5.456414 3.886734 36 H 5.948704 5.252439 2.905680 2.193509 2.667522 37 H 9.652379 7.899231 6.534770 5.677290 6.819320 38 H 11.454031 9.822095 8.135196 7.333737 8.394796 39 H 13.614065 12.096893 10.212306 9.433810 10.378888 40 H 12.453306 11.506361 9.156917 8.421719 8.937296 41 H 10.019033 9.055831 6.734397 5.944329 6.497929 42 H 3.745475 3.333806 1.088253 2.175636 2.831535 43 H 4.110937 2.772665 1.092792 2.149383 3.491770 16 17 18 19 20 16 C 0.000000 17 C 1.386886 0.000000 18 C 2.432583 1.400190 0.000000 19 C 2.771028 2.377230 1.375995 0.000000 20 C 2.402443 2.743091 2.390775 1.364516 0.000000 21 C 3.527724 4.669272 4.982347 4.272546 3.014981 22 C 4.472074 5.649120 6.086450 5.494285 4.318703 23 C 6.421882 7.618375 8.235741 7.805105 6.693407 24 C 6.517396 7.607312 7.995969 7.407594 6.334902 25 C 7.817133 8.817044 9.086759 8.443846 7.446967 26 C 8.949009 9.987098 10.349946 9.770778 8.761985 27 C 10.169528 11.144135 11.417146 10.798827 9.845422 28 C 10.395146 11.265911 11.369186 10.666532 9.796055 29 C 9.445500 10.249652 10.238001 9.470498 8.644762 30 C 8.121323 8.983393 9.039497 8.287146 7.394824 31 C 11.752529 12.574826 12.617248 11.897887 11.078680 32 H 5.015818 5.242208 5.450170 5.299996 5.011835 33 H 4.295663 5.430174 6.323353 6.179792 5.197485 34 H 1.083657 2.130274 3.400400 3.853191 3.400547 35 H 3.400452 2.148806 1.089373 2.173844 3.392154 36 H 3.926373 4.848879 4.850531 3.911700 2.711024 37 H 7.282227 8.483754 9.180238 8.819326 7.722837 38 H 9.003887 10.112151 10.611337 10.112308 9.059148 39 H 11.057279 12.057390 12.390591 11.811085 10.844630 40 H 9.853401 10.557226 10.404802 9.580030 8.846459 41 H 7.445178 8.236532 8.178192 7.358142 6.507896 42 H 4.076173 5.036200 5.112907 4.164953 2.901145 43 H 4.461256 5.697761 6.160943 5.471279 4.160702 21 22 23 24 25 21 C 0.000000 22 C 1.384671 0.000000 23 C 3.793045 2.424106 0.000000 24 C 3.527712 2.220865 1.398380 0.000000 25 C 4.803031 3.600601 2.550591 1.470977 0.000000 26 C 6.019925 4.725317 3.017666 2.506557 1.401210 27 C 7.217023 5.981569 4.401116 3.775082 2.420356 28 C 7.411261 6.325815 5.213330 4.264000 2.793216 29 C 6.468041 5.543319 4.965888 3.756849 2.421077 30 C 5.103283 4.159998 3.791214 2.479345 1.402115 31 C 8.790263 7.739142 6.617016 5.693046 4.222278 32 H 6.596240 7.813629 9.863094 10.012942 11.352604 33 H 4.654177 5.289251 6.634921 7.234629 8.680442 34 H 3.840487 4.554810 6.205848 6.530926 7.895135 35 H 6.010044 7.070795 9.168340 8.892491 9.919155 36 H 1.085278 2.088121 4.455415 3.863101 4.916201 37 H 4.839420 3.486914 1.081549 2.234607 2.940251 38 H 6.202201 4.840181 2.713004 2.743980 2.166657 39 H 8.152004 6.870674 5.055850 4.651230 3.404149 40 H 6.949518 6.185528 5.911380 4.625510 3.405502 41 H 4.473388 3.770898 4.064547 2.669348 2.148947 42 H 2.696504 3.892107 6.089114 5.899531 7.090789 43 H 2.777850 3.496289 5.213122 5.392450 6.706822 26 27 28 29 30 26 C 0.000000 27 C 1.384863 0.000000 28 C 2.409556 1.401542 0.000000 29 C 2.791658 2.429339 1.401639 0.000000 30 C 2.417792 2.790660 2.408654 1.384207 0.000000 31 C 3.714960 2.449732 1.429063 2.451448 3.715211 32 H 12.488571 13.735778 13.953224 12.952669 11.626650 33 H 9.528824 10.880402 11.441842 10.753645 9.385188 34 H 8.911969 10.187649 10.553997 9.718706 8.374859 35 H 11.180974 12.200259 12.094622 10.943770 9.801815 36 H 6.241470 7.311829 7.300907 6.210726 4.913427 37 H 2.886966 4.218616 5.265586 5.303479 4.314742 38 H 1.084769 2.129328 3.385589 3.876306 3.408431 39 H 2.146834 1.084458 2.158779 3.411409 3.875103 40 H 3.876364 3.411455 2.158793 1.084720 2.147114 41 H 3.396440 3.874668 3.395373 2.145729 1.084082 42 H 8.282110 9.432288 9.551825 8.544472 7.260800 43 H 7.700814 8.953155 9.324744 8.528668 7.206085 31 32 33 34 35 31 C 0.000000 32 H 15.310689 0.000000 33 H 12.860147 4.168148 0.000000 34 H 11.938209 5.266721 3.854427 0.000000 35 H 13.297826 6.103673 7.312019 4.270901 0.000000 36 H 8.617194 6.780718 5.435669 4.478670 5.822656 37 H 6.596483 10.706239 7.247102 6.957081 10.098065 38 H 4.577115 12.488761 9.253459 8.838248 11.474735 39 H 2.672287 14.620324 11.595594 11.007347 13.176860 40 H 2.674665 13.294026 11.385015 10.228118 11.048679 41 H 4.594200 10.879231 8.958850 7.814721 8.924500 42 H 10.874001 4.588061 3.832516 4.546064 6.150365 43 H 10.698982 5.138459 2.767532 4.513904 7.244520 36 37 38 39 40 36 H 0.000000 37 H 5.533920 0.000000 38 H 6.595849 2.217717 0.000000 39 H 8.312320 4.661770 2.451622 0.000000 40 H 6.535360 6.328338 4.960976 4.306331 0.000000 41 H 4.106387 4.797476 4.301801 4.959122 2.478820 42 H 2.680606 7.062448 8.444789 10.358800 8.890213 43 H 3.329766 6.040264 7.647915 9.766871 9.069811 41 42 43 41 H 0.000000 42 H 6.534215 0.000000 43 H 6.707289 1.781250 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166367 0.0584057 0.0553351 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 2805.1374062706 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.042153 0.017292 -0.009820 Rot= 0.999999 -0.000238 -0.000093 0.001442 Ang= -0.17 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 3.11D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1711 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2027 744. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10232879 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0070 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 -0.000288472 0.001709553 0.002435608 2 9 -0.001478526 -0.001049310 -0.001133497 3 9 0.001788641 0.001818947 0.002865326 4 8 0.000004797 0.002254729 0.001213045 5 1 0.000647610 -0.000010628 0.000207698 6 7 0.000499268 -0.001097102 -0.001132594 7 7 0.000190287 0.001554815 0.001105044 8 7 0.000229539 0.000345730 -0.002837634 9 7 -0.000702876 -0.001269690 0.002689151 10 7 -0.000007838 -0.000145047 0.000082276 11 6 -0.000703779 -0.001625146 0.002287336 12 6 0.000007701 0.000732840 0.000166107 13 6 0.000946434 0.000228643 0.001345410 14 6 -0.001515292 -0.002336530 -0.002976846 15 6 0.002777660 0.000227344 0.002811226 16 6 -0.000346030 -0.000309378 -0.000549450 17 6 0.001170438 0.003022501 0.000756271 18 6 -0.000465947 -0.006123644 0.000025224 19 6 0.001724326 0.008970087 0.000847816 20 6 -0.005229159 -0.006907759 -0.003454351 21 6 -0.000134561 0.000047644 0.000795426 22 6 0.000472662 -0.001171289 -0.003045993 23 6 0.000317202 -0.002575490 -0.003391034 24 6 0.000293446 0.004291278 0.000204469 25 6 -0.000136862 -0.000087255 0.000372821 26 6 0.000168130 -0.000247436 -0.000659655 27 6 -0.000197505 0.000544617 0.000625006 28 6 0.000172840 -0.000780984 -0.000385232 29 6 -0.000173781 0.000340582 0.000477745 30 6 0.000266574 -0.000666045 -0.000557472 31 6 -0.000046309 0.000454066 0.000081011 32 1 -0.000105822 -0.000056754 0.000218523 33 1 0.000012706 0.000005025 -0.000216065 34 1 -0.000532760 0.000193056 -0.000250215 35 1 -0.000072202 -0.000046607 -0.000296390 36 1 0.000324015 0.000396212 -0.000397596 37 1 0.000047968 -0.000028825 0.000111241 38 1 -0.000062783 0.000095212 0.000073398 39 1 0.000007496 0.000038297 -0.000051716 40 1 0.000021876 -0.000110621 -0.000023767 41 1 -0.000033281 0.000091534 0.000022263 42 1 0.000020955 -0.000534301 -0.000179562 43 1 0.000121214 -0.000182871 -0.000280372 ------------------------------------------------------------------- Cartesian Forces: Max 0.008970087 RMS 0.001709799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005214234 RMS 0.000854369 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-9.23D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4752D-01 Trust test= 1.11D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00345 0.01120 0.01147 0.01196 Eigenvalues --- 0.01339 0.01540 0.01553 0.01601 0.01692 Eigenvalues --- 0.01700 0.01719 0.01795 0.01833 0.01946 Eigenvalues --- 0.02008 0.02058 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02163 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02226 0.02248 0.02257 Eigenvalues --- 0.02260 0.02320 0.02416 0.02465 0.02479 Eigenvalues --- 0.02529 0.02572 0.04331 0.05499 0.05618 Eigenvalues --- 0.06557 0.07668 0.09380 0.12309 0.12844 Eigenvalues --- 0.15978 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16502 0.17181 0.18255 0.22002 0.22020 Eigenvalues --- 0.22106 0.22971 0.23468 0.23545 0.23671 Eigenvalues --- 0.23835 0.24072 0.24527 0.24953 0.24969 Eigenvalues --- 0.24970 0.24978 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25989 0.27653 0.27805 0.28855 Eigenvalues --- 0.34274 0.34378 0.34947 0.34965 0.35283 Eigenvalues --- 0.35304 0.35364 0.35379 0.35415 0.35444 Eigenvalues --- 0.35525 0.35606 0.35791 0.35803 0.35879 Eigenvalues --- 0.39871 0.41022 0.41696 0.42453 0.42535 Eigenvalues --- 0.42952 0.44080 0.44374 0.45497 0.45574 Eigenvalues --- 0.46552 0.46699 0.46783 0.47028 0.47550 Eigenvalues --- 0.48329 0.48799 0.51702 0.52017 0.52672 Eigenvalues --- 0.53567 0.54067 0.54185 0.55869 0.57315 Eigenvalues --- 0.59600 0.63194 1.26756 RFO step: Lambda=-2.47501276D-03 EMin= 2.29729385D-03 Quartic linear search produced a step of 0.16555. Iteration 1 RMS(Cart)= 0.10501996 RMS(Int)= 0.00609448 Iteration 2 RMS(Cart)= 0.01099026 RMS(Int)= 0.00011749 Iteration 3 RMS(Cart)= 0.00010706 RMS(Int)= 0.00010433 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34922 -0.00131 -0.00111 -0.01441 -0.01552 3.33370 R2 3.19319 -0.00232 -0.00280 -0.03014 -0.03295 3.16023 R3 2.53740 0.00212 0.00135 0.01519 0.01654 2.55395 R4 2.57299 0.00366 0.00164 0.02134 0.02297 2.59597 R5 1.82752 -0.00064 -0.00079 -0.00769 -0.00847 1.81905 R6 2.66478 -0.00242 -0.00044 -0.01029 -0.01073 2.65405 R7 2.56776 -0.00015 0.00012 0.00061 0.00072 2.56848 R8 2.49394 -0.00066 0.00123 0.00844 0.00967 2.50361 R9 2.55440 -0.00147 0.00036 -0.00053 -0.00017 2.55422 R10 2.49345 0.00022 0.00014 0.00154 0.00168 2.49513 R11 2.54418 0.00004 -0.00096 -0.00754 -0.00850 2.53569 R12 2.72045 0.00045 0.00066 0.00659 0.00725 2.72770 R13 2.52754 0.00192 0.00043 0.00760 0.00804 2.53559 R14 2.53524 -0.00163 -0.00100 -0.01145 -0.01244 2.52280 R15 2.19608 0.00003 0.00016 0.00126 0.00142 2.19750 R16 2.04460 -0.00024 0.00007 -0.00028 -0.00021 2.04440 R17 2.04179 -0.00012 -0.00015 -0.00159 -0.00174 2.04005 R18 2.92101 0.00100 0.00010 0.00522 0.00532 2.92633 R19 2.05650 -0.00053 -0.00021 -0.00355 -0.00376 2.05274 R20 2.06508 -0.00000 -0.00053 -0.00418 -0.00471 2.06036 R21 2.96735 -0.00078 0.00016 -0.00241 -0.00225 2.96510 R22 2.78500 -0.00024 -0.00004 -0.00114 -0.00118 2.78383 R23 2.64029 0.00062 -0.00032 -0.00110 -0.00155 2.63874 R24 2.63941 -0.00068 0.00037 0.00121 0.00169 2.64110 R25 2.62084 -0.00021 -0.00018 -0.00223 -0.00263 2.61821 R26 2.04781 -0.00017 -0.00008 -0.00124 -0.00133 2.04649 R27 2.64597 -0.00174 0.00024 -0.00294 -0.00280 2.64318 R28 2.60025 0.00340 0.00204 0.02451 0.02667 2.62692 R29 2.05862 0.00020 0.00017 0.00202 0.00219 2.06080 R30 2.57856 0.00196 0.00081 0.01128 0.01232 2.59088 R31 2.61665 -0.00104 -0.00086 -0.00945 -0.01031 2.60634 R32 2.05088 0.00035 0.00012 0.00214 0.00226 2.05314 R33 2.64256 0.00240 0.00160 0.01892 0.02053 2.66308 R34 2.04383 0.00008 -0.00004 -0.00004 -0.00008 2.04375 R35 2.77974 -0.00010 -0.00005 -0.00071 -0.00076 2.77898 R36 2.64790 -0.00009 0.00021 0.00143 0.00164 2.64954 R37 2.64961 -0.00044 0.00035 0.00159 0.00195 2.65156 R38 2.61701 0.00052 -0.00014 0.00024 0.00010 2.61711 R39 2.04992 -0.00011 -0.00033 -0.00300 -0.00334 2.04658 R40 2.64853 -0.00043 0.00025 0.00081 0.00106 2.64959 R41 2.04933 -0.00006 -0.00022 -0.00196 -0.00218 2.04715 R42 2.64871 -0.00007 0.00024 0.00173 0.00197 2.65069 R43 2.70054 0.00027 -0.00028 -0.00142 -0.00171 2.69883 R44 2.61577 0.00038 -0.00031 -0.00146 -0.00177 2.61400 R45 2.04982 -0.00012 -0.00017 -0.00178 -0.00195 2.04787 R46 2.04862 0.00004 -0.00019 -0.00137 -0.00156 2.04706 A1 1.55073 0.00071 -0.00031 0.00055 0.00021 1.55094 A2 1.90479 0.00022 0.00282 0.02362 0.02644 1.93122 A3 1.79158 -0.00164 0.00109 0.00028 0.00136 1.79294 A4 1.79055 -0.00179 0.00137 0.00140 0.00278 1.79333 A5 1.91303 0.00106 -0.00027 0.00280 0.00253 1.91555 A6 2.11226 -0.00021 0.00113 0.00812 0.00924 2.12150 A7 2.25685 -0.00084 -0.00084 -0.01049 -0.01135 2.24551 A8 1.95448 0.00026 -0.00106 -0.00651 -0.00753 1.94695 A9 2.00504 0.00198 -0.00173 -0.00283 -0.00457 2.00047 A10 2.15359 -0.00093 0.00090 0.00207 0.00297 2.15656 A11 2.12454 -0.00105 0.00084 0.00073 0.00156 2.12610 A12 1.92455 0.00039 -0.00045 -0.00162 -0.00208 1.92247 A13 2.21851 -0.00038 0.00081 0.00397 0.00478 2.22329 A14 2.14012 -0.00001 -0.00036 -0.00236 -0.00273 2.13739 A15 1.95653 0.00001 -0.00132 -0.01060 -0.01193 1.94461 A16 1.87911 -0.00003 0.00085 0.00721 0.00810 1.88721 A17 1.91143 -0.00029 -0.00017 -0.00641 -0.00659 1.90484 A18 1.92276 0.00018 0.00054 0.00772 0.00826 1.93102 A19 1.88259 0.00010 0.00046 0.00370 0.00407 1.88667 A20 1.91132 0.00003 -0.00036 -0.00170 -0.00207 1.90925 A21 1.83588 -0.00086 0.00008 -0.00277 -0.00279 1.83310 A22 1.94987 0.00074 0.00128 0.02032 0.02157 1.97143 A23 1.96235 0.00028 0.00166 0.01000 0.01163 1.97398 A24 1.92572 0.00134 -0.00030 0.01027 0.00964 1.93536 A25 1.94631 -0.00004 -0.00237 -0.02276 -0.02513 1.92118 A26 1.84582 -0.00135 -0.00035 -0.01449 -0.01493 1.83089 A27 2.08836 0.00131 -0.00044 0.00361 0.00301 2.09137 A28 2.12283 -0.00027 0.00117 0.00847 0.00946 2.13229 A29 2.07011 -0.00102 -0.00071 -0.01017 -0.01104 2.05907 A30 2.08061 -0.00038 -0.00106 -0.01164 -0.01312 2.06749 A31 2.13019 0.00076 0.00009 0.00646 0.00660 2.13680 A32 2.07051 -0.00038 0.00119 0.00643 0.00769 2.07819 A33 2.06669 -0.00035 -0.00082 -0.00801 -0.00877 2.05792 A34 2.09355 -0.00042 0.00035 0.00083 0.00124 2.09479 A35 2.12184 0.00076 0.00068 0.00800 0.00829 2.13014 A36 2.05606 0.00221 0.00269 0.03333 0.03602 2.09207 A37 2.07361 -0.00126 -0.00140 -0.01882 -0.02035 2.05326 A38 2.15182 -0.00094 -0.00104 -0.01353 -0.01469 2.13712 A39 2.12010 -0.00521 -0.00588 -0.07044 -0.07572 2.04438 A40 2.06488 -0.00195 -0.00183 -0.02385 -0.02618 2.03870 A41 2.10558 -0.00171 -0.00246 -0.02763 -0.03059 2.07499 A42 2.11187 0.00369 0.00433 0.05322 0.05761 2.16949 A43 2.23256 -0.00065 0.00020 -0.00208 -0.00191 2.23065 A44 2.04535 -0.00020 -0.00024 -0.00412 -0.00440 2.04095 A45 2.00527 0.00085 0.00006 0.00625 0.00627 2.01154 A46 1.97112 -0.00046 0.00102 0.00601 0.00701 1.97813 A47 2.18894 -0.00040 0.00004 -0.00175 -0.00174 2.18720 A48 2.12162 0.00086 -0.00115 -0.00488 -0.00605 2.11557 A49 1.94861 0.00016 0.00067 0.00575 0.00639 1.95501 A50 2.09792 -0.00002 -0.00082 -0.00607 -0.00689 2.09103 A51 2.23653 -0.00014 0.00014 0.00046 0.00059 2.23713 A52 1.99974 -0.00066 -0.00032 -0.00572 -0.00603 1.99371 A53 2.09384 0.00082 0.00077 0.00997 0.01072 2.10456 A54 2.18958 -0.00016 -0.00044 -0.00425 -0.00470 2.18488 A55 2.12108 0.00012 -0.00092 -0.00666 -0.00758 2.11350 A56 2.08184 -0.00021 0.00022 0.00069 0.00091 2.08274 A57 2.08027 0.00009 0.00070 0.00597 0.00667 2.08694 A58 2.10526 -0.00007 -0.00046 -0.00391 -0.00437 2.10089 A59 2.10747 0.00011 0.00068 0.00603 0.00671 2.11418 A60 2.07043 -0.00004 -0.00022 -0.00210 -0.00232 2.06810 A61 2.08930 -0.00005 -0.00045 -0.00378 -0.00423 2.08507 A62 2.09947 0.00002 -0.00048 -0.00364 -0.00412 2.09534 A63 2.09441 0.00003 0.00093 0.00743 0.00836 2.10277 A64 2.09684 0.00009 0.00107 0.00889 0.00997 2.10681 A65 2.09202 0.00008 -0.00040 -0.00274 -0.00314 2.08888 A66 2.09432 -0.00018 -0.00067 -0.00615 -0.00683 2.08750 A67 2.08870 -0.00004 -0.00078 -0.00639 -0.00717 2.08153 A68 2.09393 0.00003 0.00095 0.00765 0.00861 2.10254 A69 2.10055 0.00001 -0.00017 -0.00126 -0.00144 2.09911 A70 2.10599 -0.00002 -0.00008 -0.00078 -0.00086 2.10513 A71 2.07806 0.00010 0.00087 0.00755 0.00842 2.08648 A72 2.09913 -0.00009 -0.00078 -0.00677 -0.00756 2.09158 A73 3.14574 -0.00036 0.00096 -0.01666 -0.01570 3.13005 A74 3.14157 -0.00002 0.00005 -0.00066 -0.00061 3.14096 D1 -0.01131 0.00021 -0.00136 0.00506 0.00372 -0.00759 D2 3.07188 0.00021 -0.00305 -0.00706 -0.01016 3.06172 D3 0.00629 -0.00023 0.00179 -0.00389 -0.00211 0.00418 D4 3.13253 -0.00001 0.00105 0.00526 0.00628 3.13880 D5 -2.89737 -0.00076 0.00098 -0.01129 -0.01031 -2.90768 D6 -0.80787 0.00073 0.00135 0.01034 0.01156 -0.79630 D7 1.26439 -0.00030 0.00288 0.01264 0.01565 1.28005 D8 0.00016 0.00015 -0.00053 0.00322 0.00271 0.00287 D9 3.13502 0.00004 -0.00042 -0.00147 -0.00189 3.13313 D10 -0.00480 -0.00006 0.00032 -0.00010 0.00021 -0.00458 D11 3.13897 -0.00004 0.00099 0.00528 0.00627 -3.13794 D12 -0.00714 0.00012 -0.00027 0.00448 0.00424 -0.00290 D13 -3.10400 0.00006 -0.00078 -0.00467 -0.00553 -3.10954 D14 0.00434 -0.00017 0.00050 -0.00485 -0.00437 -0.00003 D15 -3.13063 -0.00006 0.00039 -0.00025 0.00013 -3.13050 D16 0.00787 -0.00002 -0.00005 -0.00287 -0.00292 0.00495 D17 -3.13578 -0.00004 -0.00069 -0.00795 -0.00861 3.13879 D18 3.09992 0.00007 0.00059 0.00794 0.00848 3.10840 D19 -0.04373 0.00005 -0.00005 0.00286 0.00278 -0.04095 D20 1.78123 0.00018 0.00045 0.01142 0.01183 1.79307 D21 -0.33619 -0.00003 0.00003 0.00356 0.00359 -0.33261 D22 -2.41307 0.00011 0.00006 0.00499 0.00508 -2.40799 D23 -1.30590 0.00005 -0.00021 -0.00026 -0.00050 -1.30639 D24 2.85986 -0.00017 -0.00062 -0.00812 -0.00874 2.85112 D25 0.78298 -0.00002 -0.00059 -0.00669 -0.00724 0.77574 D26 0.01324 -0.00011 0.00050 -0.00484 -0.00435 0.00889 D27 -3.07249 -0.00007 0.00209 0.00665 0.00875 -3.06374 D28 -0.00850 -0.00007 0.00092 0.00189 0.00280 -0.00570 D29 3.14077 0.00003 0.00008 0.00311 0.00317 -3.13924 D30 1.14537 0.00029 -0.00076 -0.00410 -0.00492 1.14045 D31 -0.96009 -0.00080 -0.00217 -0.03221 -0.03439 -0.99448 D32 -3.00597 0.00005 -0.00004 -0.00664 -0.00661 -3.01258 D33 -3.04569 0.00038 -0.00019 0.00329 0.00302 -3.04266 D34 1.13203 -0.00071 -0.00160 -0.02481 -0.02644 1.10559 D35 -0.91385 0.00015 0.00053 0.00075 0.00134 -0.91251 D36 -0.96029 0.00058 -0.00004 0.00793 0.00784 -0.95246 D37 -3.06576 -0.00051 -0.00145 -0.02018 -0.02163 -3.08739 D38 1.17155 0.00035 0.00068 0.00539 0.00615 1.17770 D39 -0.00573 -0.00073 0.01042 -0.16338 -0.15301 -0.15874 D40 -3.08037 -0.00112 0.01005 -0.19668 -0.18683 3.01599 D41 2.03003 -0.00049 0.01111 -0.14784 -0.13654 1.89349 D42 -1.04460 -0.00088 0.01074 -0.18114 -0.17037 -1.21497 D43 -2.14604 -0.00062 0.00787 -0.17818 -0.17021 -2.31625 D44 1.06251 -0.00101 0.00750 -0.21148 -0.20404 0.85847 D45 0.11623 -0.00056 0.00125 -0.01449 -0.01329 0.10294 D46 -3.02018 -0.00052 -0.00125 -0.02778 -0.02905 -3.04923 D47 -1.94095 0.00037 0.00163 -0.00224 -0.00043 -1.94138 D48 1.20582 0.00042 -0.00087 -0.01553 -0.01619 1.18963 D49 2.24856 -0.00039 0.00356 0.00688 0.01026 2.25883 D50 -0.88785 -0.00034 0.00106 -0.00641 -0.00550 -0.89335 D51 -3.10847 0.00004 -0.00138 -0.01454 -0.01600 -3.12447 D52 -0.03366 0.00000 0.00209 0.00795 0.00997 -0.02368 D53 -0.03181 0.00044 -0.00094 0.01846 0.01718 -0.01463 D54 3.04300 0.00041 0.00252 0.04095 0.04315 3.08615 D55 0.06373 -0.00067 -0.00050 -0.03209 -0.03275 0.03099 D56 -3.12176 0.00014 0.00056 0.01243 0.01279 -3.10897 D57 -3.01158 -0.00114 -0.00087 -0.06556 -0.06648 -3.07806 D58 0.08611 -0.00033 0.00018 -0.02104 -0.02094 0.06517 D59 3.13028 0.00007 -0.00244 -0.01655 -0.01907 3.11122 D60 -0.06185 -0.00004 0.00134 0.00234 0.00345 -0.05840 D61 0.05318 0.00006 -0.00573 -0.03830 -0.04415 0.00903 D62 -3.13896 -0.00005 -0.00195 -0.01940 -0.02163 3.12260 D63 -3.09184 -0.00029 0.00334 0.00389 0.00709 -3.08475 D64 0.11027 -0.00019 -0.00039 -0.01313 -0.01356 0.09670 D65 0.10106 -0.00018 -0.00045 -0.01504 -0.01562 0.08544 D66 -2.98002 -0.00007 -0.00418 -0.03206 -0.03627 -3.01629 D67 -0.04641 0.00022 -0.00048 0.01125 0.01077 -0.03564 D68 3.03174 0.00011 0.00343 0.02901 0.03236 3.06410 D69 3.05009 0.00082 0.00173 0.05241 0.05394 3.10403 D70 -0.04658 -0.00000 0.00063 0.00669 0.00735 -0.03923 D71 0.08464 0.00002 0.00053 0.00458 0.00506 0.08970 D72 -3.12009 -0.00002 -0.00124 -0.00817 -0.00942 -3.12951 D73 -3.06203 -0.00003 0.00298 0.01759 0.02058 -3.04146 D74 0.01643 -0.00007 0.00121 0.00484 0.00609 0.02252 D75 -0.00027 0.00023 -0.00196 0.00213 0.00016 -0.00012 D76 3.13315 0.00013 -0.00105 0.00090 -0.00016 3.13299 D77 -3.12499 -0.00001 -0.00114 -0.00787 -0.00903 -3.13402 D78 0.00843 -0.00011 -0.00023 -0.00910 -0.00934 -0.00091 D79 -3.04842 -0.00011 -0.00007 -0.00834 -0.00841 -3.05682 D80 0.09254 -0.00010 -0.00003 -0.00770 -0.00773 0.08481 D81 0.10175 0.00001 -0.00102 -0.00698 -0.00800 0.09376 D82 -3.04048 0.00001 -0.00098 -0.00633 -0.00732 -3.04779 D83 -3.13859 -0.00000 -0.00012 -0.00102 -0.00114 -3.13973 D84 0.01064 -0.00001 -0.00040 -0.00349 -0.00390 0.00674 D85 0.00364 -0.00001 -0.00015 -0.00167 -0.00182 0.00182 D86 -3.13032 -0.00002 -0.00044 -0.00414 -0.00458 -3.13490 D87 3.13923 -0.00000 0.00020 0.00130 0.00149 3.14072 D88 -0.00160 0.00001 0.00023 0.00190 0.00213 0.00053 D89 -0.00298 0.00001 0.00023 0.00193 0.00216 -0.00083 D90 3.13937 0.00001 0.00026 0.00252 0.00279 -3.14102 D91 -0.00161 0.00001 -0.00002 0.00021 0.00019 -0.00142 D92 -3.14049 0.00000 -0.00011 -0.00069 -0.00079 -3.14128 D93 3.13250 0.00002 0.00026 0.00267 0.00292 3.13542 D94 -0.00638 0.00001 0.00018 0.00177 0.00194 -0.00444 D95 -0.00110 0.00000 0.00012 0.00102 0.00114 0.00004 D96 3.14151 0.00000 -0.00000 0.00013 0.00013 -3.14154 D97 3.13779 0.00001 0.00020 0.00190 0.00210 3.13989 D98 -0.00278 0.00001 0.00008 0.00101 0.00109 -0.00169 D99 0.00174 -0.00001 -0.00005 -0.00076 -0.00080 0.00094 D100 -3.14094 -0.00000 -0.00010 -0.00089 -0.00099 3.14126 D101 -3.14087 -0.00001 0.00008 0.00013 0.00021 -3.14066 D102 -0.00036 -0.00000 0.00002 -0.00001 0.00002 -0.00034 D103 0.00032 0.00000 -0.00013 -0.00073 -0.00086 -0.00053 D104 3.14114 -0.00000 -0.00017 -0.00132 -0.00149 3.13965 D105 -3.14018 -0.00000 -0.00008 -0.00060 -0.00067 -3.14086 D106 0.00063 -0.00001 -0.00011 -0.00119 -0.00130 -0.00067 Item Value Threshold Converged? Maximum Force 0.005214 0.000002 NO RMS Force 0.000854 0.000001 NO Maximum Displacement 0.701784 0.000006 NO RMS Displacement 0.110403 0.000004 NO Predicted change in Energy=-1.545710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173333 5.352714 7.723898 2 9 0 -0.123035 7.503694 1.248926 3 9 0 2.678448 10.133180 5.092579 4 8 0 2.703391 5.897123 5.024148 5 1 0 1.766837 5.679492 4.978343 6 7 0 5.152089 6.039085 1.658414 7 7 0 4.918301 8.103583 2.535399 8 7 0 4.731870 7.161856 3.486880 9 7 0 1.861352 7.737480 8.725635 10 7 0 -0.047074 9.145290 15.946356 11 6 0 5.167296 7.383211 1.457238 12 6 0 4.870500 5.940297 2.949222 13 6 0 4.389835 7.516305 4.843671 14 6 0 2.884740 7.286100 5.125973 15 6 0 1.996173 8.094856 4.116854 16 6 0 1.288261 7.420538 3.119868 17 6 0 0.528844 8.164394 2.231297 18 6 0 0.398353 9.552161 2.347318 19 6 0 1.122959 10.237028 3.315977 20 6 0 1.912472 9.489535 4.151236 21 6 0 2.531846 7.819308 6.453109 22 6 0 2.171667 7.110983 7.580399 23 6 0 1.765132 5.517308 9.337262 24 6 0 1.636001 6.869046 9.714212 25 6 0 1.276421 7.343074 11.059051 26 6 0 1.136098 6.447790 12.128908 27 6 0 0.794800 6.910333 13.388891 28 6 0 0.591816 8.283309 13.587966 29 6 0 0.730772 9.189364 12.526234 30 6 0 1.070872 8.714603 11.272291 31 6 0 0.239774 8.765396 14.885386 32 1 0 5.375587 7.842379 0.500068 33 1 0 4.765583 5.036295 3.529909 34 1 0 1.341680 6.346104 2.995255 35 1 0 -0.309671 10.050949 1.684619 36 1 0 2.563899 8.898517 6.574379 37 1 0 1.627710 4.636499 9.949594 38 1 0 1.294855 5.384990 11.994182 39 1 0 0.688028 6.214064 14.211910 40 1 0 0.572654 10.249710 12.684491 41 1 0 1.178875 9.405870 10.445291 42 1 0 4.653118 8.558928 4.997249 43 1 0 4.962541 6.893260 5.531109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198978 0.000000 3 F 5.480131 5.434719 0.000000 4 O 2.804638 4.982174 4.236683 0.000000 5 H 2.794654 4.561565 4.547463 0.962598 0.000000 6 N 6.792215 5.489963 5.888463 4.164665 4.755120 7 N 6.482488 5.237361 3.959214 3.996019 4.666468 8 N 5.269860 5.356808 3.952667 2.842089 3.635008 9 N 2.605363 7.739097 4.427880 4.218643 4.276265 10 N 9.323233 14.789018 11.234272 11.722213 11.644713 11 C 7.235866 5.295802 5.193495 4.582808 5.183046 12 C 5.515205 5.501873 5.194163 3.000590 3.717267 13 C 4.229624 5.769606 3.136692 2.344870 3.205018 14 C 3.315613 4.911777 2.854739 1.404462 1.962827 15 C 4.534479 3.614626 2.360573 2.480599 2.574634 16 C 5.124094 2.345015 3.630790 2.819515 2.591178 17 C 6.385809 1.351490 4.084587 4.203473 3.905589 18 C 7.049363 2.382127 3.615643 5.083101 4.877766 19 C 6.662550 3.646412 2.363608 4.924468 4.893789 20 C 5.472226 4.063281 1.373727 3.780602 3.901505 21 C 2.797771 5.850771 2.688222 2.401282 2.709056 22 C 1.764116 6.745920 3.947119 2.879341 2.997290 23 C 1.672323 8.540028 6.337015 4.430298 4.361935 24 C 2.559168 8.669375 5.753326 4.907205 4.884733 25 C 3.986130 9.910744 6.734179 6.367659 6.323213 26 C 4.656089 11.003380 8.091407 7.296387 7.219328 27 C 6.034789 12.189063 9.097454 8.639343 8.555533 28 C 6.743656 12.384294 8.941346 9.137375 9.071171 29 C 6.313739 11.434516 7.742316 8.426825 8.388283 30 C 5.010870 10.166591 6.541063 7.045751 7.022111 31 C 8.165291 13.699510 10.184157 10.561270 10.488290 32 H 8.284719 5.559706 5.797713 5.602852 6.144599 33 H 4.940589 5.932076 5.725059 2.688198 3.391776 34 H 4.902911 2.556378 4.530746 2.484400 2.134893 35 H 8.044352 2.590978 4.533189 6.122520 5.854070 36 H 3.747887 6.125814 1.932161 3.380982 3.680320 37 H 2.400915 9.326711 7.410003 5.196757 5.081390 38 H 4.359827 11.043543 8.490687 7.129350 7.037862 39 H 6.711360 13.052200 10.123410 9.411541 9.311732 40 H 7.151939 11.781202 7.879408 9.064541 9.038676 41 H 4.982269 9.480843 5.606178 6.635078 6.642222 42 H 4.885055 6.162393 2.527188 3.299601 4.077024 43 H 3.867983 6.676287 3.988292 2.520527 3.462847 6 7 8 9 10 6 N 0.000000 7 N 2.255197 0.000000 8 N 2.186432 1.351638 0.000000 9 N 7.978665 6.913609 6.001313 0.000000 10 N 15.518540 14.338545 13.491140 7.600187 0.000000 11 C 1.359183 1.320365 2.087592 7.992769 15.499326 12 C 1.324854 2.203030 1.341827 6.756609 14.261135 13 C 3.592919 2.439732 1.443434 4.638080 12.066871 14 C 4.326648 3.393336 2.472641 3.769433 11.363661 15 C 4.497769 3.322636 2.958276 4.624582 12.050535 16 C 4.355849 3.739699 3.472759 5.643891 13.010637 17 C 5.120501 4.400399 4.499667 6.643362 13.762146 18 C 5.950991 4.750124 5.078536 6.790902 13.612412 19 C 6.050135 4.423292 4.744484 6.004778 12.731352 20 C 5.349288 3.683314 3.715975 4.898718 11.961738 21 C 5.746648 4.596133 3.751115 2.370787 9.926268 22 C 6.715786 5.829347 4.828470 1.341774 8.891032 23 C 8.408831 7.930740 6.762621 2.304888 7.754126 24 C 8.828794 7.989552 6.960590 1.335008 6.844972 25 C 10.251496 9.300233 8.325308 2.437732 5.374511 26 C 11.221696 10.444239 9.387444 3.711006 4.821754 27 C 12.543888 11.671564 10.658968 4.854654 3.499201 28 C 12.967145 11.870553 10.974044 5.054891 2.590983 29 C 12.148325 10.887199 10.091060 4.222645 3.507737 30 C 10.781528 9.566052 8.742228 2.839910 4.825161 31 C 14.370678 13.223041 12.356221 6.452028 1.162866 32 H 2.154898 2.102357 3.130260 8.945434 16.422260 33 H 2.158117 3.228100 2.126264 6.536552 13.936056 34 H 4.049767 4.011535 3.521439 5.919733 13.322728 35 H 6.776913 5.643381 6.083760 7.722783 14.292876 36 H 6.248343 4.742203 4.153160 2.543517 9.732010 37 H 9.117684 8.821505 7.601310 3.341968 7.687344 38 H 11.051434 10.487549 9.345828 4.066759 5.617856 39 H 13.324740 12.562102 11.501184 5.813493 3.484360 40 H 12.659974 11.246981 10.556039 4.862570 3.499081 41 H 10.214249 8.845658 8.128891 2.491289 5.642035 42 H 4.212647 2.517611 2.058938 4.729651 11.929735 43 H 3.970303 3.231272 2.074662 4.531565 11.774772 11 12 13 14 15 11 C 0.000000 12 C 2.096689 0.000000 13 C 3.477080 2.510731 0.000000 14 C 4.321934 3.239239 1.548548 0.000000 15 C 4.199526 3.777200 2.567607 1.569064 0.000000 16 C 4.220503 3.879777 3.549709 2.567349 1.396361 17 C 4.767038 4.930720 4.706567 3.834162 2.390233 18 C 5.314076 5.779960 5.129173 4.363265 2.794284 19 C 5.287329 5.713184 4.517595 3.884319 2.448021 20 C 4.721028 4.774082 3.241980 2.598181 1.397611 21 C 5.665201 4.612722 2.476737 1.473137 2.412667 22 C 6.822096 5.486529 3.546017 2.561902 3.604851 23 C 8.783569 7.115425 5.574712 4.702882 5.826645 24 C 8.995112 7.555769 5.632471 4.773387 5.741320 25 C 10.360277 8.980786 6.953727 6.147467 7.019781 26 C 11.445965 9.923201 8.050044 7.266471 8.224693 27 C 12.716394 11.248954 9.290440 8.531404 9.424281 28 C 12.996144 11.703833 9.564306 8.823676 9.576519 29 C 12.060995 10.927622 8.672349 7.938882 8.574198 30 C 10.718608 9.560722 7.333389 6.565665 7.241585 31 C 14.370319 13.110942 10.937060 10.219114 10.931416 32 H 1.081847 3.141876 4.465973 5.283253 4.956341 33 H 3.156795 1.079549 2.831537 3.338654 4.167605 34 H 4.251638 3.552375 3.751967 2.793669 2.178182 35 H 6.096367 6.732818 6.203981 5.448997 3.880590 36 H 5.937925 5.216630 2.870523 2.191051 2.647190 37 H 9.601729 7.824371 6.480206 5.645159 6.790939 38 H 11.402450 9.741914 8.077822 7.301660 8.359876 39 H 13.568802 12.017327 10.156924 9.408987 10.351753 40 H 12.465101 11.481200 9.138973 8.441558 8.948419 41 H 10.039111 9.045957 6.727472 5.974826 6.514281 42 H 3.765417 3.331500 1.086263 2.182618 2.837220 43 H 4.108333 2.753678 1.090297 2.153071 3.499042 16 17 18 19 20 16 C 0.000000 17 C 1.385494 0.000000 18 C 2.435690 1.398708 0.000000 19 C 2.828145 2.413569 1.390107 0.000000 20 C 2.394600 2.712303 2.355970 1.371033 0.000000 21 C 3.579946 4.685594 4.940859 4.203799 2.910653 22 C 4.557693 5.693982 6.040623 5.390477 4.181370 23 C 6.519638 7.683112 8.185807 7.677500 6.534154 24 C 6.626496 7.674487 7.937380 7.248719 6.155494 25 C 7.939570 8.897341 9.030247 8.267631 7.261527 26 C 9.062682 10.063707 10.288872 9.593031 8.573111 27 C 10.293525 11.230997 11.360139 10.613114 9.655866 28 C 10.526657 11.357466 11.313690 10.469618 9.604738 29 C 9.587453 10.347805 10.190802 9.277944 8.463280 30 C 8.257352 9.073924 8.989378 8.100828 7.212367 31 C 11.888456 12.671651 12.563730 11.696023 10.887804 32 H 4.873144 5.156720 5.577503 5.634583 5.295027 33 H 4.236097 5.424146 6.392516 6.353117 5.325189 34 H 1.082954 2.133193 3.404187 3.910242 3.397536 35 H 3.395937 2.135662 1.090531 2.179078 3.367090 36 H 3.968037 4.852087 4.794255 3.805930 2.577845 37 H 7.383174 8.557199 9.136172 8.696297 7.566638 38 H 9.104776 10.179675 10.546611 9.943996 8.873587 39 H 11.173596 12.139366 12.328639 11.623027 10.651063 40 H 9.999916 10.659255 10.362147 9.384671 8.671183 41 H 7.590477 8.332677 8.136817 7.177818 6.337216 42 H 4.017805 4.981544 5.109958 4.254964 3.015446 43 H 4.426335 5.671174 6.167503 5.552476 4.236463 21 22 23 24 25 21 C 0.000000 22 C 1.379216 0.000000 23 C 3.769004 2.406582 0.000000 24 C 3.512881 2.213285 1.409242 0.000000 25 C 4.797666 3.599494 2.556720 1.470575 0.000000 26 C 6.003655 4.711811 3.009114 2.501622 1.402076 27 C 7.207540 5.972822 4.392922 3.769958 2.418135 28 C 7.408455 6.321483 5.205374 4.253990 2.783548 29 C 6.481031 5.554919 4.972267 3.756432 2.420567 30 C 5.114735 4.172938 3.801188 2.480536 1.403145 31 C 8.789310 7.735123 6.607456 5.682133 4.211707 32 H 6.597430 7.805839 9.825341 9.991613 11.337751 33 H 4.613007 5.238243 6.554344 7.169300 8.612982 34 H 3.942534 4.722019 6.409935 6.745701 8.125455 35 H 5.982719 7.039933 9.133545 8.853502 9.885760 36 H 1.086474 2.088348 4.438933 3.852051 4.918261 37 H 4.813849 3.468724 1.081508 2.244937 2.946158 38 H 6.177341 4.819682 2.701461 2.741726 2.170000 39 H 8.134830 6.854384 5.040616 4.642945 3.400203 40 H 6.969606 6.201629 5.917902 4.624083 3.403803 41 H 4.503913 3.802598 4.085626 2.679350 2.154378 42 H 2.677006 3.863523 6.035531 5.848799 7.044561 43 H 2.759698 3.469290 5.157856 5.344606 6.659427 26 27 28 29 30 26 C 0.000000 27 C 1.384914 0.000000 28 C 2.407120 1.402104 0.000000 29 C 2.799711 2.437674 1.402683 0.000000 30 C 2.424147 2.794924 2.403719 1.383271 0.000000 31 C 3.711181 2.447204 1.428159 2.446718 3.707797 32 H 12.455844 13.710363 13.941734 12.962150 11.633234 33 H 9.439717 10.792528 11.363448 10.698670 9.334094 34 H 9.136532 10.423296 10.794471 9.964783 8.613504 35 H 11.142539 12.168537 12.067597 10.925450 9.778300 36 H 6.236784 7.315747 7.311498 6.234543 4.932883 37 H 2.876086 4.206284 5.254527 5.307745 4.323255 38 H 1.083004 2.126485 3.381518 3.882593 3.414326 39 H 2.143430 1.083305 2.163408 3.419903 3.878224 40 H 3.883392 3.420082 2.164109 1.083688 2.144547 41 H 3.403914 3.878143 3.388390 2.139624 1.083256 42 H 8.227205 9.382118 9.506344 8.512806 7.227232 43 H 7.640096 8.894667 9.270838 8.491863 7.171022 31 32 33 34 35 31 C 0.000000 32 H 15.302480 0.000000 33 H 12.780297 4.174464 0.000000 34 H 12.183694 4.973650 3.704668 0.000000 35 H 13.274592 6.213139 7.369535 4.262698 0.000000 36 H 8.630882 6.776302 5.388225 4.562758 5.787508 37 H 6.583024 10.659164 7.156705 7.167105 10.068739 38 H 4.571586 12.442097 9.154859 9.050228 11.429469 39 H 2.676526 14.582154 11.494291 11.236460 13.139638 40 H 2.675432 13.316289 11.338726 10.474294 11.036991 41 H 4.583291 10.907078 8.931974 8.055539 8.909616 42 H 10.830305 4.610861 3.817679 4.457599 6.150521 43 H 10.644808 5.136419 2.737135 4.454275 7.250014 36 37 38 39 40 36 H 0.000000 37 H 5.516641 0.000000 38 H 6.582523 2.202583 0.000000 39 H 8.310057 4.641019 2.444160 0.000000 40 H 6.566905 6.332530 4.966246 4.316567 0.000000 41 H 4.142422 4.816022 4.310451 4.961448 2.468518 42 H 2.639602 7.004589 8.385039 10.301956 8.865812 43 H 3.295900 5.978050 7.582751 9.699952 9.039234 41 42 43 41 H 0.000000 42 H 6.516813 0.000000 43 H 6.691677 1.776288 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3209169 0.0588689 0.0553033 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 2807.2740056548 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.012689 0.012532 -0.006819 Rot= 0.999999 -0.000612 0.000145 -0.000847 Ang= -0.12 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3241. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2166 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2856 1375. Error on total polarization charges = 0.01007 SCF Done: E(RPBE1PBE) = -1753.10018153 A.U. after 15 cycles NFock= 15 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 0.000578374 -0.000555516 -0.002559856 2 9 -0.000261803 0.001918083 0.002489686 3 9 0.005300334 0.005712416 -0.003641275 4 8 0.003987850 0.000693655 0.000263629 5 1 -0.004754029 0.001189451 -0.001211265 6 7 -0.000435670 -0.002139245 0.001982872 7 7 -0.000764259 0.003551063 0.001548298 8 7 0.001104114 0.003779710 -0.000416979 9 7 -0.000554283 -0.002640271 0.001707926 10 7 0.000458195 -0.000129167 -0.001850624 11 6 -0.000954299 -0.003468778 0.005807787 12 6 0.002000584 -0.000383850 -0.006585602 13 6 -0.001186077 -0.000780944 -0.004588632 14 6 -0.002107356 0.004690576 -0.001177962 15 6 0.000892467 0.000371724 0.001797709 16 6 -0.000019542 -0.000790305 0.000493121 17 6 0.000065134 0.001783400 -0.002717557 18 6 0.001119382 -0.002066676 -0.001306539 19 6 -0.001911018 -0.002582480 -0.001261610 20 6 -0.001949401 -0.002833206 0.000178877 21 6 -0.000182946 -0.003296177 0.006347198 22 6 0.002012330 0.002475199 -0.004013807 23 6 -0.001312517 -0.000199420 0.003961715 24 6 -0.000219605 -0.000042389 0.000965005 25 6 0.000179357 -0.000826213 -0.000462015 26 6 -0.000333621 0.002644637 -0.000357443 27 6 0.000090825 0.001886163 -0.001299728 28 6 -0.000239696 0.000744408 0.000661341 29 6 0.000232861 -0.003006931 0.000390368 30 6 0.000396736 -0.001453794 -0.000588445 31 6 -0.000808301 -0.000067880 0.003468705 32 1 -0.000186304 -0.000097771 0.000217185 33 1 -0.000132721 -0.000877744 -0.000640050 34 1 0.000862678 -0.000644706 0.000165355 35 1 -0.000074859 0.000049028 -0.000091428 36 1 -0.001191950 -0.003409733 0.000681404 37 1 -0.000307880 0.000265770 0.000873327 38 1 0.000308774 -0.000804161 -0.000526585 39 1 -0.000250418 0.000324112 0.001043330 40 1 -0.000213432 0.000264965 0.000771969 41 1 0.000330379 -0.000322923 -0.001089142 42 1 -0.000311899 0.001973541 -0.000544600 43 1 0.000743514 -0.000897622 0.001114339 ------------------------------------------------------------------- Cartesian Forces: Max 0.006585602 RMS 0.002049240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013742479 RMS 0.002469753 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.15D-03 DEPred=-1.55D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 4.71D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00821 0.01130 0.01146 0.01197 Eigenvalues --- 0.01423 0.01537 0.01559 0.01597 0.01692 Eigenvalues --- 0.01713 0.01715 0.01797 0.01831 0.01958 Eigenvalues --- 0.02032 0.02074 0.02078 0.02084 0.02139 Eigenvalues --- 0.02146 0.02179 0.02180 0.02181 0.02204 Eigenvalues --- 0.02211 0.02215 0.02218 0.02255 0.02257 Eigenvalues --- 0.02299 0.02327 0.02448 0.02465 0.02525 Eigenvalues --- 0.02561 0.03300 0.04424 0.05493 0.06275 Eigenvalues --- 0.07024 0.07486 0.09253 0.10655 0.12746 Eigenvalues --- 0.15992 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16102 Eigenvalues --- 0.16335 0.16906 0.19500 0.22001 0.22033 Eigenvalues --- 0.22122 0.22976 0.23478 0.23549 0.23675 Eigenvalues --- 0.23821 0.24071 0.24594 0.24960 0.24983 Eigenvalues --- 0.24990 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25983 0.27379 0.27685 0.28284 0.31683 Eigenvalues --- 0.34339 0.34495 0.34952 0.34971 0.35303 Eigenvalues --- 0.35362 0.35366 0.35381 0.35441 0.35522 Eigenvalues --- 0.35605 0.35790 0.35800 0.35878 0.36691 Eigenvalues --- 0.39890 0.41030 0.41665 0.42428 0.42506 Eigenvalues --- 0.43037 0.44126 0.44430 0.45497 0.45663 Eigenvalues --- 0.46445 0.46710 0.46816 0.47006 0.47523 Eigenvalues --- 0.48336 0.48585 0.51656 0.51968 0.52595 Eigenvalues --- 0.53779 0.54110 0.54273 0.55787 0.57409 Eigenvalues --- 0.59655 0.63338 1.26791 RFO step: Lambda=-9.07643868D-04 EMin= 2.29943515D-03 Quartic linear search produced a step of -0.70263. Iteration 1 RMS(Cart)= 0.09135937 RMS(Int)= 0.00413516 Iteration 2 RMS(Cart)= 0.00686441 RMS(Int)= 0.00006518 Iteration 3 RMS(Cart)= 0.00003528 RMS(Int)= 0.00006264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33370 0.00172 0.01091 -0.00764 0.00327 3.33697 R2 3.16023 0.00457 0.02315 -0.01326 0.00990 3.17013 R3 2.55395 -0.00262 -0.01162 0.00752 -0.00411 2.54984 R4 2.59597 0.00314 -0.01614 0.01562 -0.00052 2.59545 R5 1.81905 0.00441 0.00595 -0.00147 0.00448 1.82353 R6 2.65405 -0.00169 0.00754 -0.00978 -0.00224 2.65181 R7 2.56848 -0.00062 -0.00051 -0.00047 -0.00097 2.56751 R8 2.50361 -0.00578 -0.00679 -0.00050 -0.00729 2.49632 R9 2.55422 -0.00296 0.00012 -0.00403 -0.00391 2.55031 R10 2.49513 -0.00023 -0.00118 0.00072 -0.00045 2.49468 R11 2.53569 0.00395 0.00597 -0.00055 0.00542 2.54110 R12 2.72770 -0.00174 -0.00509 0.00215 -0.00295 2.72475 R13 2.53559 0.00182 -0.00565 0.00671 0.00106 2.53665 R14 2.52280 0.00094 0.00874 -0.00626 0.00247 2.52527 R15 2.19750 -0.00184 -0.00100 0.00006 -0.00094 2.19656 R16 2.04440 -0.00027 0.00015 -0.00090 -0.00075 2.04364 R17 2.04005 0.00040 0.00122 -0.00054 0.00068 2.04073 R18 2.92633 0.00037 -0.00374 0.00546 0.00172 2.92805 R19 2.05274 0.00174 0.00264 -0.00118 0.00146 2.05420 R20 2.06036 0.00161 0.00331 -0.00020 0.00312 2.06348 R21 2.96510 0.00069 0.00158 -0.00273 -0.00115 2.96395 R22 2.78383 0.00463 0.00083 0.00286 0.00369 2.78751 R23 2.63874 0.00136 0.00109 0.00150 0.00268 2.64142 R24 2.64110 0.00263 -0.00119 0.00126 0.00003 2.64113 R25 2.61821 0.00052 0.00185 -0.00138 0.00058 2.61878 R26 2.04649 0.00067 0.00093 -0.00033 0.00061 2.04709 R27 2.64318 -0.00466 0.00197 -0.00779 -0.00580 2.63737 R28 2.62692 -0.00170 -0.01874 0.01407 -0.00476 2.62216 R29 2.06080 0.00013 -0.00154 0.00136 -0.00018 2.06062 R30 2.59088 0.00138 -0.00865 0.00868 -0.00008 2.59079 R31 2.60634 0.00154 0.00724 -0.00447 0.00277 2.60911 R32 2.05314 -0.00335 -0.00159 -0.00114 -0.00273 2.05041 R33 2.66308 -0.00115 -0.01442 0.01076 -0.00367 2.65941 R34 2.04375 0.00032 0.00005 0.00044 0.00049 2.04425 R35 2.77898 -0.00012 0.00053 -0.00061 -0.00007 2.77891 R36 2.64954 -0.00102 -0.00115 -0.00029 -0.00144 2.64810 R37 2.65156 -0.00198 -0.00137 -0.00153 -0.00289 2.64867 R38 2.61711 0.00132 -0.00007 0.00184 0.00177 2.61888 R39 2.04658 0.00090 0.00234 -0.00065 0.00169 2.04828 R40 2.64959 -0.00167 -0.00075 -0.00161 -0.00236 2.64724 R41 2.04715 0.00061 0.00153 -0.00039 0.00115 2.04830 R42 2.65069 -0.00100 -0.00139 -0.00014 -0.00153 2.64916 R43 2.69883 0.00149 0.00120 0.00111 0.00231 2.70114 R44 2.61400 0.00176 0.00124 0.00122 0.00246 2.61646 R45 2.04787 0.00040 0.00137 -0.00061 0.00076 2.04863 R46 2.04706 0.00066 0.00110 0.00012 0.00122 2.04828 A1 1.55094 0.00175 -0.00015 0.00449 0.00432 1.55526 A2 1.93122 -0.00395 -0.01858 0.00292 -0.01565 1.91557 A3 1.79294 -0.00238 -0.00096 -0.00924 -0.01019 1.78275 A4 1.79333 -0.00397 -0.00195 -0.01069 -0.01264 1.78069 A5 1.91555 0.00109 -0.00178 0.00611 0.00433 1.91988 A6 2.12150 -0.00260 -0.00649 -0.00071 -0.00718 2.11432 A7 2.24551 0.00151 0.00797 -0.00509 0.00291 2.24841 A8 1.94695 0.00328 0.00529 0.00270 0.00796 1.95491 A9 2.00047 0.00449 0.00321 0.01205 0.01527 2.01573 A10 2.15656 -0.00222 -0.00209 -0.00545 -0.00754 2.14902 A11 2.12610 -0.00226 -0.00110 -0.00663 -0.00774 2.11837 A12 1.92247 0.00077 0.00146 0.00178 0.00323 1.92570 A13 2.22329 -0.00138 -0.00336 -0.00251 -0.00585 2.21744 A14 2.13739 0.00061 0.00192 0.00072 0.00265 2.14004 A15 1.94461 0.00294 0.00838 -0.00030 0.00809 1.95269 A16 1.88721 -0.00129 -0.00569 -0.00034 -0.00605 1.88115 A17 1.90484 -0.00048 0.00463 -0.00476 -0.00013 1.90471 A18 1.93102 -0.00135 -0.00581 0.00189 -0.00391 1.92711 A19 1.88667 -0.00054 -0.00286 0.00231 -0.00051 1.88616 A20 1.90925 0.00072 0.00145 0.00112 0.00258 1.91183 A21 1.83310 0.00478 0.00196 -0.00238 -0.00029 1.83281 A22 1.97143 -0.00429 -0.01515 0.00120 -0.01386 1.95758 A23 1.97398 -0.00586 -0.00817 -0.01247 -0.02054 1.95344 A24 1.93536 -0.00462 -0.00677 0.00879 0.00198 1.93734 A25 1.92118 -0.00005 0.01766 -0.00535 0.01215 1.93333 A26 1.83089 0.00960 0.01049 0.01016 0.02053 1.85142 A27 2.09137 -0.01152 -0.00211 -0.00808 -0.01017 2.08120 A28 2.13229 0.01374 -0.00665 0.01818 0.01156 2.14385 A29 2.05907 -0.00227 0.00776 -0.00985 -0.00191 2.05716 A30 2.06749 0.00233 0.00922 -0.00407 0.00546 2.07295 A31 2.13680 -0.00186 -0.00464 0.00408 -0.00062 2.13618 A32 2.07819 -0.00045 -0.00540 0.00055 -0.00492 2.07327 A33 2.05792 0.00118 0.00616 -0.00218 0.00386 2.06179 A34 2.09479 -0.00117 -0.00087 -0.00187 -0.00285 2.09193 A35 2.13014 -0.00003 -0.00583 0.00389 -0.00177 2.12837 A36 2.09207 -0.00089 -0.02531 0.01943 -0.00587 2.08620 A37 2.05326 0.00044 0.01430 -0.01148 0.00287 2.05613 A38 2.13712 0.00045 0.01032 -0.00773 0.00265 2.13978 A39 2.04438 0.00364 0.05321 -0.03893 0.01403 2.05841 A40 2.03870 0.00706 0.01839 -0.00834 0.00996 2.04867 A41 2.07499 -0.00422 0.02149 -0.02227 -0.00086 2.07413 A42 2.16949 -0.00283 -0.04048 0.03064 -0.01009 2.15940 A43 2.23065 -0.00289 0.00134 -0.00725 -0.00590 2.22476 A44 2.04095 0.00280 0.00309 0.00130 0.00440 2.04534 A45 2.01154 0.00009 -0.00441 0.00594 0.00155 2.01308 A46 1.97813 -0.00355 -0.00492 -0.00326 -0.00819 1.96994 A47 2.18720 0.00126 0.00122 -0.00061 0.00062 2.18783 A48 2.11557 0.00231 0.00425 0.00384 0.00810 2.12367 A49 1.95501 -0.00129 -0.00449 0.00083 -0.00370 1.95131 A50 2.09103 0.00157 0.00484 0.00043 0.00527 2.09630 A51 2.23713 -0.00028 -0.00042 -0.00115 -0.00156 2.23557 A52 1.99371 -0.00020 0.00424 -0.00466 -0.00046 1.99325 A53 2.10456 -0.00043 -0.00753 0.00605 -0.00147 2.10309 A54 2.18488 0.00062 0.00330 -0.00145 0.00186 2.18674 A55 2.11350 0.00216 0.00533 0.00049 0.00581 2.11931 A56 2.08274 -0.00094 -0.00064 -0.00156 -0.00220 2.08055 A57 2.08694 -0.00122 -0.00469 0.00107 -0.00361 2.08333 A58 2.10089 0.00084 0.00307 -0.00068 0.00239 2.10328 A59 2.11418 -0.00088 -0.00471 0.00143 -0.00328 2.11090 A60 2.06810 0.00004 0.00163 -0.00075 0.00088 2.06899 A61 2.08507 0.00085 0.00297 -0.00057 0.00241 2.08748 A62 2.09534 0.00054 0.00290 -0.00007 0.00282 2.09817 A63 2.10277 -0.00139 -0.00587 0.00064 -0.00523 2.09754 A64 2.10681 -0.00204 -0.00700 0.00119 -0.00581 2.10099 A65 2.08888 0.00057 0.00221 -0.00003 0.00217 2.09105 A66 2.08750 0.00147 0.00480 -0.00116 0.00364 2.09114 A67 2.08153 0.00149 0.00504 -0.00069 0.00435 2.08588 A68 2.10254 -0.00150 -0.00605 0.00070 -0.00535 2.09719 A69 2.09911 0.00001 0.00101 -0.00001 0.00100 2.10011 A70 2.10513 0.00008 0.00061 -0.00033 0.00028 2.10540 A71 2.08648 -0.00104 -0.00592 0.00155 -0.00436 2.08212 A72 2.09158 0.00097 0.00531 -0.00122 0.00409 2.09566 A73 3.13005 0.00111 0.01103 -0.00689 0.00414 3.13419 A74 3.14096 0.00003 0.00043 -0.00060 -0.00017 3.14079 D1 -0.00759 0.00005 -0.00262 0.01476 0.01213 0.00454 D2 3.06172 0.00051 0.00714 0.01435 0.02147 3.08319 D3 0.00418 -0.00009 0.00148 -0.01627 -0.01483 -0.01065 D4 3.13880 -0.00004 -0.00441 -0.00005 -0.00445 3.13436 D5 -2.90768 0.00222 0.00725 -0.00053 0.00675 -2.90093 D6 -0.79630 -0.00275 -0.00813 0.00936 0.00121 -0.79509 D7 1.28005 0.00245 -0.01100 0.01450 0.00349 1.28354 D8 0.00287 -0.00006 -0.00190 0.00584 0.00395 0.00683 D9 3.13313 0.00013 0.00133 0.00184 0.00317 3.13630 D10 -0.00458 0.00003 -0.00015 -0.00139 -0.00151 -0.00610 D11 -3.13794 -0.00017 -0.00441 -0.00067 -0.00506 3.14018 D12 -0.00290 -0.00004 -0.00298 0.00632 0.00330 0.00040 D13 -3.10954 -0.00006 0.00389 -0.00215 0.00179 -3.10775 D14 -0.00003 0.00007 0.00307 -0.00762 -0.00456 -0.00459 D15 -3.13050 -0.00012 -0.00009 -0.00370 -0.00379 -3.13429 D16 0.00495 0.00002 0.00205 -0.00314 -0.00110 0.00385 D17 3.13879 0.00020 0.00605 -0.00383 0.00221 3.14100 D18 3.10840 -0.00007 -0.00596 0.00624 0.00031 3.10871 D19 -0.04095 0.00011 -0.00195 0.00554 0.00362 -0.03733 D20 1.79307 -0.00062 -0.00831 0.00540 -0.00290 1.79017 D21 -0.33261 0.00007 -0.00252 0.00347 0.00095 -0.33166 D22 -2.40799 0.00022 -0.00357 0.00501 0.00141 -2.40658 D23 -1.30639 -0.00061 0.00035 -0.00507 -0.00470 -1.31109 D24 2.85112 0.00008 0.00614 -0.00700 -0.00085 2.85027 D25 0.77574 0.00023 0.00509 -0.00546 -0.00038 0.77535 D26 0.00889 0.00003 0.00306 -0.00869 -0.00564 0.00325 D27 -3.06374 -0.00037 -0.00615 -0.00811 -0.01428 -3.07802 D28 -0.00570 -0.00012 -0.00197 -0.00396 -0.00593 -0.01164 D29 -3.13924 -0.00006 -0.00223 0.00305 0.00081 -3.13843 D30 1.14045 0.00032 0.00346 -0.00191 0.00159 1.14204 D31 -0.99448 0.00512 0.02416 -0.00680 0.01738 -0.97710 D32 -3.01258 -0.00385 0.00464 -0.02117 -0.01658 -3.02916 D33 -3.04266 -0.00026 -0.00213 -0.00127 -0.00335 -3.04601 D34 1.10559 0.00453 0.01858 -0.00616 0.01244 1.11803 D35 -0.91251 -0.00444 -0.00094 -0.02053 -0.02151 -0.93402 D36 -0.95246 -0.00051 -0.00551 0.00265 -0.00283 -0.95529 D37 -3.08739 0.00429 0.01520 -0.00224 0.01296 -3.07443 D38 1.17770 -0.00468 -0.00432 -0.01662 -0.02100 1.15670 D39 -0.15874 0.00218 0.10751 0.00584 0.11334 -0.04540 D40 3.01599 0.00381 0.13127 -0.00273 0.12865 -3.13855 D41 1.89349 0.00231 0.09594 0.00957 0.10534 1.99883 D42 -1.21497 0.00393 0.11970 0.00099 0.12065 -1.09432 D43 -2.31625 0.00545 0.11960 0.01364 0.13323 -2.18302 D44 0.85847 0.00708 0.14336 0.00506 0.14854 1.00701 D45 0.10294 0.00162 0.00934 -0.01733 -0.00795 0.09500 D46 -3.04923 0.00180 0.02041 -0.01774 0.00270 -3.04653 D47 -1.94138 -0.00066 0.00030 -0.00293 -0.00263 -1.94401 D48 1.18963 -0.00048 0.01138 -0.00333 0.00803 1.19765 D49 2.25883 -0.00064 -0.00721 -0.01635 -0.02358 2.23525 D50 -0.89335 -0.00045 0.00386 -0.01676 -0.01293 -0.90628 D51 -3.12447 0.00012 0.01125 -0.00168 0.00957 -3.11490 D52 -0.02368 0.00065 -0.00701 0.01441 0.00738 -0.01630 D53 -0.01463 -0.00113 -0.01207 0.00707 -0.00472 -0.01935 D54 3.08615 -0.00060 -0.03032 0.02316 -0.00690 3.07925 D55 0.03099 0.00421 0.02301 0.01373 0.03686 0.06784 D56 -3.10897 -0.00116 -0.00899 -0.00414 -0.01309 -3.12206 D57 -3.07806 0.00599 0.04671 0.00529 0.05212 -3.02594 D58 0.06517 0.00062 0.01471 -0.01259 0.00218 0.06735 D59 3.11122 0.00134 0.01340 0.01160 0.02507 3.13629 D60 -0.05840 0.00052 -0.00243 0.00494 0.00264 -0.05576 D61 0.00903 0.00087 0.03102 -0.00403 0.02708 0.03611 D62 3.12260 0.00005 0.01520 -0.01069 0.00466 3.12725 D63 -3.08475 -0.00044 -0.00498 -0.01664 -0.02151 -3.10626 D64 0.09670 -0.00068 0.00953 -0.02255 -0.01296 0.08375 D65 0.08544 0.00037 0.01097 -0.00985 0.00119 0.08663 D66 -3.01629 0.00013 0.02548 -0.01576 0.00974 -3.00654 D67 -0.03564 -0.00076 -0.00757 0.00401 -0.00352 -0.03916 D68 3.06410 -0.00051 -0.02274 0.01016 -0.01251 3.05160 D69 3.10403 -0.00529 -0.03790 -0.01127 -0.04892 3.05511 D70 -0.03923 0.00020 -0.00517 0.00697 0.00172 -0.03751 D71 0.08970 -0.00020 -0.00356 -0.00079 -0.00434 0.08536 D72 -3.12951 0.00007 0.00662 -0.00152 0.00511 -3.12439 D73 -3.04146 -0.00039 -0.01446 -0.00037 -0.01484 -3.05630 D74 0.02252 -0.00012 -0.00428 -0.00110 -0.00539 0.01713 D75 -0.00012 0.00014 -0.00011 0.01545 0.01533 0.01522 D76 3.13299 0.00007 0.00011 0.00810 0.00820 3.14119 D77 -3.13402 0.00008 0.00634 -0.00247 0.00388 -3.13013 D78 -0.00091 0.00001 0.00657 -0.00982 -0.00325 -0.00416 D79 -3.05682 -0.00004 0.00591 -0.01125 -0.00534 -3.06216 D80 0.08481 -0.00006 0.00543 -0.01103 -0.00559 0.07922 D81 0.09376 0.00004 0.00562 -0.00341 0.00221 0.09597 D82 -3.04779 0.00001 0.00514 -0.00319 0.00195 -3.04584 D83 -3.13973 -0.00001 0.00080 -0.00070 0.00010 -3.13963 D84 0.00674 0.00004 0.00274 -0.00161 0.00113 0.00787 D85 0.00182 0.00002 0.00128 -0.00092 0.00035 0.00217 D86 -3.13490 0.00006 0.00322 -0.00183 0.00139 -3.13351 D87 3.14072 -0.00002 -0.00105 0.00033 -0.00072 3.14000 D88 0.00053 -0.00001 -0.00149 0.00097 -0.00053 0.00000 D89 -0.00083 -0.00004 -0.00152 0.00054 -0.00097 -0.00180 D90 -3.14102 -0.00003 -0.00196 0.00119 -0.00078 3.14139 D91 -0.00142 0.00001 -0.00013 0.00053 0.00040 -0.00103 D92 -3.14128 0.00002 0.00055 -0.00001 0.00054 -3.14074 D93 3.13542 -0.00003 -0.00205 0.00142 -0.00063 3.13480 D94 -0.00444 -0.00002 -0.00136 0.00088 -0.00048 -0.00492 D95 0.00004 -0.00003 -0.00080 0.00024 -0.00055 -0.00051 D96 -3.14154 -0.00000 -0.00009 0.00011 0.00002 -3.14152 D97 3.13989 -0.00003 -0.00148 0.00079 -0.00069 3.13920 D98 -0.00169 -0.00001 -0.00077 0.00065 -0.00011 -0.00181 D99 0.00094 0.00000 0.00056 -0.00061 -0.00005 0.00089 D100 3.14126 0.00002 0.00070 -0.00032 0.00037 -3.14155 D101 -3.14066 -0.00002 -0.00015 -0.00048 -0.00063 -3.14129 D102 -0.00034 -0.00001 -0.00001 -0.00019 -0.00020 -0.00055 D103 -0.00053 0.00003 0.00060 0.00021 0.00082 0.00028 D104 3.13965 0.00002 0.00104 -0.00043 0.00062 3.14027 D105 -3.14086 0.00002 0.00047 -0.00008 0.00040 -3.14046 D106 -0.00067 0.00001 0.00091 -0.00072 0.00019 -0.00047 Item Value Threshold Converged? Maximum Force 0.013742 0.000002 NO RMS Force 0.002470 0.000001 NO Maximum Displacement 0.595399 0.000006 NO RMS Displacement 0.093550 0.000004 NO Predicted change in Energy=-1.142172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181251 5.381901 7.705785 2 9 0 -0.336945 7.401184 1.456258 3 9 0 2.931285 10.200519 4.777507 4 8 0 2.717437 5.952429 5.052656 5 1 0 1.773720 5.754861 5.013506 6 7 0 5.163101 6.043871 1.663053 7 7 0 4.932152 8.125087 2.527840 8 7 0 4.749378 7.188035 3.481704 9 7 0 1.882619 7.747104 8.744582 10 7 0 -0.079486 9.099210 15.963915 11 6 0 5.173038 7.387243 1.459995 12 6 0 4.886875 5.959697 2.952099 13 6 0 4.413021 7.556733 4.834454 14 6 0 2.908464 7.340209 5.134866 15 6 0 2.012794 8.122325 4.112070 16 6 0 1.200670 7.405957 3.228297 17 6 0 0.437560 8.105847 2.307285 18 6 0 0.407449 9.500915 2.281228 19 6 0 1.237699 10.218899 3.130104 20 6 0 2.028412 9.515498 4.001661 21 6 0 2.560297 7.866048 6.468343 22 6 0 2.196173 7.143702 7.587233 23 6 0 1.742900 5.520291 9.319136 24 6 0 1.636106 6.865595 9.718192 25 6 0 1.269799 7.325407 11.066104 26 6 0 1.099147 6.423169 12.124653 27 6 0 0.751502 6.877236 13.387013 28 6 0 0.571238 8.249476 13.603496 29 6 0 0.741125 9.161338 12.552354 30 6 0 1.088066 8.696167 11.295259 31 6 0 0.212732 8.722618 14.903779 32 1 0 5.374326 7.838102 0.497842 33 1 0 4.781967 5.058336 3.537541 34 1 0 1.175622 6.323107 3.211160 35 1 0 -0.311115 9.981900 1.616874 36 1 0 2.589307 8.942695 6.599798 37 1 0 1.582858 4.632442 9.916076 38 1 0 1.240547 5.358595 11.977925 39 1 0 0.621492 6.175229 14.202578 40 1 0 0.600768 10.222536 12.723849 41 1 0 1.220535 9.393060 10.475725 42 1 0 4.680186 8.601683 4.969929 43 1 0 4.988932 6.939744 5.527272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.033875 0.000000 3 F 5.688271 5.435835 0.000000 4 O 2.766241 4.935810 4.262359 0.000000 5 H 2.748372 4.451887 4.599948 0.964971 0.000000 6 N 6.770837 5.668824 5.653189 4.180794 4.774617 7 N 6.473302 5.425468 3.656759 4.000012 4.666069 8 N 5.263103 5.478919 3.749616 2.850157 3.640734 9 N 2.600474 7.626650 4.780860 4.189045 4.231054 10 N 9.334133 14.608959 11.636724 11.695323 11.598728 11 C 7.209859 5.510002 4.893451 4.582126 5.181455 12 C 5.500161 5.621719 5.014081 3.019744 3.739397 13 C 4.237362 5.830831 3.031235 2.344442 3.200737 14 C 3.312616 4.905972 2.882638 1.403275 1.953382 15 C 4.522509 3.618654 2.367556 2.467727 2.544529 16 C 5.010612 2.346147 3.633821 2.782376 2.498294 17 C 6.293181 1.349317 4.087580 4.167987 3.825714 18 C 7.038357 2.375620 3.618094 5.060496 4.833731 19 C 6.724856 3.636040 2.362734 4.908014 4.874644 20 C 5.552523 4.067471 1.373452 3.778202 3.902703 21 C 2.801057 5.807849 2.906254 2.385540 2.681859 22 C 1.765848 6.638663 4.216524 2.848671 2.954898 23 C 1.677559 8.347956 6.628965 4.397649 4.312125 24 C 2.558967 8.511130 6.099965 4.875487 4.835984 25 C 3.987444 9.743537 7.111487 6.335794 6.273317 26 C 4.667075 10.808956 8.462012 7.270048 7.174267 27 C 6.046202 11.991753 9.482576 8.612878 8.510010 28 C 6.752638 12.210642 9.342080 9.110403 9.025353 29 C 6.312475 11.286440 8.144012 8.393353 8.336940 30 C 5.006370 10.025646 6.938416 7.010923 6.970066 31 C 8.175976 13.523467 10.588489 10.535279 10.443264 32 H 8.257306 5.807588 5.464888 5.600103 6.139665 33 H 4.923685 6.001994 5.603979 2.712427 3.422451 34 H 4.700937 2.555345 4.535429 2.430166 1.982189 35 H 8.027871 2.585839 4.533273 6.100276 5.809604 36 H 3.750862 6.115162 2.240494 3.369236 3.652915 37 H 2.409388 9.106047 7.695883 5.165509 5.033036 38 H 4.374546 10.833565 8.840183 7.105856 6.996030 39 H 6.728339 12.840960 10.505716 9.389553 9.270566 40 H 7.149171 11.653238 8.281072 9.031130 8.988066 41 H 4.968394 9.367182 6.004027 6.594568 6.586224 42 H 4.908827 6.241690 2.377385 3.298147 4.068641 43 H 3.880189 6.719453 3.927940 2.521852 3.464894 6 7 8 9 10 6 N 0.000000 7 N 2.265536 0.000000 8 N 2.188097 1.349566 0.000000 9 N 7.988155 6.934724 6.019032 0.000000 10 N 15.534943 14.373362 13.519471 7.602422 0.000000 11 C 1.358668 1.320126 2.075206 8.001347 15.520423 12 C 1.320994 2.207025 1.344694 6.765592 14.276856 13 C 3.592931 2.431664 1.441876 4.661360 12.100693 14 C 4.337899 3.392334 2.478924 3.774648 11.370586 15 C 4.499121 3.321513 2.959587 4.649505 12.074691 16 C 4.472821 3.864161 3.564412 5.568737 12.911307 17 C 5.195913 4.500041 4.562172 6.607244 13.702468 18 C 5.911811 4.735679 5.063882 6.857618 13.697240 19 C 5.915393 4.289027 4.652058 6.168310 12.949725 20 C 5.229489 3.540776 3.618162 5.063967 12.153684 21 C 5.760705 4.606556 3.764544 2.377952 9.932524 22 C 6.716264 5.834908 4.834893 1.342336 8.897833 23 C 8.401637 7.942165 6.774651 2.303982 7.764203 24 C 8.831771 8.009457 6.977837 1.336317 6.851376 25 C 10.257558 9.324927 8.345625 2.437795 5.381031 26 C 11.229633 10.473169 9.413276 3.713693 4.826003 27 C 12.554200 11.702846 10.686194 4.856775 3.502589 28 C 12.981682 11.903915 11.001553 5.057780 2.591731 29 C 12.159331 10.914642 10.111217 4.219265 3.509417 30 C 10.789808 9.590139 8.759640 2.835134 4.829283 31 C 14.387448 13.258727 12.385471 6.455684 1.162369 32 H 2.149791 2.097325 3.117144 8.955949 16.447914 33 H 2.151801 3.232184 2.130681 6.538269 13.941921 34 H 4.286560 4.222034 3.686872 5.757288 13.111628 35 H 6.743682 5.636441 6.073868 7.785307 14.376035 36 H 6.276865 4.768463 4.179383 2.555180 9.738257 37 H 9.106188 8.831895 7.613084 3.341164 7.700114 38 H 11.056790 10.515965 9.372540 4.070840 5.623416 39 H 13.337284 12.596954 11.532665 5.818158 3.484730 40 H 12.673489 11.274697 10.575273 4.858546 3.496088 41 H 10.218810 8.862998 8.138255 2.478786 5.647710 42 H 4.208447 2.500885 2.053776 4.775426 11.990402 43 H 3.970530 3.225656 2.074459 4.544458 11.801511 11 12 13 14 15 11 C 0.000000 12 C 2.084742 0.000000 13 C 3.463138 2.513627 0.000000 14 C 4.316849 3.253367 1.549459 0.000000 15 C 4.190584 3.779264 2.569596 1.568453 0.000000 16 C 4.348212 3.969391 3.594673 2.560447 1.397778 17 C 4.864057 4.981782 4.742615 3.832334 2.395596 18 C 5.277582 5.749396 5.132583 4.366575 2.798146 19 C 5.127810 5.611504 4.480469 3.885535 2.441444 20 C 4.569268 4.681465 3.196352 2.605864 1.397628 21 C 5.669146 4.627214 2.489550 1.475089 2.432583 22 C 6.816457 5.488735 3.558484 2.561265 3.614981 23 C 8.775959 7.114549 5.602591 4.709432 5.827260 24 C 8.998878 7.560962 5.660373 4.780274 5.757592 25 C 10.369013 8.988074 6.983325 6.153456 7.038871 26 C 11.456917 9.934658 8.087876 7.278167 8.241564 27 C 12.730430 11.261910 9.328167 8.541941 9.442757 28 C 13.014784 11.718364 9.598713 8.832161 9.601115 29 C 12.075996 10.936299 8.696181 7.939332 8.598551 30 C 10.729990 9.567002 7.354974 6.565280 7.265164 31 C 14.391775 13.127223 10.972376 10.227887 10.957260 32 H 1.081449 3.128801 4.450784 5.275450 4.944020 33 H 3.145305 1.079908 2.839031 3.356844 4.169705 34 H 4.492026 3.737991 3.825921 2.781705 2.179376 35 H 6.069003 6.706717 6.209003 5.451651 3.883887 36 H 5.959250 5.242403 2.891930 2.194504 2.682194 37 H 9.590809 7.821451 6.510314 5.652362 6.786060 38 H 11.410817 9.753079 8.119457 7.316843 8.372947 39 H 13.585248 12.033837 10.200294 9.423949 10.370403 40 H 12.482746 11.490413 9.158730 8.439546 8.975937 41 H 10.046341 9.046268 6.737062 5.965574 6.537472 42 H 3.746652 3.330832 1.087037 2.181174 2.842655 43 H 4.095960 2.757249 1.091946 2.154693 3.501242 16 17 18 19 20 16 C 0.000000 17 C 1.385801 0.000000 18 C 2.432075 1.395636 0.000000 19 C 2.814899 2.404629 1.387590 0.000000 20 C 2.394454 2.718241 2.363815 1.370989 0.000000 21 C 3.543751 4.677384 4.983922 4.292903 3.014649 22 C 4.478853 5.647680 6.075333 5.499228 4.302311 23 C 6.399068 7.586505 8.195178 7.786929 6.657232 24 C 6.526893 7.608960 7.985170 7.403126 6.313051 25 C 7.838526 8.832815 9.091234 8.447095 7.434941 26 C 8.951052 9.982475 10.336537 9.763640 8.741226 27 C 10.182377 11.152058 11.416677 10.798484 9.832382 28 C 10.428444 11.297914 11.392395 10.677768 9.793946 29 C 9.498978 10.303768 10.282154 9.494409 8.654298 30 C 8.170263 9.030797 9.075440 8.307277 7.399467 31 C 11.790950 12.613588 12.648022 11.912549 11.080682 32 H 5.006150 5.264735 5.533107 5.450567 5.126944 33 H 4.293326 5.447451 6.360129 6.273695 5.259636 34 H 1.083275 2.130701 3.399019 3.897129 3.397573 35 H 3.393768 2.134656 1.090435 2.178270 3.373149 36 H 3.956879 4.874012 4.870540 3.936282 2.719011 37 H 7.250161 8.442153 9.130965 8.796422 7.682646 38 H 8.986060 10.085309 10.577278 10.094875 9.028918 39 H 11.058254 12.052349 12.378392 11.803841 10.825688 40 H 9.922626 10.630701 10.469310 9.614865 8.866489 41 H 7.514931 8.306225 8.235443 7.391917 6.525424 42 H 4.070636 5.033428 5.127769 4.225052 2.967239 43 H 4.455734 5.695884 6.171417 5.529107 4.210306 21 22 23 24 25 21 C 0.000000 22 C 1.380682 0.000000 23 C 3.781234 2.416694 0.000000 24 C 3.523712 2.220811 1.407300 0.000000 25 C 4.805942 3.604681 2.556202 1.470536 0.000000 26 C 6.017533 4.723432 3.016709 2.505020 1.401315 27 C 7.219243 5.982936 4.401340 3.773978 2.419939 28 C 7.417127 6.329183 5.213155 4.259655 2.789309 29 C 6.480922 5.553417 4.971366 3.755516 2.420553 30 C 5.114262 4.169832 3.797376 2.477596 1.401614 31 C 8.797804 7.743310 6.616990 5.689011 4.218689 32 H 6.600487 7.800149 9.817064 9.996745 11.348928 33 H 4.626950 5.237852 6.547989 7.166803 8.611283 34 H 3.860988 4.567813 6.186573 6.545823 7.919193 35 H 6.021511 7.070152 9.135085 8.895751 9.942042 36 H 1.085030 2.089487 4.452421 3.866176 4.929971 37 H 4.826847 3.479381 1.081770 2.242535 2.944933 38 H 6.195527 4.835080 2.710657 2.744797 2.168092 39 H 8.150842 6.868795 5.053168 4.649276 3.403040 40 H 6.965927 6.197528 5.916726 4.623306 3.404273 41 H 4.492865 3.788781 4.075403 2.671074 2.150852 42 H 2.698210 3.891827 6.085904 5.901392 7.100914 43 H 2.764403 3.476283 5.189393 5.367564 6.682765 26 27 28 29 30 26 C 0.000000 27 C 1.385852 0.000000 28 C 2.408539 1.400857 0.000000 29 C 2.794401 2.431847 1.401875 0.000000 30 C 2.419616 2.792350 2.407198 1.384572 0.000000 31 C 3.714396 2.448731 1.429380 2.449668 3.713264 32 H 12.468438 13.726780 13.964134 12.981863 11.648713 33 H 9.442692 10.796534 11.368247 10.697190 9.330643 34 H 8.914383 10.199751 10.586634 9.772525 8.425659 35 H 11.183329 12.219012 12.143267 11.016590 9.863162 36 H 6.252409 7.328706 7.321539 6.236707 4.935773 37 H 2.884180 4.216356 5.263399 5.307483 4.319818 38 H 1.083901 2.128607 3.383437 3.878176 3.410084 39 H 2.146486 1.083912 2.159613 3.413854 3.876252 40 H 3.878480 3.413727 2.160466 1.084090 2.146656 41 H 3.399111 3.876204 3.392981 2.143809 1.083902 42 H 8.292156 9.447517 9.567967 8.562861 7.274755 43 H 7.676113 8.929460 9.298215 8.504771 7.181327 31 32 33 34 35 31 C 0.000000 32 H 15.328257 0.000000 33 H 12.786564 4.161462 0.000000 34 H 11.975063 5.223641 3.835609 0.000000 35 H 13.356723 6.178377 7.339614 4.258979 0.000000 36 H 8.640176 6.797817 5.410491 4.510389 5.858492 37 H 6.594237 10.646813 7.148523 6.926766 10.053884 38 H 4.575333 12.451040 9.158160 8.819902 11.451375 39 H 2.673566 14.600493 11.502174 11.006371 13.181823 40 H 2.674401 13.339702 11.337532 10.296954 11.146943 41 H 4.590515 10.919250 8.922557 7.886731 9.009547 42 H 10.892849 4.589602 3.823271 4.535101 6.169365 43 H 10.672845 5.123548 2.746190 4.503992 7.255097 36 37 38 39 40 36 H 0.000000 37 H 5.530725 0.000000 38 H 6.602210 2.212622 0.000000 39 H 8.326670 4.656020 2.449327 0.000000 40 H 6.564776 6.332238 4.962222 4.309033 0.000000 41 H 4.135115 4.807075 4.305104 4.960114 2.475117 42 H 2.672927 7.057810 8.453446 10.373163 8.910225 43 H 3.304591 6.015528 7.626359 9.742687 9.045630 41 42 43 41 H 0.000000 42 H 6.550516 0.000000 43 H 6.686311 1.779887 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158981 0.0584686 0.0553131 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 2804.2093746742 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.028767 -0.006405 0.001875 Rot= 0.999999 -0.000016 -0.000324 -0.001502 Ang= -0.18 deg. B after Tr= 0.011519 -0.017377 0.008393 Rot= 1.000000 0.000597 -0.000425 -0.000457 Ang= 0.10 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2835 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1945 1819. Error on total polarization charges = 0.01010 SCF Done: E(RPBE1PBE) = -1753.10272689 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0070 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 -0.000546044 -0.001344881 -0.000994169 2 9 0.000663900 0.001125983 0.000876494 3 9 0.000544196 -0.001966849 0.001559947 4 8 0.001409646 -0.001781003 -0.000689240 5 1 -0.001725252 0.000232582 -0.000748128 6 7 -0.000817643 0.001533774 0.001422109 7 7 -0.000821775 -0.001680454 -0.000934636 8 7 -0.000329059 0.000639427 0.003245868 9 7 -0.000359250 -0.000585137 0.000586208 10 7 0.000211215 0.000057018 -0.000789975 11 6 0.001247058 0.000842924 -0.002229577 12 6 0.000396872 -0.000673518 -0.000716796 13 6 -0.000316434 -0.000321947 -0.001348894 14 6 0.000186666 0.002604924 -0.001338297 15 6 0.000481365 -0.000202195 0.001054952 16 6 -0.000572566 -0.000080556 0.000632450 17 6 -0.000636235 -0.000565547 -0.000745806 18 6 -0.000115073 0.000802790 -0.000285674 19 6 -0.001007176 -0.003129040 -0.000591172 20 6 0.001778189 0.000572678 0.000131232 21 6 -0.000062069 0.001091277 0.000672359 22 6 0.000978916 0.001638438 -0.000115344 23 6 0.000595059 0.000263073 0.001980440 24 6 -0.000646667 -0.000073926 -0.000718753 25 6 0.000134400 -0.000494418 -0.000308331 26 6 -0.000181874 0.000972161 0.000217846 27 6 0.000175209 0.000277853 -0.000860851 28 6 -0.000123977 0.000706038 0.000317542 29 6 0.000195243 -0.001157036 -0.000286591 30 6 -0.000022974 0.000128075 0.000209006 31 6 -0.000327328 -0.000337908 0.001249954 32 1 0.000099209 0.000094379 -0.000338357 33 1 -0.000144144 -0.000282195 0.000054946 34 1 0.000313113 -0.000137355 -0.000597515 35 1 0.000030598 0.000082252 -0.000016547 36 1 -0.000287402 0.000613194 -0.000378054 37 1 -0.000125896 0.000121654 0.000306147 38 1 0.000132468 -0.000343609 -0.000174970 39 1 -0.000073242 0.000046254 0.000355477 40 1 -0.000081922 0.000174544 0.000268276 41 1 0.000123181 -0.000133840 -0.000340314 42 1 -0.000316284 0.000909255 -0.000205537 43 1 -0.000056214 -0.000239134 0.000612276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245868 RMS 0.000886132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005203205 RMS 0.000882693 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= -3.98D-04 DEPred=-1.14D-03 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.97D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00867 0.01135 0.01144 0.01195 Eigenvalues --- 0.01418 0.01510 0.01565 0.01599 0.01692 Eigenvalues --- 0.01697 0.01741 0.01796 0.01832 0.01962 Eigenvalues --- 0.02046 0.02078 0.02078 0.02089 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02183 0.02209 Eigenvalues --- 0.02212 0.02215 0.02221 0.02256 0.02274 Eigenvalues --- 0.02294 0.02326 0.02452 0.02474 0.02525 Eigenvalues --- 0.02562 0.03225 0.04406 0.05488 0.06765 Eigenvalues --- 0.07253 0.07445 0.09411 0.11011 0.12792 Eigenvalues --- 0.15989 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16127 Eigenvalues --- 0.16309 0.17083 0.19345 0.22002 0.22114 Eigenvalues --- 0.22202 0.22984 0.23475 0.23595 0.23697 Eigenvalues --- 0.23865 0.24087 0.24668 0.24971 0.24973 Eigenvalues --- 0.24984 0.24997 0.24999 0.25000 0.25337 Eigenvalues --- 0.26379 0.27114 0.27910 0.28260 0.34331 Eigenvalues --- 0.34440 0.34952 0.34962 0.35128 0.35302 Eigenvalues --- 0.35363 0.35378 0.35437 0.35522 0.35599 Eigenvalues --- 0.35758 0.35796 0.35828 0.35908 0.39077 Eigenvalues --- 0.39967 0.41033 0.41685 0.42421 0.42472 Eigenvalues --- 0.43775 0.44211 0.45098 0.45501 0.45813 Eigenvalues --- 0.46710 0.46733 0.46776 0.47366 0.48287 Eigenvalues --- 0.48358 0.50609 0.51666 0.52401 0.52481 Eigenvalues --- 0.53849 0.54123 0.54520 0.55765 0.57750 Eigenvalues --- 0.59646 0.63390 1.26816 RFO step: Lambda=-2.76916060D-04 EMin= 2.30420462D-03 Quartic linear search produced a step of -0.33977. Iteration 1 RMS(Cart)= 0.03597986 RMS(Int)= 0.00023322 Iteration 2 RMS(Cart)= 0.00044469 RMS(Int)= 0.00001886 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33697 0.00154 0.00416 -0.00036 0.00380 3.34077 R2 3.17013 0.00173 0.00783 -0.00334 0.00450 3.17462 R3 2.54984 -0.00152 -0.00423 0.00195 -0.00228 2.54756 R4 2.59545 0.00026 -0.00763 0.00721 -0.00042 2.59503 R5 1.82353 0.00167 0.00136 0.00099 0.00234 1.82587 R6 2.65181 0.00166 0.00441 -0.00222 0.00219 2.65400 R7 2.56751 -0.00041 0.00009 -0.00068 -0.00060 2.56691 R8 2.49632 0.00021 -0.00081 0.00005 -0.00076 2.49556 R9 2.55031 0.00126 0.00139 -0.00040 0.00099 2.55130 R10 2.49468 0.00000 -0.00042 0.00033 -0.00009 2.49459 R11 2.54110 0.00042 0.00105 0.00013 0.00117 2.54228 R12 2.72475 -0.00068 -0.00146 0.00006 -0.00141 2.72334 R13 2.53665 0.00015 -0.00309 0.00310 0.00001 2.53665 R14 2.52527 -0.00050 0.00339 -0.00340 -0.00001 2.52526 R15 2.19656 -0.00076 -0.00016 -0.00029 -0.00045 2.19611 R16 2.04364 0.00036 0.00033 0.00017 0.00049 2.04414 R17 2.04073 0.00028 0.00036 0.00018 0.00054 2.04127 R18 2.92805 -0.00082 -0.00239 0.00080 -0.00159 2.92646 R19 2.05420 0.00077 0.00078 0.00064 0.00142 2.05562 R20 2.06348 0.00049 0.00054 0.00067 0.00121 2.06469 R21 2.96395 -0.00391 0.00116 -0.00973 -0.00858 2.95537 R22 2.78751 0.00173 -0.00085 0.00386 0.00300 2.79052 R23 2.64142 0.00039 -0.00038 0.00114 0.00079 2.64221 R24 2.64113 -0.00349 -0.00059 -0.00393 -0.00453 2.63660 R25 2.61878 0.00051 0.00070 0.00014 0.00088 2.61966 R26 2.04709 0.00014 0.00025 0.00005 0.00029 2.04739 R27 2.63737 -0.00021 0.00292 -0.00347 -0.00053 2.63684 R28 2.62216 -0.00076 -0.00744 0.00551 -0.00197 2.62020 R29 2.06062 0.00003 -0.00068 0.00064 -0.00004 2.06059 R30 2.59079 -0.00028 -0.00416 0.00341 -0.00078 2.59001 R31 2.60911 0.00076 0.00256 -0.00115 0.00141 2.61052 R32 2.05041 0.00055 0.00016 0.00051 0.00066 2.05107 R33 2.65941 -0.00060 -0.00573 0.00412 -0.00160 2.65781 R34 2.04425 0.00009 -0.00014 0.00032 0.00018 2.04443 R35 2.77891 -0.00020 0.00028 -0.00059 -0.00031 2.77860 R36 2.64810 -0.00037 -0.00007 -0.00057 -0.00063 2.64747 R37 2.64867 -0.00021 0.00032 -0.00088 -0.00056 2.64810 R38 2.61888 -0.00002 -0.00064 0.00076 0.00013 2.61901 R39 2.04828 0.00038 0.00056 0.00028 0.00084 2.04911 R40 2.64724 -0.00024 0.00044 -0.00098 -0.00054 2.64670 R41 2.04830 0.00025 0.00035 0.00020 0.00055 2.04884 R42 2.64916 -0.00026 -0.00015 -0.00036 -0.00051 2.64865 R43 2.70114 0.00035 -0.00020 0.00094 0.00074 2.70187 R44 2.61646 0.00018 -0.00023 0.00072 0.00048 2.61694 R45 2.04863 0.00022 0.00040 0.00007 0.00047 2.04911 R46 2.04828 0.00019 0.00012 0.00033 0.00044 2.04872 A1 1.55526 0.00001 -0.00154 0.00231 0.00075 1.55602 A2 1.91557 -0.00100 -0.00366 -0.00194 -0.00561 1.90996 A3 1.78275 0.00176 0.00300 -0.00016 0.00284 1.78559 A4 1.78069 0.00182 0.00335 -0.00015 0.00319 1.78388 A5 1.91988 -0.00132 -0.00233 -0.00004 -0.00238 1.91751 A6 2.11432 0.00019 -0.00070 0.00004 -0.00065 2.11367 A7 2.24841 0.00113 0.00287 -0.00001 0.00287 2.25128 A8 1.95491 0.00089 -0.00015 0.00281 0.00265 1.95756 A9 2.01573 -0.00194 -0.00363 0.00030 -0.00335 2.01238 A10 2.14902 0.00091 0.00155 -0.00007 0.00148 2.15050 A11 2.11837 0.00103 0.00210 -0.00016 0.00193 2.12030 A12 1.92570 -0.00032 -0.00039 0.00008 -0.00031 1.92538 A13 2.21744 0.00007 0.00037 -0.00099 -0.00063 2.21681 A14 2.14004 0.00024 0.00003 0.00092 0.00095 2.14099 A15 1.95269 0.00021 0.00130 -0.00000 0.00130 1.95399 A16 1.88115 -0.00019 -0.00070 -0.00254 -0.00324 1.87791 A17 1.90471 0.00039 0.00228 0.00192 0.00420 1.90891 A18 1.92711 -0.00045 -0.00148 -0.00285 -0.00434 1.92277 A19 1.88616 -0.00018 -0.00121 0.00162 0.00041 1.88656 A20 1.91183 0.00024 -0.00017 0.00197 0.00180 1.91363 A21 1.83281 0.00043 0.00105 0.00365 0.00473 1.83754 A22 1.95758 -0.00011 -0.00262 0.00142 -0.00118 1.95639 A23 1.95344 0.00137 0.00303 0.00571 0.00876 1.96220 A24 1.93734 -0.00059 -0.00395 -0.00259 -0.00656 1.93078 A25 1.93333 -0.00036 0.00441 -0.00515 -0.00077 1.93256 A26 1.85142 -0.00074 -0.00190 -0.00313 -0.00508 1.84634 A27 2.08120 0.00385 0.00243 0.00577 0.00820 2.08940 A28 2.14385 -0.00520 -0.00714 -0.00430 -0.01145 2.13240 A29 2.05716 0.00135 0.00440 -0.00149 0.00296 2.06012 A30 2.07295 -0.00084 0.00260 -0.00373 -0.00102 2.07193 A31 2.13618 0.00066 -0.00203 0.00358 0.00152 2.13770 A32 2.07327 0.00017 -0.00094 0.00009 -0.00088 2.07239 A33 2.06179 0.00057 0.00167 -0.00008 0.00155 2.06334 A34 2.09193 -0.00041 0.00055 -0.00203 -0.00152 2.09042 A35 2.12837 -0.00016 -0.00222 0.00201 -0.00014 2.12823 A36 2.08620 -0.00069 -0.01024 0.00735 -0.00290 2.08331 A37 2.05613 0.00043 0.00594 -0.00420 0.00176 2.05789 A38 2.13978 0.00026 0.00409 -0.00309 0.00102 2.14080 A39 2.05841 0.00121 0.02096 -0.01522 0.00565 2.06406 A40 2.04867 -0.00277 0.00551 -0.01005 -0.00453 2.04414 A41 2.07413 0.00367 0.01069 -0.00114 0.00956 2.08369 A42 2.15940 -0.00088 -0.01615 0.01147 -0.00473 2.15467 A43 2.22476 0.00275 0.00265 0.00397 0.00662 2.23138 A44 2.04534 -0.00173 0.00000 -0.00440 -0.00440 2.04095 A45 2.01308 -0.00102 -0.00266 0.00043 -0.00223 2.01085 A46 1.96994 -0.00091 0.00040 -0.00325 -0.00287 1.96707 A47 2.18783 0.00183 0.00038 0.00387 0.00425 2.19208 A48 2.12367 -0.00091 -0.00070 -0.00037 -0.00106 2.12261 A49 1.95131 -0.00036 -0.00092 -0.00040 -0.00133 1.94998 A50 2.09630 0.00053 0.00055 0.00171 0.00227 2.09857 A51 2.23557 -0.00017 0.00033 -0.00130 -0.00097 2.23460 A52 1.99325 0.00037 0.00221 -0.00136 0.00084 1.99409 A53 2.10309 -0.00048 -0.00314 0.00173 -0.00140 2.10169 A54 2.18674 0.00011 0.00096 -0.00034 0.00063 2.18737 A55 2.11931 0.00052 0.00060 0.00131 0.00191 2.12122 A56 2.08055 -0.00020 0.00044 -0.00110 -0.00066 2.07989 A57 2.08333 -0.00032 -0.00104 -0.00021 -0.00125 2.08208 A58 2.10328 0.00022 0.00067 0.00015 0.00082 2.10410 A59 2.11090 -0.00026 -0.00117 -0.00007 -0.00123 2.10967 A60 2.06899 0.00003 0.00049 -0.00008 0.00041 2.06940 A61 2.08748 0.00031 0.00062 0.00040 0.00102 2.08850 A62 2.09817 0.00012 0.00044 0.00055 0.00099 2.09916 A63 2.09754 -0.00043 -0.00106 -0.00095 -0.00201 2.09552 A64 2.10099 -0.00063 -0.00141 -0.00084 -0.00225 2.09874 A65 2.09105 0.00009 0.00033 0.00020 0.00053 2.09159 A66 2.09114 0.00053 0.00108 0.00064 0.00172 2.09286 A67 2.08588 0.00044 0.00096 0.00072 0.00168 2.08756 A68 2.09719 -0.00047 -0.00111 -0.00103 -0.00214 2.09506 A69 2.10011 0.00003 0.00015 0.00031 0.00046 2.10057 A70 2.10540 -0.00003 0.00020 -0.00022 -0.00002 2.10538 A71 2.08212 -0.00033 -0.00138 -0.00042 -0.00180 2.08032 A72 2.09566 0.00036 0.00118 0.00064 0.00182 2.09748 A73 3.13419 0.00070 0.00393 0.01935 0.02328 3.15747 A74 3.14079 0.00004 0.00027 0.00095 0.00122 3.14200 D1 0.00454 -0.00044 -0.00539 -0.00818 -0.01356 -0.00902 D2 3.08319 -0.00029 -0.00384 -0.00375 -0.00759 3.07560 D3 -0.01065 0.00048 0.00576 0.00877 0.01455 0.00389 D4 3.13436 0.00008 -0.00062 0.00322 0.00259 3.13695 D5 -2.90093 0.00077 0.00121 0.01701 0.01823 -2.88270 D6 -0.79509 0.00026 -0.00434 0.01695 0.01261 -0.78248 D7 1.28354 0.00019 -0.00651 0.01785 0.01133 1.29487 D8 0.00683 -0.00035 -0.00226 -0.00545 -0.00772 -0.00089 D9 3.13630 0.00000 -0.00044 0.00130 0.00086 3.13716 D10 -0.00610 0.00013 0.00044 0.00180 0.00224 -0.00386 D11 3.14018 0.00003 -0.00041 0.00023 -0.00017 3.14001 D12 0.00040 -0.00030 -0.00256 -0.00505 -0.00761 -0.00721 D13 -3.10775 -0.00021 0.00127 -0.00483 -0.00354 -3.11129 D14 -0.00459 0.00041 0.00303 0.00660 0.00963 0.00505 D15 -3.13429 0.00006 0.00124 -0.00002 0.00122 -3.13307 D16 0.00385 0.00011 0.00136 0.00210 0.00347 0.00732 D17 3.14100 0.00019 0.00218 0.00357 0.00575 -3.13643 D18 3.10871 -0.00002 -0.00299 0.00186 -0.00112 3.10759 D19 -0.03733 0.00007 -0.00218 0.00334 0.00117 -0.03616 D20 1.79017 -0.00040 -0.00303 -0.00662 -0.00965 1.78051 D21 -0.33166 0.00016 -0.00154 -0.00137 -0.00291 -0.33457 D22 -2.40658 -0.00023 -0.00221 -0.00334 -0.00554 -2.41212 D23 -1.31109 -0.00024 0.00177 -0.00636 -0.00460 -1.31569 D24 2.85027 0.00032 0.00326 -0.00111 0.00215 2.85242 D25 0.77535 -0.00007 0.00259 -0.00308 -0.00049 0.77487 D26 0.00325 0.00027 0.00340 0.00516 0.00854 0.01178 D27 -3.07802 0.00001 0.00188 0.00073 0.00262 -3.07541 D28 -0.01164 0.00010 0.00107 0.00166 0.00272 -0.00892 D29 -3.13843 -0.00006 -0.00135 -0.00110 -0.00246 -3.14089 D30 1.14204 -0.00030 0.00113 0.00697 0.00811 1.15014 D31 -0.97710 -0.00011 0.00578 0.00445 0.01024 -0.96686 D32 -3.02916 0.00141 0.00788 0.01323 0.02109 -3.00807 D33 -3.04601 -0.00071 0.00011 0.00182 0.00193 -3.04408 D34 1.11803 -0.00051 0.00476 -0.00071 0.00407 1.12210 D35 -0.93402 0.00100 0.00685 0.00807 0.01491 -0.91911 D36 -0.95529 -0.00079 -0.00170 0.00353 0.00183 -0.95346 D37 -3.07443 -0.00060 0.00295 0.00101 0.00396 -3.07046 D38 1.15670 0.00092 0.00504 0.00979 0.01481 1.17152 D39 -0.04540 0.00024 0.01348 0.00478 0.01825 -0.02714 D40 -3.13855 0.00032 0.01977 0.00526 0.02505 -3.11350 D41 1.99883 0.00032 0.01060 0.00857 0.01915 2.01799 D42 -1.09432 0.00040 0.01689 0.00905 0.02594 -1.06837 D43 -2.18302 -0.00090 0.01257 -0.00103 0.01153 -2.17150 D44 1.00701 -0.00082 0.01886 -0.00055 0.01832 1.02533 D45 0.09500 0.00054 0.00721 0.00629 0.01350 0.10850 D46 -3.04653 0.00061 0.00895 0.00893 0.01788 -3.02865 D47 -1.94401 -0.00063 0.00104 0.00146 0.00252 -1.94149 D48 1.19765 -0.00056 0.00277 0.00411 0.00689 1.20455 D49 2.23525 0.00074 0.00452 0.00938 0.01391 2.24915 D50 -0.90628 0.00081 0.00626 0.01203 0.01828 -0.88799 D51 -3.11490 0.00018 0.00219 0.00249 0.00471 -3.11019 D52 -0.01630 -0.00014 -0.00590 0.00111 -0.00477 -0.02107 D53 -0.01935 -0.00009 -0.00423 0.00194 -0.00221 -0.02156 D54 3.07925 -0.00040 -0.01232 0.00056 -0.01169 3.06756 D55 0.06784 -0.00050 -0.00140 -0.00954 -0.01090 0.05694 D56 -3.12206 0.00009 0.00010 -0.00280 -0.00266 -3.12472 D57 -3.02594 -0.00049 0.00488 -0.00925 -0.00437 -3.03030 D58 0.06735 0.00010 0.00637 -0.00252 0.00387 0.07122 D59 3.13629 -0.00002 -0.00204 0.00448 0.00248 3.13877 D60 -0.05576 0.00001 -0.00207 0.00222 0.00020 -0.05556 D61 0.03611 0.00028 0.00580 0.00572 0.01154 0.04765 D62 3.12725 0.00031 0.00577 0.00345 0.00926 3.13651 D63 -3.10626 -0.00000 0.00490 -0.00726 -0.00231 -3.10857 D64 0.08375 0.00002 0.00901 -0.00874 0.00029 0.08404 D65 0.08663 -0.00006 0.00490 -0.00501 -0.00009 0.08655 D66 -3.00654 -0.00003 0.00901 -0.00649 0.00252 -3.00403 D67 -0.03916 0.00006 -0.00246 0.00413 0.00166 -0.03750 D68 3.05160 0.00004 -0.00675 0.00568 -0.00106 3.05054 D69 3.05511 0.00034 -0.00171 0.00610 0.00444 3.05955 D70 -0.03751 -0.00008 -0.00308 -0.00050 -0.00360 -0.04111 D71 0.08536 0.00003 -0.00025 0.00056 0.00031 0.08567 D72 -3.12439 0.00021 0.00146 0.00527 0.00674 -3.11765 D73 -3.05630 -0.00004 -0.00195 -0.00205 -0.00400 -3.06030 D74 0.01713 0.00014 -0.00024 0.00267 0.00243 0.01956 D75 0.01522 -0.00045 -0.00526 -0.00804 -0.01330 0.00192 D76 3.14119 -0.00029 -0.00273 -0.00511 -0.00784 3.13334 D77 -3.13013 -0.00001 0.00175 -0.00192 -0.00017 -3.13031 D78 -0.00416 0.00015 0.00428 0.00101 0.00528 0.00111 D79 -3.06216 0.00008 0.00467 -0.00184 0.00284 -3.05933 D80 0.07922 0.00007 0.00453 -0.00213 0.00239 0.08161 D81 0.09597 -0.00010 0.00197 -0.00491 -0.00295 0.09302 D82 -3.04584 -0.00011 0.00182 -0.00521 -0.00339 -3.04923 D83 -3.13963 0.00001 0.00035 0.00001 0.00036 -3.13927 D84 0.00787 0.00002 0.00094 -0.00003 0.00091 0.00878 D85 0.00217 0.00002 0.00050 0.00031 0.00081 0.00298 D86 -3.13351 0.00004 0.00108 0.00027 0.00135 -3.13216 D87 3.14000 -0.00001 -0.00026 -0.00021 -0.00048 3.13953 D88 0.00000 -0.00001 -0.00054 0.00012 -0.00043 -0.00042 D89 -0.00180 -0.00003 -0.00040 -0.00050 -0.00091 -0.00271 D90 3.14139 -0.00002 -0.00068 -0.00017 -0.00086 3.14053 D91 -0.00103 -0.00000 -0.00020 0.00013 -0.00007 -0.00110 D92 -3.14074 0.00000 0.00008 -0.00000 0.00008 -3.14066 D93 3.13480 -0.00002 -0.00078 0.00017 -0.00061 3.13418 D94 -0.00492 -0.00001 -0.00050 0.00004 -0.00046 -0.00538 D95 -0.00051 -0.00002 -0.00020 -0.00038 -0.00057 -0.00109 D96 -3.14152 -0.00001 -0.00005 -0.00028 -0.00033 3.14134 D97 3.13920 -0.00002 -0.00048 -0.00025 -0.00072 3.13848 D98 -0.00181 -0.00002 -0.00033 -0.00015 -0.00048 -0.00228 D99 0.00089 0.00002 0.00029 0.00018 0.00047 0.00136 D100 -3.14155 0.00001 0.00021 0.00017 0.00038 -3.14117 D101 -3.14129 0.00001 0.00014 0.00008 0.00023 -3.14107 D102 -0.00055 0.00001 0.00006 0.00007 0.00014 -0.00041 D103 0.00028 0.00001 0.00001 0.00026 0.00027 0.00055 D104 3.14027 0.00000 0.00030 -0.00008 0.00022 3.14049 D105 -3.14046 0.00001 0.00009 0.00027 0.00036 -3.14010 D106 -0.00047 0.00001 0.00038 -0.00007 0.00031 -0.00017 Item Value Threshold Converged? Maximum Force 0.005203 0.000002 NO RMS Force 0.000883 0.000001 NO Maximum Displacement 0.151261 0.000006 NO RMS Displacement 0.035981 0.000004 NO Predicted change in Energy=-2.798140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191965 5.347269 7.729412 2 9 0 -0.358404 7.440352 1.468958 3 9 0 2.983217 10.141876 4.799640 4 8 0 2.713532 5.918027 5.033406 5 1 0 1.767918 5.727676 4.977345 6 7 0 5.159411 6.096833 1.626827 7 7 0 4.910895 8.153293 2.537660 8 7 0 4.743196 7.194523 3.473275 9 7 0 1.874039 7.719467 8.744668 10 7 0 -0.099210 9.169762 15.937077 11 6 0 5.161129 7.443992 1.452816 12 6 0 4.888877 5.979633 2.914088 13 6 0 4.408095 7.532269 4.833604 14 6 0 2.905722 7.305668 5.133171 15 6 0 2.016288 8.097090 4.119076 16 6 0 1.186692 7.401008 3.234661 17 6 0 0.435539 8.121680 2.319166 18 6 0 0.435186 9.516903 2.300032 19 6 0 1.283920 10.208767 3.150617 20 6 0 2.064795 9.487654 4.015895 21 6 0 2.554479 7.828437 6.468805 22 6 0 2.196859 7.109862 7.593129 23 6 0 1.766825 5.498471 9.347617 24 6 0 1.638658 6.846292 9.728483 25 6 0 1.268372 7.319029 11.070649 26 6 0 1.111508 6.431099 12.142898 27 6 0 0.759308 6.898641 13.399136 28 6 0 0.560114 8.270739 13.597298 29 6 0 0.716986 9.168079 12.532089 30 6 0 1.068793 8.690030 11.280910 31 6 0 0.196381 8.757167 14.891642 32 1 0 5.355304 7.918146 0.500151 33 1 0 4.791756 5.063051 3.477349 34 1 0 1.144658 6.318772 3.206043 35 1 0 -0.275965 10.018136 1.642740 36 1 0 2.571775 8.906307 6.595099 37 1 0 1.618661 4.616713 9.956702 38 1 0 1.268142 5.366257 12.011064 39 1 0 0.639986 6.207481 14.225910 40 1 0 0.562302 10.229731 12.689448 41 1 0 1.191583 9.375796 10.450246 42 1 0 4.667447 8.577590 4.986336 43 1 0 4.988270 6.906432 5.515858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076628 0.000000 3 F 5.674319 5.436737 0.000000 4 O 2.804683 4.945660 4.238900 0.000000 5 H 2.810409 4.445591 4.581888 0.966211 0.000000 6 N 6.827087 5.681218 5.582556 4.197508 4.781681 7 N 6.497741 5.423644 3.575885 4.006690 4.659827 8 N 5.294887 5.486715 3.680171 2.860592 3.642272 9 N 2.599836 7.615620 4.760419 4.209917 4.262771 10 N 9.339524 14.573418 11.596934 11.720723 11.638293 11 C 7.253126 5.519557 4.819036 4.597817 5.184778 12 C 5.555228 5.635250 4.950870 3.037668 3.749786 13 C 4.251018 5.835135 2.973462 2.348881 3.201212 14 C 3.329451 4.909085 2.856803 1.404435 1.951651 15 C 4.541685 3.618507 2.362048 2.463831 2.532279 16 C 5.042936 2.346610 3.631669 2.786747 2.484917 17 C 6.328755 1.348113 4.089573 4.172821 3.817382 18 C 7.067551 2.373296 3.623685 5.061037 4.827258 19 C 6.739738 3.631711 2.368831 4.898891 4.863267 20 C 5.563198 4.068197 1.373230 3.768080 3.892295 21 C 2.806553 5.799480 2.884775 2.394856 2.693757 22 C 1.767861 6.644100 4.197028 2.870471 2.989441 23 C 1.679939 8.388132 6.612481 4.436744 4.376278 24 C 2.559200 8.518270 6.079655 4.905179 4.882757 25 C 3.988073 9.739280 7.087645 6.363929 6.317460 26 C 4.671289 10.821841 8.437808 7.305792 7.229857 27 C 6.050209 11.994661 9.455986 8.646736 8.562419 28 C 6.755865 12.191385 9.315115 9.138529 9.068051 29 C 6.311883 11.248750 8.116333 8.413043 8.367496 30 C 5.004869 9.993648 6.912289 7.029970 6.999947 31 C 8.179688 13.498527 10.560889 10.563218 10.485267 32 H 8.299297 5.814923 5.390489 5.615143 6.141072 33 H 4.991967 6.017420 5.551012 2.733370 3.440249 34 H 4.743578 2.556286 4.531664 2.441560 1.968593 35 H 8.059482 2.584950 4.539119 6.102836 5.805609 36 H 3.754687 6.083773 2.218014 3.374730 3.656092 37 H 2.413134 9.160978 7.680152 5.208744 5.103971 38 H 4.380224 10.866624 8.817747 7.147120 7.060709 39 H 6.734471 12.855216 10.479731 9.427911 9.329437 40 H 7.148161 11.598610 8.253340 9.046191 9.011024 41 H 4.963138 9.317293 5.977138 6.604139 6.602544 42 H 4.907896 6.238945 2.306183 3.300496 4.065632 43 H 3.892316 6.726766 3.873151 2.526685 3.471330 6 7 8 9 10 6 N 0.000000 7 N 2.262831 0.000000 8 N 2.188042 1.350089 0.000000 9 N 8.005640 6.923702 6.024551 0.000000 10 N 15.552467 14.341504 13.516539 7.597882 0.000000 11 C 1.358351 1.320080 2.078258 8.003247 15.506233 12 C 1.320592 2.206124 1.345315 6.790577 14.305809 13 C 3.592822 2.431016 1.441132 4.664001 12.094804 14 C 4.339912 3.387604 2.478692 3.778692 11.367887 15 C 4.482360 3.298907 2.944098 4.643160 12.053676 16 C 4.479787 3.862826 3.570475 5.561838 12.889275 17 C 5.185971 4.480797 4.554942 6.596827 13.668648 18 C 5.870978 4.684855 5.032782 6.843567 13.651926 19 C 5.852295 4.213743 4.599605 6.151281 12.902951 20 C 5.175129 3.473612 3.567453 5.052145 12.120172 21 C 5.764449 4.594794 3.763712 2.377904 9.924182 22 C 6.737929 5.832024 4.843985 1.342339 8.895875 23 C 8.454482 7.956681 6.800240 2.303880 7.770550 24 C 8.865338 8.007729 6.991927 1.336312 6.853126 25 C 10.286870 9.315356 8.355237 2.436671 5.383086 26 C 11.273198 10.471957 9.430500 3.713396 4.833416 27 C 12.593294 11.695362 10.699608 4.855971 3.512291 28 C 13.006597 11.885230 11.006919 5.057501 2.591817 29 C 12.169323 10.886105 10.107789 4.216848 3.501446 30 C 10.800886 9.565263 8.757679 2.832479 4.824341 31 C 14.410563 13.236773 12.389289 6.455745 1.162129 32 H 2.150570 2.098627 3.120540 8.951577 16.420016 33 H 2.151350 3.232152 2.132029 6.581358 14.001123 34 H 4.319886 4.242256 3.713196 5.759367 13.105518 35 H 6.702252 5.584088 6.042816 7.768126 14.320582 36 H 6.266795 4.743556 4.170259 2.552661 9.719883 37 H 9.171395 8.853722 7.644779 3.340857 7.710137 38 H 11.113419 10.525332 9.397468 4.071124 5.634703 39 H 13.385601 12.595318 11.551179 5.818333 3.499944 40 H 12.672641 11.237467 10.565520 4.856271 3.479688 41 H 10.215086 8.828183 8.127117 2.473493 5.640382 42 H 4.205054 2.497060 2.051332 4.760732 11.957860 43 H 3.976091 3.229600 2.077306 4.559021 11.815537 11 12 13 14 15 11 C 0.000000 12 C 2.086572 0.000000 13 C 3.464763 2.515228 0.000000 14 C 4.318681 3.258159 1.548616 0.000000 15 C 4.174387 3.766615 2.559358 1.563915 0.000000 16 C 4.355797 3.978598 3.598790 2.562907 1.398195 17 C 4.851909 4.977400 4.738249 3.832271 2.395631 18 C 5.229653 5.720551 5.112901 4.361167 2.797261 19 C 5.055616 5.562124 4.444835 3.871530 2.435868 20 C 4.509237 4.636338 3.159626 2.591627 1.395231 21 C 5.665913 4.637187 2.489476 1.476678 2.425500 22 C 6.826564 5.515234 3.561315 2.567532 3.616112 23 C 8.811029 7.167218 5.611502 4.724892 5.844030 24 C 9.013973 7.599408 5.665702 4.788880 5.759561 25 C 10.376506 9.023942 6.985990 6.159118 7.034850 26 C 11.476203 9.982148 8.093568 7.288371 8.244748 27 C 12.743155 11.306376 9.331852 8.549792 9.441175 28 C 13.013120 11.752376 9.599720 8.835988 9.591000 29 C 12.061226 10.957957 8.692918 7.937451 8.579860 30 C 10.718734 9.588692 7.352490 6.563952 7.248530 31 C 14.386632 13.160396 10.972831 10.231087 10.945133 32 H 1.081710 3.130890 4.452518 5.276405 4.927237 33 H 3.147070 1.080194 2.843178 3.365739 4.161782 34 H 4.524595 3.770865 3.843377 2.790902 2.180776 35 H 6.018661 6.678429 6.188826 5.446442 3.882922 36 H 5.940218 5.242540 2.891871 2.193354 2.663472 37 H 9.636320 7.883545 6.521315 5.670402 6.808011 38 H 11.443292 9.810246 8.128151 7.331330 8.384548 39 H 13.605941 12.085624 10.206327 9.434908 10.373664 40 H 12.456784 11.503924 9.153180 8.434399 8.950615 41 H 10.022121 9.055252 6.729874 5.957768 6.511447 42 H 3.743599 3.330559 1.087789 2.177847 2.830489 43 H 4.102092 2.763701 1.092586 2.154725 3.493042 16 17 18 19 20 16 C 0.000000 17 C 1.386265 0.000000 18 C 2.432139 1.395354 0.000000 19 C 2.810698 2.401456 1.386549 0.000000 20 C 2.394887 2.720156 2.366572 1.370575 0.000000 21 C 3.537404 4.668554 4.972020 4.276758 3.001593 22 C 4.483464 5.651611 6.075706 5.492957 4.297434 23 C 6.428408 7.619230 8.221284 7.798903 6.665555 24 C 6.533124 7.613940 7.985135 7.395972 6.308094 25 C 7.836842 8.827588 9.080119 8.430761 7.423394 26 C 8.961198 9.991031 10.337389 9.755082 8.734956 27 C 10.185852 11.151968 11.408350 10.782592 9.821023 28 C 10.417931 11.279805 11.366475 10.649554 9.774878 29 C 9.475512 10.270246 10.241879 9.456028 8.628110 30 C 8.149700 9.002049 9.041092 8.273724 7.376223 31 C 11.777312 12.590798 12.616769 11.880301 11.059225 32 H 5.012215 5.249222 5.477513 5.371041 5.064707 33 H 4.303653 5.447314 6.340550 6.236190 5.225272 34 H 1.083430 2.130699 3.398860 3.892881 3.397694 35 H 3.394545 2.135494 1.090415 2.177906 3.375268 36 H 3.934072 4.843835 4.835848 3.901208 2.692078 37 H 7.288672 8.486255 9.167173 8.815096 7.695342 38 H 9.009556 10.110315 10.593669 10.097409 9.030133 39 H 11.069370 12.061364 12.378238 11.793517 10.818226 40 H 9.888607 10.583133 10.414617 9.566111 8.833951 41 H 7.480941 8.261893 8.186454 7.347581 6.494296 42 H 4.070426 5.023017 5.100056 4.180773 2.922973 43 H 4.460993 5.694122 6.155214 5.497452 4.178433 21 22 23 24 25 21 C 0.000000 22 C 1.381429 0.000000 23 C 3.786383 2.420690 0.000000 24 C 3.525455 2.222790 1.406451 0.000000 25 C 4.805261 3.605410 2.555724 1.470374 0.000000 26 C 6.019140 4.726426 3.018747 2.505927 1.400980 27 C 7.219186 5.985055 4.403450 3.774876 2.420274 28 C 7.415425 6.330610 5.215497 4.261460 2.791297 29 C 6.475680 5.551541 4.970820 3.755048 2.420500 30 C 5.109399 4.167637 3.796172 2.476722 1.401316 31 C 8.795871 7.744922 6.619789 5.691205 4.221066 32 H 6.593747 7.806371 9.849348 10.006220 11.348893 33 H 4.647750 5.278501 6.618145 7.224863 8.669595 34 H 3.861645 4.580336 6.227272 6.562358 7.928924 35 H 6.008086 7.069657 9.163269 8.894134 9.927518 36 H 1.085382 2.088981 4.453947 3.864255 4.924313 37 H 4.832841 3.483760 1.081866 2.241318 2.943822 38 H 6.199486 4.839507 2.712954 2.745535 2.167418 39 H 8.152635 6.872549 5.056699 4.651051 3.403833 40 H 6.959266 6.194985 5.916379 4.623151 3.404590 41 H 4.483712 3.782612 4.071896 2.668185 2.149671 42 H 2.687672 3.879871 6.075800 5.887182 7.082128 43 H 2.771559 3.485457 5.200234 5.382353 6.698027 26 27 28 29 30 26 C 0.000000 27 C 1.385920 0.000000 28 C 2.409064 1.400571 0.000000 29 C 2.792522 2.429797 1.401606 0.000000 30 C 2.418185 2.791369 2.408363 1.384828 0.000000 31 C 3.715325 2.449200 1.429769 2.450993 3.715238 32 H 12.480972 13.731219 13.951825 12.955457 11.627327 33 H 9.513544 10.866089 11.428448 10.744456 9.376087 34 H 8.937623 10.216844 10.589148 9.760973 8.416181 35 H 11.182363 12.207207 12.110487 10.967519 9.821740 36 H 6.247969 7.321932 7.313106 6.225482 4.925704 37 H 2.885940 4.218534 5.265583 5.306653 4.318309 38 H 1.084344 2.129285 3.384295 3.876737 3.408861 39 H 2.147388 1.084202 2.158371 3.411759 3.875558 40 H 3.876848 3.411544 2.159131 1.084341 2.147368 41 H 3.397458 3.875450 3.394678 2.145334 1.084138 42 H 8.274569 9.426962 9.545313 8.537752 7.251525 43 H 7.692391 8.945963 9.315555 8.519766 7.195787 31 32 33 34 35 31 C 0.000000 32 H 15.311219 0.000000 33 H 12.847180 4.163275 0.000000 34 H 11.974900 5.254463 3.866751 0.000000 35 H 13.317153 6.117733 7.321233 4.259974 0.000000 36 H 8.631186 6.772952 5.423956 4.496410 5.819935 37 H 6.596958 10.690571 7.228401 6.978043 10.093906 38 H 4.576534 12.478708 9.237537 8.857253 11.468496 39 H 2.672243 14.613591 11.579226 11.031979 13.179386 40 H 2.674323 13.300197 11.377418 10.274713 11.080489 41 H 4.593378 10.884195 8.954458 7.862956 8.952009 42 H 10.869119 4.586269 3.826810 4.547718 6.139392 43 H 10.690778 5.129872 2.755393 4.522603 7.238502 36 37 38 39 40 36 H 0.000000 37 H 5.532578 0.000000 38 H 6.600310 2.214742 0.000000 39 H 8.321343 4.659880 2.451077 0.000000 40 H 6.552139 6.331648 4.961028 4.306419 0.000000 41 H 4.121591 4.803629 4.303303 4.959648 2.477746 42 H 2.662333 7.048984 8.438882 10.354109 8.883677 43 H 3.317184 6.026456 7.641936 9.760180 9.060569 41 42 43 41 H 0.000000 42 H 6.524805 0.000000 43 H 6.697819 1.782158 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3161120 0.0584762 0.0553330 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 2804.8875824228 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.020537 0.004444 0.002051 Rot= 1.000000 -0.000012 0.000160 0.000942 Ang= -0.11 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2147 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3181 3058. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.01010 SCF Done: E(RPBE1PBE) = -1753.10297617 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0070 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 0.000367397 -0.000601410 -0.000963096 2 9 0.000449638 0.000471485 0.000408963 3 9 -0.000187310 -0.000107256 0.000550823 4 8 0.000293462 -0.000860741 0.000721697 5 1 -0.000263504 0.000077877 0.000068509 6 7 0.000124132 0.000464359 0.000781119 7 7 0.000581171 -0.000597227 -0.000262040 8 7 -0.000483271 -0.000129271 0.001310842 9 7 0.000097009 -0.000008139 0.000264356 10 7 0.000040255 -0.000651722 0.000049670 11 6 -0.000408093 0.000430773 -0.000989309 12 6 0.000121780 -0.000290370 -0.000413166 13 6 0.000271171 0.000049863 -0.000477699 14 6 0.000462026 0.001334009 -0.001121263 15 6 -0.000147654 -0.000950543 0.000276742 16 6 -0.000122237 0.000201410 0.000319609 17 6 -0.000430734 -0.000617947 -0.000154897 18 6 0.000092649 0.000775093 0.000052439 19 6 -0.000052892 -0.001236649 -0.000104053 20 6 -0.000005692 0.000812915 -0.000359560 21 6 -0.000401885 0.000017931 0.000610834 22 6 -0.000299661 0.000590963 0.000125062 23 6 -0.000259265 0.000244352 0.000373401 24 6 0.000229963 -0.000043572 -0.000630352 25 6 0.000092195 -0.000310756 -0.000042394 26 6 -0.000107662 0.000208702 0.000212888 27 6 0.000141683 -0.000115491 -0.000565022 28 6 -0.000073451 -0.000475775 0.000492737 29 6 0.000072503 -0.000206886 -0.000227272 30 6 -0.000120364 0.000364128 0.000325196 31 6 -0.000022890 0.001301237 -0.000308483 32 1 0.000049599 0.000037384 -0.000085095 33 1 -0.000044201 -0.000082375 0.000058174 34 1 0.000032312 -0.000076468 -0.000340172 35 1 0.000058385 0.000039863 0.000013823 36 1 0.000029737 0.000143029 -0.000073947 37 1 -0.000042931 0.000064450 0.000053351 38 1 0.000026578 -0.000107988 -0.000049240 39 1 -0.000009664 -0.000021605 0.000066704 40 1 -0.000021645 0.000083675 0.000062968 41 1 0.000032462 -0.000049013 -0.000039975 42 1 -0.000063876 -0.000035965 0.000000499 43 1 -0.000097227 -0.000136331 0.000006628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334009 RMS 0.000421026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371176 RMS 0.000293747 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= -2.49D-04 DEPred=-2.80D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 4.2426D-01 2.8185D-01 Trust test= 8.91D-01 RLast= 9.40D-02 DXMaxT set to 2.82D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00817 0.01137 0.01146 0.01194 Eigenvalues --- 0.01401 0.01445 0.01560 0.01582 0.01692 Eigenvalues --- 0.01721 0.01796 0.01831 0.01933 0.02039 Eigenvalues --- 0.02062 0.02078 0.02078 0.02107 0.02139 Eigenvalues --- 0.02147 0.02167 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02255 0.02295 Eigenvalues --- 0.02322 0.02369 0.02452 0.02504 0.02525 Eigenvalues --- 0.02608 0.03541 0.04526 0.05489 0.06761 Eigenvalues --- 0.07272 0.08212 0.09396 0.11733 0.12809 Eigenvalues --- 0.15978 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16089 Eigenvalues --- 0.16176 0.17019 0.19252 0.22000 0.22055 Eigenvalues --- 0.22899 0.23014 0.23474 0.23585 0.23746 Eigenvalues --- 0.23832 0.23950 0.24555 0.24943 0.24971 Eigenvalues --- 0.24977 0.24995 0.24999 0.24999 0.25724 Eigenvalues --- 0.27000 0.27637 0.28096 0.28897 0.34333 Eigenvalues --- 0.34557 0.34672 0.34952 0.34995 0.35300 Eigenvalues --- 0.35361 0.35379 0.35437 0.35511 0.35595 Eigenvalues --- 0.35619 0.35790 0.35797 0.35878 0.37072 Eigenvalues --- 0.39915 0.41023 0.41692 0.42460 0.42658 Eigenvalues --- 0.43709 0.44192 0.44644 0.45495 0.45767 Eigenvalues --- 0.46339 0.46713 0.46767 0.46856 0.48261 Eigenvalues --- 0.48635 0.49422 0.51656 0.52028 0.52500 Eigenvalues --- 0.53518 0.54083 0.54390 0.55864 0.57379 Eigenvalues --- 0.59558 0.63210 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30021844D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86207 0.13793 Iteration 1 RMS(Cart)= 0.01154894 RMS(Int)= 0.00018010 Iteration 2 RMS(Cart)= 0.00018685 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34077 0.00032 -0.00052 0.00222 0.00170 3.34247 R2 3.17462 0.00041 -0.00062 0.00205 0.00143 3.17606 R3 2.54756 -0.00076 0.00031 -0.00151 -0.00119 2.54637 R4 2.59503 0.00014 0.00006 0.00095 0.00101 2.59604 R5 1.82587 0.00024 -0.00032 0.00129 0.00096 1.82684 R6 2.65400 0.00071 -0.00030 0.00175 0.00145 2.65545 R7 2.56691 -0.00004 0.00008 -0.00035 -0.00026 2.56665 R8 2.49556 -0.00005 0.00010 -0.00023 -0.00013 2.49543 R9 2.55130 0.00049 -0.00014 0.00104 0.00091 2.55221 R10 2.49459 -0.00006 0.00001 -0.00006 -0.00005 2.49454 R11 2.54228 0.00016 -0.00016 0.00058 0.00042 2.54270 R12 2.72334 -0.00036 0.00019 -0.00112 -0.00093 2.72242 R13 2.53665 -0.00032 -0.00000 -0.00011 -0.00011 2.53655 R14 2.52526 -0.00049 0.00000 -0.00105 -0.00104 2.52422 R15 2.19611 -0.00020 0.00006 -0.00029 -0.00023 2.19588 R16 2.04414 0.00010 -0.00007 0.00041 0.00034 2.04448 R17 2.04127 0.00010 -0.00007 0.00042 0.00034 2.04161 R18 2.92646 0.00003 0.00022 -0.00048 -0.00026 2.92620 R19 2.05562 -0.00005 -0.00020 0.00060 0.00040 2.05602 R20 2.06469 0.00003 -0.00017 0.00053 0.00036 2.06505 R21 2.95537 -0.00061 0.00118 -0.00512 -0.00394 2.95143 R22 2.79052 -0.00003 -0.00041 0.00169 0.00127 2.79179 R23 2.64221 0.00004 -0.00011 0.00041 0.00030 2.64251 R24 2.63660 0.00005 0.00062 -0.00145 -0.00083 2.63578 R25 2.61966 0.00009 -0.00012 0.00049 0.00037 2.62003 R26 2.04739 0.00008 -0.00004 0.00033 0.00029 2.04768 R27 2.63684 0.00021 0.00007 -0.00021 -0.00013 2.63670 R28 2.62020 -0.00067 0.00027 -0.00105 -0.00078 2.61942 R29 2.06059 -0.00003 0.00001 0.00001 0.00002 2.06060 R30 2.59001 -0.00059 0.00011 -0.00071 -0.00061 2.58940 R31 2.61052 -0.00082 -0.00019 -0.00090 -0.00109 2.60943 R32 2.05107 0.00013 -0.00009 0.00024 0.00015 2.05122 R33 2.65781 -0.00010 0.00022 -0.00024 -0.00002 2.65779 R34 2.04443 -0.00002 -0.00003 0.00006 0.00004 2.04447 R35 2.77860 -0.00003 0.00004 -0.00022 -0.00018 2.77843 R36 2.64747 -0.00012 0.00009 -0.00045 -0.00036 2.64710 R37 2.64810 0.00024 0.00008 0.00014 0.00021 2.64832 R38 2.61901 -0.00023 -0.00002 -0.00025 -0.00027 2.61874 R39 2.04911 0.00012 -0.00012 0.00055 0.00043 2.04954 R40 2.64670 0.00018 0.00007 0.00002 0.00009 2.64679 R41 2.04884 0.00007 -0.00008 0.00034 0.00026 2.04911 R42 2.64865 -0.00004 0.00007 -0.00026 -0.00019 2.64846 R43 2.70187 -0.00002 -0.00010 0.00030 0.00020 2.70207 R44 2.61694 -0.00022 -0.00007 -0.00011 -0.00017 2.61677 R45 2.04911 0.00009 -0.00007 0.00036 0.00029 2.04940 R46 2.04872 0.00000 -0.00006 0.00018 0.00012 2.04885 A1 1.55602 -0.00058 -0.00010 -0.00099 -0.00109 1.55492 A2 1.90996 -0.00024 0.00077 -0.00320 -0.00242 1.90754 A3 1.78559 0.00065 -0.00039 0.00302 0.00263 1.78822 A4 1.78388 0.00063 -0.00044 0.00336 0.00292 1.78680 A5 1.91751 -0.00046 0.00033 -0.00209 -0.00176 1.91574 A6 2.11367 0.00016 0.00009 0.00021 0.00030 2.11396 A7 2.25128 0.00030 -0.00040 0.00187 0.00147 2.25276 A8 1.95756 -0.00039 -0.00037 -0.00018 -0.00054 1.95701 A9 2.01238 -0.00071 0.00046 -0.00373 -0.00327 2.00911 A10 2.15050 0.00035 -0.00020 0.00175 0.00154 2.15204 A11 2.12030 0.00036 -0.00027 0.00197 0.00170 2.12200 A12 1.92538 -0.00011 0.00004 -0.00054 -0.00050 1.92488 A13 2.21681 0.00007 0.00009 0.00001 0.00010 2.21691 A14 2.14099 0.00004 -0.00013 0.00053 0.00040 2.14139 A15 1.95399 -0.00004 -0.00018 0.00025 0.00007 1.95406 A16 1.87791 0.00009 0.00045 -0.00029 0.00016 1.87807 A17 1.90891 -0.00002 -0.00058 0.00105 0.00047 1.90939 A18 1.92277 0.00002 0.00060 -0.00152 -0.00092 1.92185 A19 1.88656 -0.00011 -0.00006 -0.00082 -0.00087 1.88569 A20 1.91363 0.00006 -0.00025 0.00139 0.00114 1.91477 A21 1.83754 -0.00027 -0.00065 0.00157 0.00092 1.83846 A22 1.95639 0.00043 0.00016 0.00062 0.00078 1.95717 A23 1.96220 -0.00033 -0.00121 -0.00119 -0.00240 1.95980 A24 1.93078 0.00029 0.00090 -0.00050 0.00041 1.93119 A25 1.93256 0.00041 0.00011 0.00095 0.00106 1.93362 A26 1.84634 -0.00048 0.00070 -0.00142 -0.00072 1.84562 A27 2.08940 0.00105 -0.00113 0.00446 0.00333 2.09273 A28 2.13240 -0.00104 0.00158 -0.00529 -0.00371 2.12868 A29 2.06012 -0.00001 -0.00041 0.00070 0.00030 2.06042 A30 2.07193 -0.00018 0.00014 -0.00087 -0.00073 2.07120 A31 2.13770 0.00032 -0.00021 0.00145 0.00124 2.13894 A32 2.07239 -0.00015 0.00012 -0.00088 -0.00076 2.07163 A33 2.06334 0.00009 -0.00021 0.00070 0.00048 2.06382 A34 2.09042 -0.00017 0.00021 -0.00120 -0.00100 2.08942 A35 2.12823 0.00009 0.00002 0.00062 0.00064 2.12887 A36 2.08331 -0.00027 0.00040 -0.00114 -0.00074 2.08257 A37 2.05789 0.00019 -0.00024 0.00092 0.00067 2.05856 A38 2.14080 0.00007 -0.00014 0.00023 0.00009 2.14088 A39 2.06406 0.00049 -0.00078 0.00164 0.00086 2.06493 A40 2.04414 -0.00027 0.00062 -0.00237 -0.00175 2.04238 A41 2.08369 0.00038 -0.00132 0.00343 0.00210 2.08580 A42 2.15467 -0.00010 0.00065 -0.00084 -0.00019 2.15448 A43 2.23138 -0.00127 -0.00091 -0.00183 -0.00274 2.22863 A44 2.04095 0.00054 0.00061 0.00028 0.00089 2.04183 A45 2.01085 0.00073 0.00031 0.00154 0.00185 2.01270 A46 1.96707 0.00058 0.00040 0.00034 0.00074 1.96781 A47 2.19208 -0.00101 -0.00059 -0.00092 -0.00151 2.19057 A48 2.12261 0.00044 0.00015 0.00073 0.00088 2.12348 A49 1.94998 0.00009 0.00018 -0.00014 0.00005 1.95003 A50 2.09857 0.00005 -0.00031 0.00117 0.00086 2.09942 A51 2.23460 -0.00013 0.00013 -0.00105 -0.00091 2.23369 A52 1.99409 0.00031 -0.00012 0.00096 0.00085 1.99494 A53 2.10169 -0.00021 0.00019 -0.00088 -0.00069 2.10100 A54 2.18737 -0.00010 -0.00009 -0.00008 -0.00016 2.18720 A55 2.12122 0.00004 -0.00026 0.00087 0.00060 2.12183 A56 2.07989 -0.00000 0.00009 -0.00033 -0.00024 2.07965 A57 2.08208 -0.00004 0.00017 -0.00054 -0.00037 2.08171 A58 2.10410 -0.00002 -0.00011 0.00020 0.00009 2.10419 A59 2.10967 -0.00003 0.00017 -0.00053 -0.00036 2.10930 A60 2.06940 0.00005 -0.00006 0.00033 0.00028 2.06967 A61 2.08850 0.00012 -0.00014 0.00072 0.00058 2.08908 A62 2.09916 -0.00003 -0.00014 0.00032 0.00018 2.09935 A63 2.09552 -0.00009 0.00028 -0.00105 -0.00077 2.09476 A64 2.09874 -0.00012 0.00031 -0.00117 -0.00086 2.09788 A65 2.09159 0.00032 -0.00007 0.00107 0.00100 2.09259 A66 2.09286 -0.00020 -0.00024 0.00010 -0.00014 2.09272 A67 2.08756 0.00004 -0.00023 0.00074 0.00051 2.08807 A68 2.09506 -0.00007 0.00029 -0.00109 -0.00080 2.09426 A69 2.10057 0.00003 -0.00006 0.00035 0.00029 2.10086 A70 2.10538 0.00003 0.00000 0.00005 0.00005 2.10544 A71 2.08032 -0.00008 0.00025 -0.00099 -0.00074 2.07958 A72 2.09748 0.00006 -0.00025 0.00094 0.00069 2.09817 A73 3.15747 -0.00137 -0.00321 -0.04541 -0.04862 3.10884 A74 3.14200 -0.00004 -0.00017 -0.00116 -0.00132 3.14068 D1 -0.00902 0.00011 0.00187 -0.00125 0.00062 -0.00840 D2 3.07560 0.00013 0.00105 0.00189 0.00293 3.07853 D3 0.00389 -0.00011 -0.00201 0.00174 -0.00026 0.00363 D4 3.13695 -0.00004 -0.00036 -0.00045 -0.00081 3.13614 D5 -2.88270 -0.00014 -0.00251 0.00656 0.00405 -2.87865 D6 -0.78248 0.00028 -0.00174 0.00729 0.00555 -0.77693 D7 1.29487 -0.00027 -0.00156 0.00507 0.00351 1.29838 D8 -0.00089 0.00023 0.00106 0.00299 0.00405 0.00316 D9 3.13716 -0.00005 -0.00012 -0.00114 -0.00126 3.13590 D10 -0.00386 -0.00009 -0.00031 -0.00137 -0.00168 -0.00554 D11 3.14001 -0.00010 0.00002 -0.00275 -0.00273 3.13728 D12 -0.00721 0.00018 0.00105 0.00219 0.00324 -0.00396 D13 -3.11129 0.00014 0.00049 0.00254 0.00303 -3.10826 D14 0.00505 -0.00025 -0.00133 -0.00326 -0.00459 0.00046 D15 -3.13307 0.00001 -0.00017 0.00079 0.00062 -3.13245 D16 0.00732 -0.00006 -0.00048 -0.00053 -0.00100 0.00631 D17 -3.13643 -0.00005 -0.00079 0.00079 -0.00001 -3.13644 D18 3.10759 -0.00002 0.00015 -0.00097 -0.00081 3.10678 D19 -0.03616 -0.00001 -0.00016 0.00035 0.00019 -0.03598 D20 1.78051 0.00011 0.00133 -0.00183 -0.00050 1.78002 D21 -0.33457 0.00005 0.00040 0.00009 0.00049 -0.33407 D22 -2.41212 -0.00007 0.00076 -0.00199 -0.00122 -2.41334 D23 -1.31569 0.00008 0.00063 -0.00131 -0.00067 -1.31636 D24 2.85242 0.00002 -0.00030 0.00061 0.00032 2.85273 D25 0.77487 -0.00009 0.00007 -0.00147 -0.00140 0.77346 D26 0.01178 -0.00008 -0.00118 0.00036 -0.00082 0.01097 D27 -3.07541 -0.00005 -0.00036 -0.00257 -0.00294 -3.07835 D28 -0.00892 0.00000 -0.00037 0.00100 0.00063 -0.00829 D29 -3.14089 0.00003 0.00034 0.00011 0.00045 -3.14044 D30 1.15014 0.00018 -0.00112 -0.00377 -0.00489 1.14525 D31 -0.96686 -0.00033 -0.00141 -0.00520 -0.00661 -0.97347 D32 -3.00807 -0.00017 -0.00291 -0.00372 -0.00663 -3.01470 D33 -3.04408 0.00028 -0.00027 -0.00500 -0.00526 -3.04934 D34 1.12210 -0.00023 -0.00056 -0.00642 -0.00698 1.11512 D35 -0.91911 -0.00006 -0.00206 -0.00494 -0.00700 -0.92611 D36 -0.95346 0.00030 -0.00025 -0.00470 -0.00495 -0.95841 D37 -3.07046 -0.00021 -0.00055 -0.00612 -0.00667 -3.07713 D38 1.17152 -0.00005 -0.00204 -0.00465 -0.00669 1.16483 D39 -0.02714 -0.00044 -0.00252 0.00049 -0.00203 -0.02918 D40 -3.11350 -0.00053 -0.00345 0.00332 -0.00013 -3.11363 D41 2.01799 -0.00032 -0.00264 0.00251 -0.00013 2.01786 D42 -1.06837 -0.00041 -0.00358 0.00535 0.00178 -1.06660 D43 -2.17150 0.00004 -0.00159 0.00254 0.00094 -2.17055 D44 1.02533 -0.00005 -0.00253 0.00537 0.00285 1.02818 D45 0.10850 -0.00024 -0.00186 -0.00209 -0.00395 0.10454 D46 -3.02865 -0.00020 -0.00247 0.00099 -0.00147 -3.03013 D47 -1.94149 0.00005 -0.00035 -0.00392 -0.00427 -1.94576 D48 1.20455 0.00009 -0.00095 -0.00084 -0.00179 1.20276 D49 2.24915 -0.00023 -0.00192 -0.00299 -0.00491 2.24424 D50 -0.88799 -0.00019 -0.00252 0.00009 -0.00243 -0.89042 D51 -3.11019 0.00003 -0.00065 0.00213 0.00148 -3.10871 D52 -0.02107 -0.00014 0.00066 -0.00477 -0.00411 -0.02518 D53 -0.02156 0.00007 0.00031 -0.00078 -0.00048 -0.02204 D54 3.06756 -0.00009 0.00161 -0.00768 -0.00607 3.06149 D55 0.05694 -0.00034 0.00150 -0.00872 -0.00721 0.04973 D56 -3.12472 0.00003 0.00037 -0.00245 -0.00209 -3.12680 D57 -3.03030 -0.00046 0.00060 -0.00604 -0.00544 -3.03574 D58 0.07122 -0.00009 -0.00053 0.00022 -0.00031 0.07091 D59 3.13877 -0.00009 -0.00034 -0.00080 -0.00114 3.13763 D60 -0.05556 0.00001 -0.00003 0.00173 0.00170 -0.05386 D61 0.04765 0.00006 -0.00159 0.00577 0.00418 0.05183 D62 3.13651 0.00015 -0.00128 0.00829 0.00702 -3.13966 D63 -3.10857 0.00002 0.00032 0.00042 0.00074 -3.10784 D64 0.08404 0.00005 -0.00004 0.00036 0.00032 0.08436 D65 0.08655 -0.00008 0.00001 -0.00220 -0.00219 0.08436 D66 -3.00403 -0.00005 -0.00035 -0.00226 -0.00260 -3.00663 D67 -0.03750 0.00007 -0.00023 0.00159 0.00136 -0.03613 D68 3.05054 0.00005 0.00015 0.00167 0.00182 3.05236 D69 3.05955 0.00038 -0.00061 0.00564 0.00503 3.06458 D70 -0.04111 0.00002 0.00050 -0.00063 -0.00013 -0.04124 D71 0.08567 -0.00012 -0.00004 -0.00367 -0.00371 0.08196 D72 -3.11765 -0.00010 -0.00093 -0.00029 -0.00122 -3.11887 D73 -3.06030 -0.00016 0.00055 -0.00671 -0.00616 -3.06646 D74 0.01956 -0.00014 -0.00034 -0.00333 -0.00367 0.01589 D75 0.00192 0.00008 0.00183 -0.00198 -0.00014 0.00178 D76 3.13334 0.00006 0.00108 -0.00104 0.00004 3.13338 D77 -3.13031 0.00001 0.00002 0.00042 0.00044 -3.12986 D78 0.00111 -0.00001 -0.00073 0.00136 0.00063 0.00174 D79 -3.05933 -0.00005 -0.00039 -0.00181 -0.00220 -3.06153 D80 0.08161 -0.00004 -0.00033 -0.00164 -0.00198 0.07964 D81 0.09302 -0.00002 0.00041 -0.00281 -0.00240 0.09061 D82 -3.04923 -0.00001 0.00047 -0.00265 -0.00218 -3.05141 D83 -3.13927 0.00001 -0.00005 0.00033 0.00028 -3.13899 D84 0.00878 0.00001 -0.00013 0.00053 0.00041 0.00919 D85 0.00298 -0.00000 -0.00011 0.00017 0.00005 0.00303 D86 -3.13216 -0.00000 -0.00019 0.00037 0.00018 -3.13198 D87 3.13953 -0.00001 0.00007 -0.00037 -0.00031 3.13922 D88 -0.00042 -0.00001 0.00006 -0.00056 -0.00050 -0.00093 D89 -0.00271 0.00000 0.00013 -0.00021 -0.00009 -0.00279 D90 3.14053 -0.00000 0.00012 -0.00040 -0.00028 3.14025 D91 -0.00110 0.00000 0.00001 0.00000 0.00001 -0.00109 D92 -3.14066 0.00000 -0.00001 0.00010 0.00009 -3.14057 D93 3.13418 -0.00000 0.00008 -0.00020 -0.00011 3.13407 D94 -0.00538 0.00000 0.00006 -0.00010 -0.00004 -0.00541 D95 -0.00109 0.00000 0.00008 -0.00013 -0.00005 -0.00114 D96 3.14134 0.00000 0.00004 -0.00009 -0.00004 3.14129 D97 3.13848 0.00000 0.00010 -0.00022 -0.00012 3.13835 D98 -0.00228 -0.00000 0.00007 -0.00018 -0.00012 -0.00240 D99 0.00136 -0.00000 -0.00007 0.00008 0.00002 0.00138 D100 -3.14117 -0.00000 -0.00005 0.00013 0.00008 -3.14109 D101 -3.14107 -0.00000 -0.00003 0.00004 0.00001 -3.14105 D102 -0.00041 0.00000 -0.00002 0.00009 0.00007 -0.00034 D103 0.00055 -0.00000 -0.00004 0.00009 0.00005 0.00060 D104 3.14049 0.00001 -0.00003 0.00028 0.00025 3.14073 D105 -3.14010 -0.00000 -0.00005 0.00004 -0.00001 -3.14011 D106 -0.00017 0.00000 -0.00004 0.00023 0.00019 0.00002 Item Value Threshold Converged? Maximum Force 0.001371 0.000002 NO RMS Force 0.000294 0.000001 NO Maximum Displacement 0.101857 0.000006 NO RMS Displacement 0.011566 0.000004 NO Predicted change in Energy=-6.523441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191469 5.355392 7.723112 2 9 0 -0.362598 7.438317 1.474889 3 9 0 2.980876 10.140654 4.802728 4 8 0 2.719874 5.923299 5.041376 5 1 0 1.773799 5.732819 4.984745 6 7 0 5.162918 6.082993 1.634927 7 7 0 4.906613 8.143883 2.527228 8 7 0 4.744613 7.193424 3.472966 9 7 0 1.878036 7.726881 8.744903 10 7 0 -0.101894 9.115861 15.955288 11 6 0 5.155157 7.428026 1.446338 12 6 0 4.895886 5.974491 2.923611 13 6 0 4.409916 7.542682 4.829963 14 6 0 2.909054 7.312642 5.133738 15 6 0 2.015594 8.096903 4.120833 16 6 0 1.184427 7.399272 3.238867 17 6 0 0.431866 8.119404 2.323804 18 6 0 0.432976 9.514506 2.301282 19 6 0 1.282899 10.206439 3.149948 20 6 0 2.064465 9.486844 4.015358 21 6 0 2.557736 7.838420 6.468916 22 6 0 2.200158 7.119276 7.592178 23 6 0 1.764471 5.504401 9.341819 24 6 0 1.639291 6.851725 9.725390 25 6 0 1.268574 7.322303 11.068094 26 6 0 1.105210 6.432807 12.137819 27 6 0 0.752404 6.898972 13.394240 28 6 0 0.558910 8.271414 13.595985 29 6 0 0.722426 9.170160 12.533098 30 6 0 1.074826 8.693761 11.281559 31 6 0 0.194450 8.757064 14.890531 32 1 0 5.345189 7.894737 0.488969 33 1 0 4.804290 5.061752 3.494336 34 1 0 1.145281 6.316849 3.207542 35 1 0 -0.277404 10.015543 1.642992 36 1 0 2.572966 8.916612 6.593392 37 1 0 1.612558 4.622282 9.949491 38 1 0 1.257427 5.367399 12.003532 39 1 0 0.628062 6.206504 14.219359 40 1 0 0.572213 10.232205 12.693193 41 1 0 1.203016 9.380585 10.452503 42 1 0 4.664051 8.590981 4.972197 43 1 0 4.992951 6.925515 5.517958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064144 0.000000 3 F 5.661320 5.436539 0.000000 4 O 2.791673 4.951439 4.232158 0.000000 5 H 2.795631 4.448821 4.573748 0.966720 0.000000 6 N 6.813583 5.691559 5.591143 4.194980 4.778078 7 N 6.491910 5.419394 3.587960 4.004218 4.654798 8 N 5.287783 5.489617 3.683097 2.858793 3.639310 9 N 2.601203 7.612938 4.752189 4.204488 4.257457 10 N 9.336453 14.579577 11.616078 11.716156 11.632541 11 C 7.244111 5.517839 4.832308 4.595552 5.179539 12 C 5.543678 5.647410 4.955326 3.036869 3.748880 13 C 4.251594 5.834750 2.965191 2.350178 3.201355 14 C 3.324246 4.909856 2.848224 1.405203 1.951113 15 C 4.530257 3.618088 2.360861 2.463324 2.528577 16 C 5.029914 2.346578 3.631537 2.790185 2.484455 17 C 6.315734 1.347482 4.089984 4.176489 3.818007 18 C 7.055973 2.372008 3.625063 5.063080 4.827000 19 C 6.728445 3.629874 2.370471 4.897722 4.860117 20 C 5.552699 4.067073 1.373764 3.765784 3.888046 21 C 2.805813 5.799030 2.873241 2.394128 2.692745 22 C 1.768758 6.640086 4.185604 2.864797 2.983749 23 C 1.680697 8.375742 6.601351 4.425165 4.363067 24 C 2.559889 8.510137 6.070380 4.895879 4.872757 25 C 3.988656 9.731586 7.080247 6.354905 6.307840 26 C 4.672304 10.810347 8.430292 7.295632 7.218273 27 C 6.051053 11.983533 9.449268 8.636737 8.551186 28 C 6.757150 12.184589 9.310282 9.130430 9.059464 29 C 6.312409 11.245468 8.111787 8.405820 8.360523 30 C 5.005412 9.990651 6.906648 7.022930 6.993255 31 C 8.181159 13.491807 10.556622 10.555276 10.476880 32 H 8.290178 5.810266 5.407645 5.612776 6.135203 33 H 4.979519 6.035144 5.552655 2.735029 3.443185 34 H 4.733844 2.556067 4.531612 2.448912 1.973468 35 H 8.048614 2.584107 4.540481 6.105665 5.806588 36 H 3.755542 6.082924 2.207067 3.374946 3.655537 37 H 2.414405 9.146048 7.669022 5.196960 5.089990 38 H 4.381161 10.851982 8.809416 7.135783 7.047237 39 H 6.735715 12.842129 10.473118 9.417604 9.317467 40 H 7.148916 11.598709 8.250423 9.040433 9.006024 41 H 4.962740 9.317784 5.971469 6.598029 6.597603 42 H 4.914288 6.231132 2.294185 3.301687 4.064825 43 H 3.895677 6.729880 3.859679 2.529515 3.474159 6 7 8 9 10 6 N 0.000000 7 N 2.260345 0.000000 8 N 2.187789 1.350569 0.000000 9 N 8.002786 6.928611 6.024547 0.000000 10 N 15.556004 14.364632 13.527482 7.605198 0.000000 11 C 1.358212 1.320056 2.081058 8.006115 15.524013 12 C 1.320525 2.205334 1.345538 6.787174 14.306313 13 C 3.592486 2.431201 1.440640 4.665952 12.108021 14 C 4.339772 3.387492 2.478237 3.778241 11.376438 15 C 4.487896 3.301481 2.946787 4.640890 12.065502 16 C 4.487049 3.862065 3.573808 5.559213 12.896071 17 C 5.196573 4.479436 4.558268 6.593633 13.678274 18 C 5.881467 4.684345 5.034926 6.841348 13.670291 19 C 5.861112 4.215830 4.600659 6.148651 12.926087 20 C 5.181994 3.477913 3.568916 5.049834 12.140538 21 C 5.765063 4.598634 3.764860 2.377930 9.934623 22 C 6.733548 5.833390 4.842279 1.342282 8.900977 23 C 8.442772 7.954783 6.795402 2.304045 7.762985 24 C 8.857905 8.009906 6.989463 1.335759 6.853441 25 C 10.280391 9.319695 8.353767 2.435640 5.383279 26 C 11.264906 10.475777 9.428864 3.712650 4.819642 27 C 12.585702 11.700393 10.698417 4.854772 3.493335 28 C 13.002037 11.892693 11.007165 5.056639 2.591537 29 C 12.166294 10.893948 10.107991 4.215318 3.520487 30 C 10.797505 9.572005 8.757425 2.831012 4.838034 31 C 14.406504 13.245064 12.389905 6.454803 1.162008 32 H 2.151478 2.099743 3.123582 8.955991 16.442897 33 H 2.151499 3.231919 2.132614 6.575283 13.992204 34 H 4.320788 4.236567 3.714031 5.760858 13.110871 35 H 6.712832 5.582026 6.044321 7.766662 14.341619 36 H 6.270855 4.751495 4.174026 2.554876 9.738566 37 H 9.158096 8.851128 7.639759 3.340665 7.694231 38 H 11.102833 10.527381 9.394966 4.070746 5.613831 39 H 13.377148 12.600212 11.550107 5.817529 3.465638 40 H 12.671850 11.246998 10.566727 4.854978 3.513104 41 H 10.212961 8.834933 8.126532 2.471090 5.661582 42 H 4.204312 2.497320 2.051183 4.768842 11.984073 43 H 3.977016 3.230532 2.077364 4.556102 11.819176 11 12 13 14 15 11 C 0.000000 12 C 2.088617 0.000000 13 C 3.466619 2.515863 0.000000 14 C 4.319168 3.259265 1.548478 0.000000 15 C 4.178178 3.772805 2.557890 1.561830 0.000000 16 C 4.356683 3.988022 3.599435 2.563666 1.398354 17 C 4.853600 4.988777 4.736911 3.831848 2.395416 18 C 5.232907 5.730320 5.108656 4.359125 2.797328 19 C 5.061249 5.569047 4.438049 3.867022 2.435077 20 C 4.515636 4.641711 3.153488 2.586747 1.394794 21 C 5.669331 4.637927 2.490823 1.477351 2.423680 22 C 6.826323 5.511170 3.562602 2.565902 3.611102 23 C 8.805436 7.156824 5.613360 4.720990 5.834622 24 C 9.013109 7.592045 5.667362 4.786231 5.753532 25 C 10.377614 9.017016 6.987909 6.156934 7.030112 26 C 11.476075 9.974011 8.096769 7.285953 8.238330 27 C 12.744273 11.298547 9.334806 8.547406 9.435399 28 C 13.017323 11.746692 9.602314 8.834706 9.588059 29 C 12.066498 10.953187 8.693938 7.936135 8.578483 30 C 10.723001 9.583853 7.353292 6.562590 7.246881 31 C 14.391709 13.154976 10.975423 10.229880 10.942521 32 H 1.081890 3.133162 4.454537 5.277070 4.931279 33 H 3.149072 1.080374 2.845074 3.368393 4.169109 34 H 4.518368 3.776885 3.846135 2.795126 2.181774 35 H 6.020517 6.688274 6.184075 5.444676 3.883132 36 H 5.947752 5.245887 2.893398 2.194599 2.663856 37 H 9.629425 7.872211 6.524072 5.666605 6.797697 38 H 11.440840 9.800607 8.132044 7.328431 8.376273 39 H 13.606497 12.077337 10.210218 9.432654 10.367211 40 H 12.464290 11.500739 9.153791 8.433862 8.951436 41 H 10.027108 9.051131 6.728674 5.956191 6.511387 42 H 3.745041 3.331137 1.088001 2.177213 2.825465 43 H 4.105717 2.764870 1.092777 2.154094 3.491241 16 17 18 19 20 16 C 0.000000 17 C 1.386463 0.000000 18 C 2.432685 1.395284 0.000000 19 C 2.810300 2.400518 1.386136 0.000000 20 C 2.394862 2.719675 2.366554 1.370254 0.000000 21 C 3.537237 4.666930 4.969209 4.271800 2.996760 22 C 4.478999 5.646493 6.070720 5.486834 4.291554 23 C 6.416620 7.607011 8.211150 7.789758 6.657405 24 C 6.525465 7.605812 7.978908 7.390369 6.303102 25 C 7.830057 8.820321 9.075294 8.427068 7.420227 26 C 8.951630 9.980626 10.329870 9.749548 8.730504 27 C 10.176863 11.142116 11.401612 10.778046 9.817435 28 C 10.412578 11.273922 11.363602 10.648388 9.774067 29 C 9.472709 10.267337 10.241700 9.456823 8.628630 30 C 8.146939 8.999148 9.040518 8.273729 7.376046 31 C 11.772210 12.585135 12.614270 11.879676 11.058885 32 H 5.011922 5.249556 5.480690 5.378380 5.072807 33 H 4.316559 5.462369 6.352856 6.243925 5.230636 34 H 1.083584 2.130530 3.399072 3.892449 3.397990 35 H 3.395385 2.135863 1.090424 2.177591 3.375203 36 H 3.934869 4.842441 4.833139 3.896823 2.688865 37 H 7.275125 8.472013 9.155346 8.804843 7.686490 38 H 8.997399 10.097139 10.583565 10.089742 9.023972 39 H 11.059088 12.049975 12.370185 11.788135 10.814135 40 H 9.888609 10.583377 10.417595 9.569706 8.836697 41 H 7.480808 8.262021 8.188607 7.349538 6.495400 42 H 4.066004 5.014755 5.088092 4.166831 2.911350 43 H 4.463582 5.694866 6.151687 5.489665 4.170641 21 22 23 24 25 21 C 0.000000 22 C 1.380850 0.000000 23 C 3.785562 2.420514 0.000000 24 C 3.524447 2.221879 1.406443 0.000000 25 C 4.804243 3.604311 2.555525 1.470281 0.000000 26 C 6.018475 4.725781 3.018970 2.506102 1.400787 27 C 7.218164 5.984016 4.403547 3.774819 2.420041 28 C 7.414708 6.329835 5.216097 4.261953 2.791893 29 C 6.474272 5.550001 4.970706 3.754864 2.420556 30 C 5.108049 4.166163 3.796080 2.476566 1.401429 31 C 8.795034 7.744106 6.620649 5.691798 4.221766 32 H 6.597941 7.806929 9.844196 10.006649 11.351843 33 H 4.648120 5.273255 6.605263 7.214379 8.658706 34 H 3.866105 4.580577 6.218748 6.558390 7.925554 35 H 6.005616 7.065373 9.153775 8.888680 9.923514 36 H 1.085461 2.089732 4.455413 3.865866 4.926075 37 H 4.832319 3.483845 1.081885 2.240837 2.942738 38 H 6.199090 4.839200 2.713039 2.745719 2.167214 39 H 8.152064 6.871984 5.057151 4.651306 3.403782 40 H 6.958026 6.193617 5.916530 4.623219 3.404907 41 H 4.481350 3.780115 4.071076 2.667238 2.149366 42 H 2.691297 3.885998 6.085074 5.896356 7.092162 43 H 2.769114 3.484197 5.202361 5.380982 6.695703 26 27 28 29 30 26 C 0.000000 27 C 1.385776 0.000000 28 C 2.409392 1.400621 0.000000 29 C 2.792109 2.429148 1.401503 0.000000 30 C 2.417854 2.790814 2.408549 1.384735 0.000000 31 C 3.716057 2.450042 1.429873 2.450897 3.715339 32 H 12.482402 13.734309 13.958660 12.963706 11.634193 33 H 9.501200 10.853629 11.417903 10.734983 9.367030 34 H 8.931120 10.210878 10.586968 9.761465 8.416913 35 H 11.175375 12.201039 12.108487 10.968535 9.822302 36 H 6.250142 7.323719 7.314985 6.226468 4.926764 37 H 2.885165 4.217757 5.265287 5.305709 4.317464 38 H 1.084572 2.129515 3.384839 3.876552 3.408705 39 H 2.147485 1.084340 2.158062 3.411105 3.875140 40 H 3.876590 3.410920 2.158682 1.084497 2.147589 41 H 3.396948 3.874955 3.395087 2.145722 1.084203 42 H 8.286688 9.438997 9.556359 8.546290 7.259556 43 H 7.692845 8.945321 9.312716 8.513989 7.190098 31 32 33 34 35 31 C 0.000000 32 H 15.319226 0.000000 33 H 12.836636 4.165406 0.000000 34 H 11.972926 5.245912 3.878900 0.000000 35 H 13.315544 6.119079 7.334244 4.260538 0.000000 36 H 8.632805 6.781845 5.426132 4.501225 5.817105 37 H 6.597069 10.683771 7.214522 6.967337 10.082517 38 H 4.577610 12.477275 9.223886 8.847795 11.458697 39 H 2.672798 14.615916 11.566221 11.024509 13.171699 40 H 2.673395 13.311203 11.369391 10.277938 11.084933 41 H 4.593700 10.892077 8.946373 7.866337 8.955573 42 H 10.880177 4.587814 3.828733 4.546143 6.126252 43 H 10.687625 5.133633 2.757581 4.529135 7.234658 36 37 38 39 40 36 H 0.000000 37 H 5.534172 0.000000 38 H 6.602816 2.213684 0.000000 39 H 8.323624 4.659480 2.451548 0.000000 40 H 6.552967 6.330991 4.960996 4.305643 0.000000 41 H 4.121258 4.802311 4.302826 4.959291 2.478682 42 H 2.665885 7.059435 8.451995 10.367494 8.891036 43 H 3.313209 6.030790 7.644903 9.761333 9.053238 41 42 43 41 H 0.000000 42 H 6.529623 0.000000 43 H 6.688850 1.783201 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166885 0.0584906 0.0553448 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 2805.5320653403 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000494 0.001893 -0.003182 Rot= 1.000000 -0.000139 -0.000026 -0.000048 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2852 1369. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2384 1521. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10296765 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0070 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 0.000255103 -0.000229211 -0.000096044 2 9 0.000158513 0.000091288 0.000194527 3 9 -0.000283367 0.000279465 -0.000020267 4 8 -0.000186411 -0.000455514 0.000350167 5 1 0.000200326 0.000006482 -0.000092401 6 7 -0.000144311 -0.000451057 0.000133613 7 7 -0.000128396 0.000453428 0.000065855 8 7 0.000042184 -0.000044542 -0.000176667 9 7 0.000072099 0.000023281 -0.000214204 10 7 -0.000033938 0.001297108 -0.000313532 11 6 0.000044038 -0.000141695 0.000692913 12 6 0.000103998 -0.000033768 -0.000562014 13 6 0.000305675 0.000000497 -0.000059962 14 6 0.000396544 0.000747577 -0.000497668 15 6 -0.000291831 -0.000827709 -0.000174749 16 6 0.000059942 0.000236854 0.000099989 17 6 -0.000126402 -0.000475645 -0.000136964 18 6 0.000130488 0.000601349 0.000068776 19 6 0.000193005 -0.000490964 0.000076587 20 6 -0.000351428 0.000763994 -0.000017315 21 6 -0.000196026 0.000019331 0.000215790 22 6 -0.000256401 0.000285923 0.000129595 23 6 -0.000212216 0.000171902 0.000043866 24 6 0.000201495 -0.000252545 -0.000118832 25 6 0.000033538 -0.000010516 0.000024103 26 6 -0.000064420 0.000035075 0.000167770 27 6 -0.000014412 -0.000275042 0.000211013 28 6 -0.000023566 0.001628838 -0.000496965 29 6 0.000099304 -0.000183625 -0.000320950 30 6 -0.000053520 0.000324717 0.000078454 31 6 0.000063769 -0.002774353 0.000745209 32 1 -0.000032240 -0.000023691 0.000094690 33 1 0.000025666 0.000023453 -0.000036796 34 1 -0.000037392 -0.000029779 -0.000065903 35 1 0.000014806 -0.000010823 0.000052306 36 1 0.000092113 -0.000025149 0.000002628 37 1 -0.000013400 0.000031473 -0.000015694 38 1 -0.000028475 0.000040461 0.000058808 39 1 0.000007957 -0.000005540 -0.000020317 40 1 0.000015722 0.000006385 -0.000038231 41 1 -0.000000788 -0.000033666 0.000027138 42 1 -0.000010889 -0.000267151 0.000068795 43 1 -0.000026457 -0.000026895 -0.000127118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774353 RMS 0.000390395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002918566 RMS 0.000258767 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= 8.52D-06 DEPred=-6.52D-05 R=-1.31D-01 Trust test=-1.31D-01 RLast= 5.88D-02 DXMaxT set to 1.41D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00852 0.01097 0.01153 0.01199 Eigenvalues --- 0.01314 0.01428 0.01563 0.01649 0.01693 Eigenvalues --- 0.01726 0.01796 0.01832 0.01946 0.02040 Eigenvalues --- 0.02077 0.02078 0.02083 0.02119 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02212 Eigenvalues --- 0.02212 0.02215 0.02253 0.02291 0.02301 Eigenvalues --- 0.02330 0.02451 0.02478 0.02524 0.02562 Eigenvalues --- 0.03356 0.04483 0.05448 0.06093 0.07149 Eigenvalues --- 0.07291 0.08165 0.09360 0.11544 0.12818 Eigenvalues --- 0.15528 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16178 0.17131 0.19592 0.21463 0.22093 Eigenvalues --- 0.22283 0.22990 0.23481 0.23500 0.23638 Eigenvalues --- 0.23750 0.23925 0.24406 0.24879 0.24974 Eigenvalues --- 0.24980 0.24995 0.24999 0.25437 0.25806 Eigenvalues --- 0.27269 0.27482 0.28221 0.28502 0.32913 Eigenvalues --- 0.34333 0.34576 0.34952 0.35063 0.35212 Eigenvalues --- 0.35315 0.35370 0.35384 0.35439 0.35530 Eigenvalues --- 0.35616 0.35795 0.35800 0.35880 0.36634 Eigenvalues --- 0.39903 0.41016 0.41694 0.42450 0.42878 Eigenvalues --- 0.43711 0.43809 0.44231 0.45512 0.45625 Eigenvalues --- 0.46135 0.46711 0.46757 0.46842 0.48173 Eigenvalues --- 0.48559 0.49690 0.51601 0.51987 0.52846 Eigenvalues --- 0.53416 0.54089 0.54401 0.55965 0.57285 Eigenvalues --- 0.59556 0.63454 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.29414716D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56047 0.46400 -0.02447 Iteration 1 RMS(Cart)= 0.00761544 RMS(Int)= 0.00009120 Iteration 2 RMS(Cart)= 0.00009484 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34247 0.00015 -0.00065 0.00125 0.00060 3.34307 R2 3.17606 0.00004 -0.00052 0.00072 0.00020 3.17626 R3 2.54637 -0.00026 0.00047 -0.00083 -0.00037 2.54601 R4 2.59604 -0.00007 -0.00045 0.00106 0.00060 2.59664 R5 1.82684 -0.00019 -0.00037 0.00053 0.00016 1.82700 R6 2.65545 0.00042 -0.00058 0.00122 0.00064 2.65609 R7 2.56665 0.00015 0.00010 -0.00010 -0.00000 2.56665 R8 2.49543 -0.00058 0.00004 -0.00029 -0.00025 2.49518 R9 2.55221 -0.00027 -0.00037 0.00051 0.00013 2.55234 R10 2.49454 -0.00011 0.00002 -0.00007 -0.00005 2.49449 R11 2.54270 0.00025 -0.00016 0.00038 0.00022 2.54292 R12 2.72242 -0.00017 0.00037 -0.00075 -0.00038 2.72204 R13 2.53655 -0.00022 0.00005 -0.00010 -0.00005 2.53649 R14 2.52422 0.00005 0.00046 -0.00090 -0.00044 2.52378 R15 2.19588 0.00012 0.00009 -0.00013 -0.00004 2.19584 R16 2.04448 -0.00010 -0.00014 0.00016 0.00002 2.04450 R17 2.04161 -0.00004 -0.00014 0.00020 0.00006 2.04167 R18 2.92620 0.00009 0.00008 -0.00001 0.00007 2.92626 R19 2.05602 -0.00025 -0.00014 0.00006 -0.00008 2.05595 R20 2.06505 -0.00008 -0.00013 0.00014 0.00001 2.06506 R21 2.95143 0.00032 0.00152 -0.00228 -0.00076 2.95067 R22 2.79179 0.00010 -0.00049 0.00111 0.00062 2.79241 R23 2.64251 -0.00012 -0.00011 0.00012 0.00001 2.64251 R24 2.63578 0.00081 0.00025 0.00021 0.00046 2.63624 R25 2.62003 -0.00007 -0.00014 0.00020 0.00005 2.62009 R26 2.04768 0.00003 -0.00012 0.00025 0.00013 2.04781 R27 2.63670 0.00030 0.00005 0.00002 0.00006 2.63677 R28 2.61942 -0.00034 0.00029 -0.00049 -0.00019 2.61922 R29 2.06060 -0.00005 -0.00001 0.00000 -0.00001 2.06060 R30 2.58940 -0.00046 0.00025 -0.00055 -0.00031 2.58910 R31 2.60943 -0.00017 0.00052 -0.00109 -0.00057 2.60886 R32 2.05122 -0.00002 -0.00005 -0.00003 -0.00008 2.05115 R33 2.65779 -0.00015 -0.00003 0.00015 0.00012 2.65791 R34 2.04447 -0.00003 -0.00001 -0.00000 -0.00001 2.04445 R35 2.77843 0.00013 0.00007 -0.00002 0.00005 2.77847 R36 2.64710 0.00014 0.00014 -0.00016 -0.00001 2.64709 R37 2.64832 0.00015 -0.00011 0.00029 0.00018 2.64850 R38 2.61874 -0.00018 0.00012 -0.00032 -0.00020 2.61854 R39 2.04954 -0.00005 -0.00017 0.00024 0.00007 2.04961 R40 2.64679 0.00005 -0.00005 0.00012 0.00006 2.64685 R41 2.04911 -0.00001 -0.00010 0.00016 0.00006 2.04916 R42 2.64846 0.00017 0.00007 -0.00001 0.00006 2.64852 R43 2.70207 -0.00012 -0.00007 0.00004 -0.00003 2.70204 R44 2.61677 -0.00016 0.00009 -0.00025 -0.00017 2.61660 R45 2.04940 -0.00000 -0.00012 0.00020 0.00008 2.04948 R46 2.04885 -0.00004 -0.00004 0.00004 -0.00001 2.04884 A1 1.55492 -0.00014 0.00050 -0.00097 -0.00048 1.55445 A2 1.90754 0.00007 0.00093 -0.00141 -0.00048 1.90706 A3 1.78822 -0.00034 -0.00109 0.00146 0.00038 1.78860 A4 1.78680 -0.00050 -0.00120 0.00151 0.00031 1.78711 A5 1.91574 0.00024 0.00072 -0.00094 -0.00022 1.91552 A6 2.11396 -0.00023 -0.00015 -0.00001 -0.00015 2.11381 A7 2.25276 -0.00001 -0.00058 0.00096 0.00038 2.25313 A8 1.95701 -0.00009 0.00030 -0.00063 -0.00033 1.95669 A9 2.00911 0.00051 0.00136 -0.00173 -0.00037 2.00874 A10 2.15204 -0.00023 -0.00064 0.00085 0.00021 2.15225 A11 2.12200 -0.00028 -0.00070 0.00086 0.00016 2.12216 A12 1.92488 0.00008 0.00021 -0.00030 -0.00009 1.92480 A13 2.21691 -0.00006 -0.00006 0.00003 -0.00003 2.21688 A14 2.14139 -0.00002 -0.00015 0.00027 0.00012 2.14151 A15 1.95406 -0.00016 -0.00000 -0.00026 -0.00026 1.95380 A16 1.87807 0.00012 -0.00015 0.00072 0.00057 1.87864 A17 1.90939 -0.00004 -0.00011 -0.00021 -0.00032 1.90907 A18 1.92185 0.00009 0.00030 -0.00023 0.00007 1.92192 A19 1.88569 0.00003 0.00039 -0.00077 -0.00038 1.88531 A20 1.91477 -0.00003 -0.00046 0.00079 0.00033 1.91510 A21 1.83846 -0.00040 -0.00029 -0.00031 -0.00060 1.83786 A22 1.95717 0.00005 -0.00037 0.00024 -0.00013 1.95704 A23 1.95980 0.00003 0.00127 -0.00310 -0.00183 1.95797 A24 1.93119 0.00053 -0.00034 0.00181 0.00146 1.93265 A25 1.93362 0.00014 -0.00049 0.00115 0.00066 1.93428 A26 1.84562 -0.00031 0.00019 0.00031 0.00050 1.84612 A27 2.09273 -0.00012 -0.00126 0.00147 0.00021 2.09294 A28 2.12868 0.00034 0.00135 -0.00121 0.00014 2.12883 A29 2.06042 -0.00021 -0.00006 -0.00028 -0.00034 2.06008 A30 2.07120 0.00010 0.00030 -0.00039 -0.00010 2.07110 A31 2.13894 0.00003 -0.00051 0.00084 0.00034 2.13927 A32 2.07163 -0.00012 0.00031 -0.00063 -0.00031 2.07132 A33 2.06382 -0.00007 -0.00017 0.00017 -0.00000 2.06382 A34 2.08942 0.00006 0.00040 -0.00064 -0.00024 2.08918 A35 2.12887 0.00001 -0.00029 0.00058 0.00029 2.12916 A36 2.08257 -0.00008 0.00026 -0.00029 -0.00003 2.08253 A37 2.05856 0.00005 -0.00025 0.00036 0.00011 2.05867 A38 2.14088 0.00003 -0.00001 -0.00006 -0.00007 2.14081 A39 2.06493 0.00024 -0.00024 0.00008 -0.00016 2.06477 A40 2.04238 0.00046 0.00066 -0.00058 0.00008 2.04246 A41 2.08580 -0.00041 -0.00069 0.00016 -0.00053 2.08527 A42 2.15448 -0.00004 -0.00003 0.00050 0.00046 2.15494 A43 2.22863 -0.00019 0.00137 -0.00274 -0.00137 2.22726 A44 2.04183 0.00007 -0.00050 0.00108 0.00058 2.04241 A45 2.01270 0.00011 -0.00087 0.00166 0.00079 2.01349 A46 1.96781 0.00013 -0.00040 0.00080 0.00041 1.96822 A47 2.19057 -0.00019 0.00077 -0.00150 -0.00073 2.18984 A48 2.12348 0.00007 -0.00041 0.00073 0.00032 2.12380 A49 1.95003 0.00005 -0.00006 0.00020 0.00014 1.95017 A50 2.09942 -0.00002 -0.00032 0.00054 0.00022 2.09965 A51 2.23369 -0.00004 0.00038 -0.00073 -0.00035 2.23334 A52 1.99494 0.00005 -0.00035 0.00062 0.00027 1.99521 A53 2.10100 0.00001 0.00027 -0.00037 -0.00010 2.10090 A54 2.18720 -0.00006 0.00009 -0.00026 -0.00017 2.18703 A55 2.12183 -0.00005 -0.00022 0.00030 0.00008 2.12191 A56 2.07965 0.00004 0.00009 -0.00012 -0.00003 2.07962 A57 2.08171 0.00001 0.00013 -0.00018 -0.00005 2.08166 A58 2.10419 0.00008 -0.00002 0.00012 0.00010 2.10429 A59 2.10930 0.00002 0.00013 -0.00013 -0.00000 2.10930 A60 2.06967 -0.00010 -0.00011 0.00001 -0.00010 2.06957 A61 2.08908 -0.00010 -0.00023 0.00024 0.00001 2.08909 A62 2.09935 0.00003 -0.00006 0.00012 0.00007 2.09941 A63 2.09476 0.00007 0.00029 -0.00037 -0.00008 2.09468 A64 2.09788 0.00007 0.00032 -0.00045 -0.00012 2.09776 A65 2.09259 -0.00065 -0.00043 -0.00008 -0.00050 2.09208 A66 2.09272 0.00058 0.00010 0.00052 0.00062 2.09334 A67 2.08807 0.00003 -0.00018 0.00034 0.00016 2.08823 A68 2.09426 0.00003 0.00030 -0.00043 -0.00014 2.09412 A69 2.10086 -0.00006 -0.00012 0.00009 -0.00002 2.10083 A70 2.10544 -0.00009 -0.00002 -0.00008 -0.00010 2.10533 A71 2.07958 0.00003 0.00028 -0.00042 -0.00013 2.07944 A72 2.09817 0.00005 -0.00026 0.00050 0.00024 2.09841 A73 3.10884 0.00292 0.02194 0.01542 0.03736 3.14620 A74 3.14068 0.00004 0.00061 -0.00028 0.00034 3.14102 D1 -0.00840 0.00011 -0.00061 0.00281 0.00221 -0.00619 D2 3.07853 0.00005 -0.00147 0.00347 0.00199 3.08052 D3 0.00363 -0.00012 0.00047 -0.00267 -0.00220 0.00143 D4 3.13614 -0.00004 0.00042 -0.00126 -0.00084 3.13529 D5 -2.87865 -0.00010 -0.00133 0.00390 0.00257 -2.87608 D6 -0.77693 0.00031 -0.00213 0.00603 0.00389 -0.77304 D7 1.29838 -0.00003 -0.00127 0.00444 0.00318 1.30156 D8 0.00316 -0.00008 -0.00197 0.00232 0.00035 0.00352 D9 3.13590 0.00001 0.00057 -0.00088 -0.00031 3.13559 D10 -0.00554 0.00005 0.00079 -0.00076 0.00004 -0.00550 D11 3.13728 0.00004 0.00120 -0.00159 -0.00039 3.13689 D12 -0.00396 -0.00004 -0.00161 0.00218 0.00057 -0.00340 D13 -3.10826 -0.00003 -0.00142 0.00190 0.00048 -3.10778 D14 0.00046 0.00007 0.00225 -0.00282 -0.00058 -0.00011 D15 -3.13245 -0.00001 -0.00024 0.00032 0.00008 -3.13237 D16 0.00631 -0.00000 0.00053 -0.00092 -0.00040 0.00592 D17 -3.13644 0.00001 0.00014 -0.00014 0.00001 -3.13643 D18 3.10678 -0.00002 0.00033 -0.00065 -0.00032 3.10646 D19 -0.03598 -0.00001 -0.00005 0.00014 0.00008 -0.03589 D20 1.78002 0.00008 -0.00002 0.00068 0.00066 1.78067 D21 -0.33407 -0.00001 -0.00029 0.00064 0.00035 -0.33372 D22 -2.41334 -0.00002 0.00040 -0.00060 -0.00020 -2.41354 D23 -1.31636 0.00008 0.00018 0.00039 0.00058 -1.31579 D24 2.85273 -0.00001 -0.00009 0.00036 0.00027 2.85301 D25 0.77346 -0.00001 0.00060 -0.00088 -0.00028 0.77319 D26 0.01097 -0.00007 0.00057 -0.00214 -0.00157 0.00940 D27 -3.07835 -0.00000 0.00136 -0.00268 -0.00133 -3.07967 D28 -0.00829 -0.00002 -0.00021 0.00008 -0.00013 -0.00842 D29 -3.14044 0.00002 -0.00026 0.00081 0.00055 -3.13989 D30 1.14525 0.00001 0.00235 -0.00331 -0.00096 1.14429 D31 -0.97347 -0.00010 0.00316 -0.00440 -0.00125 -0.97472 D32 -3.01470 -0.00013 0.00343 -0.00661 -0.00317 -3.01787 D33 -3.04934 0.00011 0.00236 -0.00273 -0.00037 -3.04971 D34 1.11512 0.00000 0.00317 -0.00382 -0.00066 1.11446 D35 -0.92611 -0.00003 0.00344 -0.00602 -0.00258 -0.92869 D36 -0.95841 0.00014 0.00222 -0.00238 -0.00016 -0.95857 D37 -3.07713 0.00003 0.00303 -0.00347 -0.00044 -3.07757 D38 1.16483 0.00000 0.00330 -0.00567 -0.00237 1.16246 D39 -0.02918 -0.00018 0.00134 -0.00969 -0.00835 -0.03752 D40 -3.11363 -0.00027 0.00067 -0.00942 -0.00875 -3.12238 D41 2.01786 -0.00030 0.00052 -0.00875 -0.00823 2.00963 D42 -1.06660 -0.00040 -0.00015 -0.00848 -0.00863 -1.07523 D43 -2.17055 -0.00004 -0.00013 -0.00621 -0.00634 -2.17689 D44 1.02818 -0.00013 -0.00080 -0.00594 -0.00675 1.02143 D45 0.10454 -0.00011 0.00207 -0.00390 -0.00184 0.10271 D46 -3.03013 -0.00013 0.00108 -0.00292 -0.00183 -3.03196 D47 -1.94576 0.00029 0.00194 -0.00228 -0.00034 -1.94610 D48 1.20276 0.00026 0.00095 -0.00129 -0.00034 1.20242 D49 2.24424 -0.00024 0.00250 -0.00526 -0.00276 2.24149 D50 -0.89042 -0.00026 0.00152 -0.00427 -0.00275 -0.89318 D51 -3.10871 -0.00001 -0.00054 0.00068 0.00014 -3.10857 D52 -0.02518 -0.00005 0.00169 -0.00303 -0.00134 -0.02652 D53 -0.02204 0.00009 0.00016 0.00039 0.00055 -0.02150 D54 3.06149 0.00006 0.00238 -0.00332 -0.00093 3.06055 D55 0.04973 -0.00011 0.00290 -0.00433 -0.00142 0.04831 D56 -3.12680 -0.00001 0.00085 -0.00181 -0.00096 -3.12776 D57 -3.03574 -0.00020 0.00228 -0.00412 -0.00184 -3.03758 D58 0.07091 -0.00011 0.00023 -0.00161 -0.00137 0.06954 D59 3.13763 -0.00002 0.00056 -0.00097 -0.00041 3.13722 D60 -0.05386 -0.00002 -0.00074 0.00152 0.00077 -0.05308 D61 0.05183 0.00002 -0.00155 0.00254 0.00099 0.05282 D62 -3.13966 0.00002 -0.00286 0.00503 0.00217 -3.13748 D63 -3.10784 -0.00005 -0.00038 0.00028 -0.00010 -3.10794 D64 0.08436 0.00001 -0.00013 -0.00004 -0.00017 0.08419 D65 0.08436 -0.00004 0.00096 -0.00227 -0.00131 0.08306 D66 -3.00663 0.00001 0.00121 -0.00258 -0.00138 -3.00801 D67 -0.03613 0.00004 -0.00056 0.00106 0.00050 -0.03564 D68 3.05236 -0.00002 -0.00083 0.00140 0.00058 3.05294 D69 3.06458 0.00016 -0.00210 0.00343 0.00133 3.06591 D70 -0.04124 0.00004 -0.00003 0.00087 0.00084 -0.04040 D71 0.08196 0.00003 0.00164 -0.00260 -0.00097 0.08100 D72 -3.11887 -0.00004 0.00070 -0.00190 -0.00120 -3.12007 D73 -3.06646 0.00005 0.00261 -0.00358 -0.00097 -3.06743 D74 0.01589 -0.00001 0.00167 -0.00288 -0.00120 0.01469 D75 0.00178 0.00011 -0.00026 0.00211 0.00185 0.00363 D76 3.13338 0.00007 -0.00021 0.00134 0.00113 3.13451 D77 -3.12986 0.00002 -0.00020 0.00056 0.00036 -3.12950 D78 0.00174 -0.00002 -0.00015 -0.00021 -0.00036 0.00139 D79 -3.06153 -0.00005 0.00104 -0.00300 -0.00197 -3.06349 D80 0.07964 -0.00004 0.00093 -0.00264 -0.00171 0.07792 D81 0.09061 -0.00001 0.00098 -0.00219 -0.00120 0.08941 D82 -3.05141 0.00000 0.00087 -0.00183 -0.00095 -3.05236 D83 -3.13899 0.00001 -0.00011 0.00029 0.00018 -3.13881 D84 0.00919 0.00000 -0.00016 0.00027 0.00011 0.00930 D85 0.00303 -0.00000 -0.00000 -0.00007 -0.00007 0.00296 D86 -3.13198 -0.00001 -0.00005 -0.00010 -0.00014 -3.13212 D87 3.13922 -0.00001 0.00012 -0.00029 -0.00017 3.13905 D88 -0.00093 -0.00001 0.00021 -0.00046 -0.00025 -0.00117 D89 -0.00279 0.00000 0.00002 0.00006 0.00008 -0.00271 D90 3.14025 0.00000 0.00010 -0.00010 -0.00000 3.14025 D91 -0.00109 0.00000 -0.00001 0.00004 0.00004 -0.00105 D92 -3.14057 -0.00000 -0.00004 0.00003 -0.00001 -3.14058 D93 3.13407 0.00001 0.00003 0.00007 0.00010 3.13418 D94 -0.00541 0.00000 0.00000 0.00005 0.00006 -0.00535 D95 -0.00114 -0.00000 0.00001 -0.00001 -0.00001 -0.00115 D96 3.14129 -0.00001 0.00001 -0.00012 -0.00011 3.14119 D97 3.13835 0.00000 0.00004 0.00000 0.00004 3.13839 D98 -0.00240 -0.00000 0.00004 -0.00010 -0.00006 -0.00246 D99 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D100 -3.14109 -0.00000 -0.00002 0.00003 0.00000 -3.14109 D101 -3.14105 0.00001 -0.00000 0.00011 0.00011 -3.14094 D102 -0.00034 0.00001 -0.00003 0.00013 0.00010 -0.00023 D103 0.00060 -0.00000 -0.00002 -0.00003 -0.00005 0.00056 D104 3.14073 -0.00000 -0.00010 0.00013 0.00003 3.14076 D105 -3.14011 -0.00000 0.00001 -0.00005 -0.00004 -3.14015 D106 0.00002 -0.00000 -0.00008 0.00011 0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.002919 0.000002 NO RMS Force 0.000259 0.000001 NO Maximum Displacement 0.054609 0.000006 NO RMS Displacement 0.007621 0.000004 NO Predicted change in Energy=-6.480743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191096 5.359058 7.719085 2 9 0 -0.352585 7.434248 1.467663 3 9 0 2.964075 10.147592 4.813088 4 8 0 2.721201 5.927729 5.045339 5 1 0 1.775111 5.737342 4.987183 6 7 0 5.161170 6.076880 1.638717 7 7 0 4.906929 8.140326 2.524935 8 7 0 4.744639 7.192847 3.473709 9 7 0 1.880571 7.729323 8.746118 10 7 0 -0.100419 9.144759 15.944412 11 6 0 5.153976 7.421306 1.445838 12 6 0 4.895025 5.972147 2.927760 13 6 0 4.410758 7.546679 4.829509 14 6 0 2.909947 7.317682 5.134500 15 6 0 2.014567 8.099041 4.121666 16 6 0 1.189661 7.399025 3.235714 17 6 0 0.435357 8.117411 2.320671 18 6 0 0.429065 9.512577 2.301068 19 6 0 1.272277 10.207170 3.154077 20 6 0 2.054935 9.489788 4.020081 21 6 0 2.558996 7.843857 6.469983 22 6 0 2.201259 7.123537 7.592068 23 6 0 1.761792 5.505583 9.337519 24 6 0 1.639905 6.852380 9.724216 25 6 0 1.269592 7.320523 11.067909 26 6 0 1.101886 6.428697 12.135012 27 6 0 0.749381 6.892513 13.392272 28 6 0 0.560462 8.265080 13.597705 29 6 0 0.728317 9.166149 12.537420 30 6 0 1.080372 8.692145 11.284971 31 6 0 0.196186 8.747643 14.893439 32 1 0 5.343836 7.885079 0.486996 33 1 0 4.803105 5.061011 3.501049 34 1 0 1.157537 6.316430 3.200219 35 1 0 -0.281621 10.011290 1.641351 36 1 0 2.574801 8.921936 6.595024 37 1 0 1.607417 4.622663 9.943392 38 1 0 1.250407 5.363084 11.997954 39 1 0 0.621663 6.198191 14.215353 40 1 0 0.581638 10.228293 12.700387 41 1 0 1.211941 9.380697 10.457884 42 1 0 4.665158 8.595275 4.968732 43 1 0 4.993618 6.931015 5.519009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060948 0.000000 3 F 5.654411 5.436390 0.000000 4 O 2.784477 4.951517 4.233223 0.000000 5 H 2.789163 4.448999 4.571023 0.966807 0.000000 6 N 6.804960 5.680951 5.610219 4.192943 4.774191 7 N 6.487710 5.410994 3.611017 4.003177 4.652448 8 N 5.282668 5.483081 3.700657 2.857420 3.636921 9 N 2.601803 7.619052 4.742439 4.200971 4.255432 10 N 9.340159 14.579632 11.588924 11.708997 11.627079 11 C 7.237758 5.506619 4.854552 4.594080 5.176251 12 C 5.535694 5.639772 4.971657 3.035066 3.745693 13 C 4.249968 5.831302 2.976225 2.349933 3.200811 14 C 3.321601 4.909520 2.848618 1.405541 1.951161 15 C 4.525493 3.617885 2.361396 2.463148 2.526674 16 C 5.026425 2.346437 3.631979 2.790174 2.484268 17 C 6.311418 1.347289 4.090011 4.176554 3.817061 18 C 7.050629 2.371707 3.624881 5.063205 4.824878 19 C 6.722181 3.629499 2.370242 4.897945 4.857209 20 C 5.546540 4.066476 1.374082 3.766077 3.885157 21 C 2.805322 5.802437 2.866458 2.393213 2.692689 22 C 1.769074 6.642815 4.177262 2.861140 2.981370 23 C 1.680804 8.374065 6.592739 4.418312 4.356526 24 C 2.560151 8.513475 6.060613 4.890406 4.868376 25 C 3.988876 9.736996 7.070104 6.349676 6.303748 26 C 4.672357 10.812906 8.420718 7.289486 7.212674 27 C 6.051039 11.987664 9.439427 8.630769 8.545880 28 C 6.757375 12.192696 9.300037 9.125512 9.055713 29 C 6.312687 11.256435 8.101058 8.401799 8.358144 30 C 5.005869 10.000760 6.895791 7.019069 6.991114 31 C 8.181292 13.501023 10.546779 10.550483 10.473244 32 H 8.283940 5.797772 5.431142 5.611410 6.131904 33 H 4.970236 6.028934 5.565679 2.733195 3.440169 34 H 4.733388 2.555725 4.532409 2.449613 1.977367 35 H 8.043409 2.583864 4.540158 6.105697 5.804427 36 H 3.755641 6.088729 2.197512 3.374645 3.655994 37 H 2.414643 9.142461 7.660638 5.189859 5.082779 38 H 4.381054 10.851098 8.800595 7.128879 7.040334 39 H 6.735634 12.844477 10.463615 9.411183 9.311388 40 H 7.149348 11.612646 8.239660 9.037275 9.004807 41 H 4.963199 9.330620 5.960018 6.595187 6.596951 42 H 4.915132 6.227616 2.308159 3.301612 4.064541 43 H 3.894292 6.726703 3.868300 2.528799 3.473684 6 7 8 9 10 6 N 0.000000 7 N 2.260051 0.000000 8 N 2.187710 1.350638 0.000000 9 N 8.000502 6.930431 6.024034 0.000000 10 N 15.548283 14.358439 13.520465 7.598896 0.000000 11 C 1.358211 1.320027 2.081348 8.006506 15.517332 12 C 1.320391 2.205313 1.345654 6.784385 14.298711 13 C 3.592295 2.430980 1.440440 4.666372 12.101472 14 C 4.339135 3.387404 2.477883 3.777942 11.369024 15 C 4.489464 3.304090 2.948615 4.641142 12.055870 16 C 4.480106 3.856528 3.568896 5.563363 12.892746 17 C 5.192508 4.476293 4.555680 6.597395 13.672922 18 C 5.885197 4.688758 5.037897 6.842918 13.658567 19 C 5.871891 4.228281 4.609295 6.146598 12.907582 20 C 5.193028 3.491473 3.578962 5.046293 12.122469 21 C 5.764950 4.600444 3.765436 2.377850 9.926210 22 C 6.730450 5.833553 4.840916 1.342255 8.896331 23 C 8.435266 7.952676 6.791797 2.304102 7.769328 24 C 8.853022 8.010112 6.987427 1.335525 6.853799 25 C 10.276219 9.321196 8.352492 2.435391 5.383777 26 C 11.259386 10.476717 9.427181 3.712490 4.830534 27 C 12.580747 11.702190 10.697204 4.854543 3.508303 28 C 12.998928 11.895948 11.006922 5.056444 2.591839 29 C 12.164518 10.897842 10.108196 4.214989 3.506402 30 C 10.795497 9.575243 8.757315 2.830746 4.827992 31 C 14.403878 13.249145 12.390160 6.454742 1.161989 32 H 2.151607 2.099818 3.123887 8.957207 16.436496 33 H 2.151390 3.231989 2.132813 6.570528 13.984235 34 H 4.304039 4.223807 3.702729 5.768539 13.114738 35 H 6.715919 5.585900 6.046854 7.769180 14.330431 36 H 6.272848 4.755560 4.176189 2.555677 9.727153 37 H 9.149401 8.848403 7.635759 3.340571 7.705731 38 H 11.095826 10.527170 9.392574 4.070704 5.630305 39 H 13.371373 12.601637 11.548645 5.817366 3.491892 40 H 12.671499 11.252003 10.567691 4.854722 3.487541 41 H 10.212214 8.838729 8.126828 2.470677 5.646233 42 H 4.204443 2.497514 2.051394 4.772048 11.978238 43 H 3.976718 3.230236 2.076969 4.554403 11.812659 11 12 13 14 15 11 C 0.000000 12 C 2.088829 0.000000 13 C 3.466601 2.516012 0.000000 14 C 4.318869 3.258942 1.548513 0.000000 15 C 4.180343 3.774405 2.558882 1.561428 0.000000 16 C 4.349706 3.982529 3.596866 2.563472 1.398358 17 C 4.849253 4.985915 4.735379 3.831552 2.395376 18 C 5.237329 5.733427 5.109955 4.358975 2.797584 19 C 5.074121 5.577719 4.442449 3.866934 2.435453 20 C 4.528730 4.651137 3.159233 2.586701 1.395036 21 C 5.670494 4.637636 2.491684 1.477681 2.424069 22 C 6.825199 5.507980 3.562676 2.565068 3.609730 23 C 8.800883 7.149815 5.612953 4.718828 5.830527 24 C 9.011321 7.586991 5.667260 4.784873 5.751791 25 C 10.377034 9.012431 6.988254 6.155982 7.029322 26 C 11.474456 9.968442 8.097461 7.284679 8.236306 27 C 12.743522 11.293336 9.335658 8.546322 9.434009 28 C 13.018456 11.742815 9.603236 8.834223 9.588394 29 C 12.068725 10.950281 8.694535 7.935966 8.580097 30 C 10.724636 9.580864 7.353676 6.562377 7.248271 31 C 14.393639 13.151424 10.976685 10.229672 10.943413 32 H 1.081901 3.133379 4.454500 5.276840 4.933623 33 H 3.149285 1.080407 2.845573 3.368200 4.170220 34 H 4.502235 3.763188 3.840774 2.795513 2.182033 35 H 6.024280 6.690829 6.185230 5.444604 3.883444 36 H 5.951315 5.247239 2.894670 2.195241 2.666180 37 H 9.623872 7.864386 6.523832 5.664377 6.792898 38 H 11.437712 9.794009 8.132804 7.326768 8.372891 39 H 13.605086 12.071557 10.211255 9.431405 10.365130 40 H 12.467972 11.498884 9.154449 8.434176 8.954410 41 H 10.029746 9.049093 6.728644 5.956313 6.514177 42 H 3.745387 3.331547 1.087960 2.177266 2.826553 43 H 4.105706 2.764727 1.092785 2.153844 3.491647 16 17 18 19 20 16 C 0.000000 17 C 1.386491 0.000000 18 C 2.432934 1.395317 0.000000 19 C 2.810546 2.400435 1.386034 0.000000 20 C 2.394832 2.719272 2.366215 1.370092 0.000000 21 C 3.540261 4.669203 4.970018 4.270378 2.994192 22 C 4.480741 5.647461 6.069832 5.483390 4.287149 23 C 6.414397 7.603765 8.206327 7.783284 6.650939 24 C 6.527037 7.606821 7.977838 7.386237 6.298042 25 C 7.832996 8.822990 9.075741 8.423863 7.415818 26 C 8.952472 9.980847 10.328090 9.744900 8.725290 27 C 10.178707 11.143578 11.400970 10.774089 9.812659 28 C 10.417140 11.278695 11.366069 10.646491 9.770581 29 C 9.479309 10.274611 10.246582 9.456571 8.626107 30 C 8.153199 9.005834 9.044768 8.273063 7.373238 31 C 11.777450 12.590826 12.617732 11.878587 11.056024 32 H 5.004884 5.244950 5.485852 5.392867 5.086713 33 H 4.312039 5.460045 6.355204 6.250607 5.237929 34 H 1.083653 2.130418 3.399190 3.892705 3.398191 35 H 3.395673 2.135957 1.090420 2.177454 3.374879 36 H 3.939902 4.847119 4.836433 3.897244 2.687573 37 H 7.271565 8.467164 9.149037 8.797377 7.679505 38 H 8.995866 10.094574 10.579342 10.083641 9.017950 39 H 11.059706 12.049962 12.368202 11.783337 10.808907 40 H 9.897196 10.593193 10.425036 9.571284 8.835367 41 H 7.489143 8.271227 8.195360 7.350666 6.493677 42 H 4.063673 5.013162 5.089435 4.171669 2.917766 43 H 4.461228 5.693386 6.152621 5.493130 4.174922 21 22 23 24 25 21 C 0.000000 22 C 1.380547 0.000000 23 C 3.784947 2.420229 0.000000 24 C 3.523889 2.221419 1.406504 0.000000 25 C 4.803891 3.603925 2.555487 1.470306 0.000000 26 C 6.018173 4.725438 3.018871 2.506174 1.400781 27 C 7.217884 5.983618 4.403359 3.774821 2.420015 28 C 7.414580 6.329535 5.216053 4.262022 2.791939 29 C 6.474074 5.549624 4.970631 3.754814 2.420491 30 C 5.107841 4.165868 3.796193 2.476645 1.401524 31 C 8.795131 7.743905 6.620448 5.691855 4.221796 32 H 6.599482 7.806265 9.839959 10.005589 11.352264 33 H 4.647023 5.268781 6.596333 7.207125 8.651501 34 H 3.871495 4.585752 6.220053 6.563724 7.932295 35 H 6.006875 7.065043 9.149204 8.888401 9.925043 36 H 1.085421 2.089945 4.455753 3.866386 4.926946 37 H 4.831787 3.483640 1.081878 2.240699 2.942297 38 H 6.198799 4.838920 2.712882 2.745832 2.167238 39 H 8.151824 6.871630 5.056962 4.651353 3.403799 40 H 6.957975 6.193352 5.916556 4.623236 3.404907 41 H 4.481048 3.779738 4.071125 2.667172 2.149365 42 H 2.693381 3.888277 6.087859 5.899531 7.096113 43 H 2.768577 3.483089 5.201690 5.379344 6.694056 26 27 28 29 30 26 C 0.000000 27 C 1.385672 0.000000 28 C 2.409339 1.400655 0.000000 29 C 2.791975 2.429122 1.401537 0.000000 30 C 2.417898 2.790868 2.408616 1.384647 0.000000 31 C 3.715741 2.449702 1.429857 2.451355 3.715630 32 H 12.481645 13.734640 13.961223 12.967531 11.637214 33 H 9.492887 10.845431 11.410896 10.729028 9.361267 34 H 8.935672 10.216477 10.595351 9.771819 8.426933 35 H 11.174345 12.201387 12.112504 10.975361 9.828254 36 H 6.251175 7.324841 7.316185 6.227456 4.927650 37 H 2.884531 4.217015 5.264724 5.305191 4.317209 38 H 1.084609 2.129391 3.384792 3.876455 3.408799 39 H 2.147456 1.084370 2.158070 3.411101 3.875224 40 H 3.876498 3.410904 2.158664 1.084538 2.147530 41 H 3.396936 3.875003 3.395218 2.145785 1.084199 42 H 8.291353 9.443978 9.561210 8.550418 7.263260 43 H 7.692165 8.944456 9.311173 8.511563 7.187587 31 32 33 34 35 31 C 0.000000 32 H 15.322791 0.000000 33 H 12.829713 4.165605 0.000000 34 H 11.981920 5.229468 3.867394 0.000000 35 H 13.320771 6.123648 7.336087 4.260661 0.000000 36 H 8.634344 6.786061 5.426303 4.507993 5.821057 37 H 6.596211 10.678371 7.204745 6.967183 10.076192 38 H 4.577168 12.474725 9.214678 8.849725 11.454787 39 H 2.672179 14.615481 11.557420 11.028795 13.170466 40 H 2.674018 13.316760 11.364392 10.290167 11.094800 41 H 4.594200 10.896239 8.941683 7.878223 8.964352 42 H 10.885529 4.588130 3.829379 4.541385 6.127575 43 H 10.686227 5.133619 2.757784 4.524381 7.235501 36 37 38 39 40 36 H 0.000000 37 H 5.534542 0.000000 38 H 6.603870 2.212894 0.000000 39 H 8.324840 4.658717 2.451445 0.000000 40 H 6.553986 6.330587 4.960940 4.305630 0.000000 41 H 4.121836 4.802081 4.302849 4.959370 2.478815 42 H 2.668543 7.062483 8.456804 10.372843 8.894963 43 H 3.312439 6.030756 7.645048 9.761016 9.050404 41 42 43 41 H 0.000000 42 H 6.532410 0.000000 43 H 6.685395 1.783383 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166940 0.0585179 0.0553601 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 2805.6846840184 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.005094 -0.003414 0.003303 Rot= 1.000000 0.000113 -0.000011 -0.000209 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2309 2130. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3223 1001. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10302605 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 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 0.000029713 -0.000108110 0.000171747 2 9 0.000047321 -0.000023283 0.000113716 3 9 -0.000132261 0.000122023 -0.000204665 4 8 -0.000263690 -0.000373125 0.000109996 5 1 0.000228921 -0.000005410 -0.000166260 6 7 -0.000126363 -0.000535831 -0.000040532 7 7 -0.000246556 0.000554967 0.000109913 8 7 0.000160958 0.000019320 -0.000445429 9 7 0.000009790 0.000015624 -0.000328208 10 7 -0.000015516 -0.000119125 0.000175947 11 6 0.000102756 -0.000198869 0.000859850 12 6 0.000044221 0.000021594 -0.000455047 13 6 0.000118136 -0.000010853 0.000010754 14 6 0.000199644 0.000545404 -0.000148092 15 6 -0.000234450 -0.000499437 -0.000220546 16 6 0.000093411 0.000184975 0.000020080 17 6 -0.000030313 -0.000326745 -0.000163316 18 6 0.000086702 0.000463385 0.000042886 19 6 0.000143454 -0.000318936 0.000101882 20 6 -0.000193962 0.000580418 0.000134883 21 6 -0.000026337 -0.000004777 0.000068882 22 6 -0.000041681 0.000180512 0.000098416 23 6 -0.000030546 0.000137294 0.000025988 24 6 0.000049356 -0.000306425 0.000083775 25 6 0.000006448 -0.000007207 0.000059192 26 6 -0.000009120 -0.000134363 0.000058112 27 6 0.000010929 -0.000133082 0.000039514 28 6 -0.000005596 -0.000158854 0.000138132 29 6 0.000004364 0.000165952 -0.000071626 30 6 -0.000028116 0.000138392 0.000105412 31 6 0.000044505 0.000250364 -0.000381503 32 1 -0.000042068 -0.000032919 0.000106786 33 1 0.000034911 0.000051908 -0.000045965 34 1 -0.000015019 0.000000845 0.000027730 35 1 -0.000002775 -0.000027192 0.000047328 36 1 0.000042174 -0.000051147 0.000004873 37 1 -0.000000541 0.000015290 -0.000023600 38 1 -0.000022811 0.000067450 0.000034829 39 1 0.000014458 -0.000006735 -0.000049840 40 1 0.000015791 -0.000017626 -0.000032471 41 1 -0.000015558 0.000000197 0.000055395 42 1 0.000001043 -0.000155696 0.000059942 43 1 -0.000005726 0.000039829 -0.000088861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859850 RMS 0.000192216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633248 RMS 0.000137206 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= -5.84D-05 DEPred=-6.48D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 2.3701D-01 1.3188D-01 Trust test= 9.01D-01 RLast= 4.40D-02 DXMaxT set to 1.41D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00823 0.01087 0.01162 0.01200 Eigenvalues --- 0.01291 0.01450 0.01569 0.01659 0.01693 Eigenvalues --- 0.01726 0.01796 0.01834 0.01973 0.02044 Eigenvalues --- 0.02078 0.02078 0.02095 0.02139 0.02142 Eigenvalues --- 0.02148 0.02181 0.02181 0.02197 0.02211 Eigenvalues --- 0.02212 0.02215 0.02254 0.02291 0.02329 Eigenvalues --- 0.02348 0.02453 0.02483 0.02524 0.02618 Eigenvalues --- 0.03337 0.04490 0.05488 0.06782 0.07229 Eigenvalues --- 0.07943 0.08468 0.09377 0.11700 0.12819 Eigenvalues --- 0.15798 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16043 Eigenvalues --- 0.16161 0.17217 0.19331 0.22031 0.22125 Eigenvalues --- 0.22947 0.23033 0.23481 0.23534 0.23612 Eigenvalues --- 0.23756 0.24011 0.24444 0.24871 0.24975 Eigenvalues --- 0.24995 0.24999 0.25226 0.25473 0.25864 Eigenvalues --- 0.26779 0.27759 0.28401 0.31572 0.32830 Eigenvalues --- 0.34322 0.34525 0.34950 0.35091 0.35244 Eigenvalues --- 0.35334 0.35373 0.35418 0.35441 0.35552 Eigenvalues --- 0.35627 0.35795 0.35804 0.35885 0.36958 Eigenvalues --- 0.39811 0.41050 0.41696 0.42450 0.42582 Eigenvalues --- 0.43383 0.43759 0.44409 0.45522 0.45579 Eigenvalues --- 0.46670 0.46729 0.46817 0.47216 0.48078 Eigenvalues --- 0.48750 0.49980 0.51682 0.52029 0.52494 Eigenvalues --- 0.53812 0.54117 0.54357 0.55971 0.57094 Eigenvalues --- 0.59713 0.64163 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.90644615D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09166 -0.07874 0.04320 -0.05613 Iteration 1 RMS(Cart)= 0.00586007 RMS(Int)= 0.00001161 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34307 0.00013 0.00029 0.00042 0.00071 3.34377 R2 3.17626 -0.00002 0.00029 0.00010 0.00039 3.17665 R3 2.54601 -0.00009 -0.00018 -0.00023 -0.00041 2.54560 R4 2.59664 -0.00015 0.00004 -0.00046 -0.00042 2.59622 R5 1.82700 -0.00021 0.00016 -0.00031 -0.00015 1.82685 R6 2.65609 0.00038 0.00020 0.00083 0.00103 2.65712 R7 2.56665 0.00016 -0.00004 0.00024 0.00020 2.56685 R8 2.49518 -0.00052 -0.00007 -0.00053 -0.00059 2.49458 R9 2.55234 -0.00035 0.00008 -0.00034 -0.00026 2.55207 R10 2.49449 -0.00010 -0.00001 -0.00013 -0.00014 2.49435 R11 2.54292 0.00020 0.00009 0.00023 0.00033 2.54324 R12 2.72204 -0.00008 -0.00013 -0.00016 -0.00029 2.72175 R13 2.53649 -0.00012 -0.00001 -0.00032 -0.00032 2.53617 R14 2.52378 0.00024 -0.00005 0.00039 0.00034 2.52411 R15 2.19584 0.00012 -0.00003 0.00008 0.00005 2.19589 R16 2.04450 -0.00012 0.00003 -0.00022 -0.00018 2.04432 R17 2.04167 -0.00007 0.00004 -0.00014 -0.00010 2.04158 R18 2.92626 0.00000 -0.00009 -0.00007 -0.00016 2.92611 R19 2.05595 -0.00014 0.00008 -0.00030 -0.00022 2.05573 R20 2.06506 -0.00008 0.00007 -0.00022 -0.00014 2.06492 R21 2.95067 0.00027 -0.00060 0.00120 0.00060 2.95127 R22 2.79241 0.00018 0.00024 0.00027 0.00051 2.79292 R23 2.64251 -0.00015 0.00005 -0.00030 -0.00025 2.64226 R24 2.63624 0.00054 -0.00022 0.00112 0.00090 2.63714 R25 2.62009 -0.00006 0.00006 -0.00008 -0.00002 2.62006 R26 2.04781 -0.00000 0.00003 0.00002 0.00005 2.04786 R27 2.63677 0.00027 -0.00003 0.00063 0.00060 2.63737 R28 2.61922 -0.00015 -0.00014 -0.00049 -0.00063 2.61859 R29 2.06060 -0.00004 -0.00000 -0.00011 -0.00011 2.06048 R30 2.58910 -0.00030 -0.00008 -0.00059 -0.00067 2.58843 R31 2.60886 0.00014 0.00001 0.00017 0.00018 2.60904 R32 2.05115 -0.00005 0.00003 -0.00017 -0.00013 2.05101 R33 2.65791 -0.00017 -0.00008 -0.00042 -0.00050 2.65741 R34 2.04445 -0.00003 0.00001 -0.00007 -0.00006 2.04439 R35 2.77847 0.00014 -0.00002 0.00029 0.00028 2.77875 R36 2.64709 0.00009 -0.00004 0.00018 0.00014 2.64723 R37 2.64850 0.00015 -0.00001 0.00031 0.00030 2.64880 R38 2.61854 -0.00006 -0.00001 -0.00017 -0.00018 2.61836 R39 2.04961 -0.00007 0.00006 -0.00016 -0.00010 2.04951 R40 2.64685 0.00011 -0.00002 0.00024 0.00021 2.64707 R41 2.04916 -0.00004 0.00004 -0.00008 -0.00004 2.04912 R42 2.64852 0.00007 -0.00003 0.00014 0.00012 2.64864 R43 2.70204 -0.00015 0.00004 -0.00032 -0.00028 2.70176 R44 2.61660 -0.00013 0.00001 -0.00026 -0.00025 2.61636 R45 2.04948 -0.00002 0.00004 -0.00004 -0.00001 2.04947 R46 2.04884 -0.00004 0.00003 -0.00011 -0.00009 2.04875 A1 1.55445 0.00006 -0.00002 -0.00008 -0.00009 1.55435 A2 1.90706 0.00011 -0.00039 0.00060 0.00021 1.90727 A3 1.78860 -0.00046 0.00023 -0.00115 -0.00092 1.78768 A4 1.78711 -0.00060 0.00025 -0.00147 -0.00123 1.78588 A5 1.91552 0.00032 -0.00018 0.00076 0.00059 1.91611 A6 2.11381 -0.00027 -0.00005 -0.00072 -0.00076 2.11305 A7 2.25313 -0.00005 0.00021 -0.00007 0.00014 2.25328 A8 1.95669 0.00009 0.00011 0.00003 0.00014 1.95683 A9 2.00874 0.00063 -0.00026 0.00163 0.00136 2.01010 A10 2.15225 -0.00030 0.00012 -0.00072 -0.00060 2.15166 A11 2.12216 -0.00034 0.00014 -0.00089 -0.00074 2.12141 A12 1.92480 0.00011 -0.00003 0.00023 0.00020 1.92499 A13 2.21688 -0.00007 -0.00004 -0.00010 -0.00014 2.21674 A14 2.14151 -0.00004 0.00007 -0.00013 -0.00006 2.14145 A15 1.95380 -0.00011 0.00005 -0.00040 -0.00035 1.95345 A16 1.87864 0.00007 -0.00013 0.00067 0.00054 1.87918 A17 1.90907 -0.00001 0.00021 -0.00038 -0.00017 1.90890 A18 1.92192 0.00004 -0.00025 0.00043 0.00018 1.92210 A19 1.88531 0.00005 -0.00002 -0.00002 -0.00005 1.88527 A20 1.91510 -0.00004 0.00015 -0.00031 -0.00016 1.91494 A21 1.83786 -0.00018 0.00022 -0.00132 -0.00109 1.83676 A22 1.95704 -0.00007 -0.00007 -0.00082 -0.00088 1.95616 A23 1.95797 0.00012 0.00029 -0.00028 0.00001 1.95798 A24 1.93265 0.00024 -0.00023 0.00127 0.00104 1.93370 A25 1.93428 -0.00003 0.00003 0.00039 0.00042 1.93470 A26 1.84612 -0.00007 -0.00025 0.00079 0.00054 1.84666 A27 2.09294 -0.00019 0.00052 -0.00107 -0.00055 2.09239 A28 2.12883 0.00030 -0.00068 0.00133 0.00065 2.12948 A29 2.06008 -0.00010 0.00014 -0.00022 -0.00008 2.06000 A30 2.07110 0.00012 -0.00008 0.00057 0.00049 2.07159 A31 2.13927 -0.00007 0.00013 -0.00047 -0.00034 2.13893 A32 2.07132 -0.00005 -0.00009 -0.00007 -0.00016 2.07116 A33 2.06382 -0.00007 0.00009 -0.00023 -0.00014 2.06368 A34 2.08918 0.00013 -0.00012 0.00046 0.00034 2.08952 A35 2.12916 -0.00006 0.00003 -0.00024 -0.00022 2.12895 A36 2.08253 -0.00005 -0.00018 -0.00055 -0.00073 2.08180 A37 2.05867 0.00002 0.00012 0.00026 0.00038 2.05905 A38 2.14081 0.00004 0.00005 0.00026 0.00032 2.14113 A39 2.06477 0.00017 0.00031 0.00119 0.00150 2.06627 A40 2.04246 0.00033 -0.00027 0.00147 0.00120 2.04366 A41 2.08527 -0.00026 0.00052 -0.00086 -0.00035 2.08492 A42 2.15494 -0.00007 -0.00023 -0.00070 -0.00093 2.15401 A43 2.22726 0.00036 0.00021 0.00076 0.00097 2.22823 A44 2.04241 -0.00018 -0.00018 -0.00020 -0.00039 2.04203 A45 2.01349 -0.00018 -0.00003 -0.00055 -0.00058 2.01291 A46 1.96822 -0.00012 -0.00011 -0.00005 -0.00017 1.96805 A47 2.18984 0.00025 0.00015 0.00039 0.00054 2.19038 A48 2.12380 -0.00013 -0.00002 -0.00042 -0.00044 2.12337 A49 1.95017 0.00002 -0.00006 0.00010 0.00003 1.95021 A50 2.09965 -0.00002 0.00016 -0.00015 0.00001 2.09965 A51 2.23334 0.00000 -0.00010 0.00006 -0.00004 2.23330 A52 1.99521 -0.00004 0.00008 0.00001 0.00009 1.99530 A53 2.10090 0.00005 -0.00010 0.00003 -0.00006 2.10083 A54 2.18703 -0.00001 0.00002 -0.00005 -0.00003 2.18700 A55 2.12191 -0.00004 0.00012 -0.00022 -0.00010 2.12181 A56 2.07962 0.00003 -0.00004 0.00014 0.00009 2.07971 A57 2.08166 0.00001 -0.00008 0.00008 0.00000 2.08166 A58 2.10429 -0.00002 0.00006 -0.00006 -0.00001 2.10429 A59 2.10930 0.00004 -0.00007 0.00018 0.00010 2.10941 A60 2.06957 -0.00002 0.00002 -0.00012 -0.00010 2.06948 A61 2.08909 -0.00004 0.00007 -0.00015 -0.00009 2.08901 A62 2.09941 -0.00002 0.00006 -0.00015 -0.00009 2.09933 A63 2.09468 0.00006 -0.00013 0.00030 0.00017 2.09485 A64 2.09776 0.00009 -0.00015 0.00032 0.00017 2.09793 A65 2.09208 0.00003 -0.00000 -0.00005 -0.00006 2.09203 A66 2.09334 -0.00012 0.00015 -0.00027 -0.00011 2.09323 A67 2.08823 -0.00007 0.00012 -0.00025 -0.00013 2.08810 A68 2.09412 0.00006 -0.00014 0.00031 0.00017 2.09429 A69 2.10083 0.00000 0.00003 -0.00007 -0.00004 2.10079 A70 2.10533 0.00002 -0.00001 0.00006 0.00005 2.10538 A71 2.07944 0.00003 -0.00012 0.00016 0.00004 2.07948 A72 2.09841 -0.00005 0.00013 -0.00023 -0.00009 2.09832 A73 3.14620 -0.00038 0.00410 -0.00886 -0.00475 3.14145 A74 3.14102 0.00002 0.00008 0.00082 0.00090 3.14192 D1 -0.00619 0.00001 -0.00055 0.00099 0.00044 -0.00575 D2 3.08052 -0.00003 -0.00021 -0.00065 -0.00085 3.07967 D3 0.00143 -0.00002 0.00061 -0.00121 -0.00060 0.00083 D4 3.13529 -0.00001 0.00006 -0.00040 -0.00035 3.13495 D5 -2.87608 0.00003 0.00131 0.00414 0.00545 -2.87063 D6 -0.77304 0.00017 0.00114 0.00440 0.00553 -0.76750 D7 1.30156 0.00011 0.00097 0.00466 0.00563 1.30719 D8 0.00352 -0.00010 -0.00035 -0.00269 -0.00304 0.00048 D9 3.13559 0.00002 0.00000 0.00052 0.00053 3.13612 D10 -0.00550 0.00005 0.00011 0.00118 0.00129 -0.00421 D11 3.13689 0.00005 -0.00008 0.00140 0.00132 3.13821 D12 -0.00340 -0.00008 -0.00033 -0.00205 -0.00239 -0.00578 D13 -3.10778 -0.00006 -0.00012 -0.00141 -0.00153 -3.10931 D14 -0.00011 0.00011 0.00043 0.00298 0.00341 0.00330 D15 -3.13237 -0.00001 0.00008 -0.00017 -0.00009 -3.13246 D16 0.00592 0.00002 0.00015 0.00055 0.00070 0.00661 D17 -3.13643 0.00002 0.00032 0.00034 0.00067 -3.13577 D18 3.10646 -0.00001 -0.00010 -0.00017 -0.00027 3.10618 D19 -0.03589 -0.00001 0.00008 -0.00038 -0.00030 -0.03620 D20 1.78067 0.00001 -0.00049 0.00067 0.00018 1.78085 D21 -0.33372 -0.00001 -0.00012 -0.00006 -0.00019 -0.33391 D22 -2.41354 0.00000 -0.00034 0.00013 -0.00022 -2.41376 D23 -1.31579 0.00003 -0.00021 0.00142 0.00121 -1.31458 D24 2.85301 0.00000 0.00015 0.00070 0.00084 2.85385 D25 0.77319 0.00002 -0.00007 0.00089 0.00082 0.77400 D26 0.00940 -0.00000 0.00032 -0.00046 -0.00013 0.00926 D27 -3.07967 0.00003 -0.00001 0.00108 0.00107 -3.07860 D28 -0.00842 -0.00002 0.00015 -0.00049 -0.00034 -0.00877 D29 -3.13989 -0.00001 -0.00008 0.00000 -0.00008 -3.13997 D30 1.14429 -0.00004 0.00030 0.00327 0.00357 1.14786 D31 -0.97472 0.00002 0.00037 0.00435 0.00473 -0.96999 D32 -3.01787 -0.00002 0.00081 0.00234 0.00315 -3.01473 D33 -3.04971 -0.00000 0.00001 0.00414 0.00415 -3.04557 D34 1.11446 0.00006 0.00008 0.00523 0.00530 1.11977 D35 -0.92869 0.00002 0.00051 0.00321 0.00372 -0.92497 D36 -0.95857 0.00000 0.00002 0.00400 0.00403 -0.95454 D37 -3.07757 0.00007 0.00010 0.00509 0.00518 -3.07239 D38 1.16246 0.00002 0.00053 0.00308 0.00361 1.16606 D39 -0.03752 0.00001 0.00023 -0.00652 -0.00628 -0.04381 D40 -3.12238 -0.00001 0.00060 -0.00735 -0.00675 -3.12913 D41 2.00963 -0.00010 0.00032 -0.00785 -0.00754 2.00210 D42 -1.07523 -0.00013 0.00069 -0.00869 -0.00800 -1.08323 D43 -2.17689 -0.00005 0.00008 -0.00621 -0.00613 -2.18303 D44 1.02143 -0.00008 0.00045 -0.00705 -0.00660 1.01483 D45 0.10271 0.00001 0.00054 0.00207 0.00260 0.10531 D46 -3.03196 -0.00002 0.00082 0.00027 0.00108 -3.03087 D47 -1.94610 0.00018 0.00005 0.00364 0.00369 -1.94241 D48 1.20242 0.00014 0.00033 0.00184 0.00217 1.20459 D49 2.24149 -0.00005 0.00046 0.00142 0.00188 2.24337 D50 -0.89318 -0.00009 0.00074 -0.00038 0.00036 -0.89282 D51 -3.10857 -0.00001 0.00030 -0.00042 -0.00012 -3.10869 D52 -0.02652 0.00000 -0.00044 0.00018 -0.00026 -0.02678 D53 -0.02150 0.00003 -0.00008 0.00043 0.00035 -0.02114 D54 3.06055 0.00004 -0.00082 0.00104 0.00022 3.06077 D55 0.04831 0.00005 -0.00084 0.00296 0.00213 0.05043 D56 -3.12776 -0.00001 -0.00026 -0.00019 -0.00046 -3.12822 D57 -3.03758 0.00003 -0.00048 0.00217 0.00168 -3.03590 D58 0.06954 -0.00004 0.00009 -0.00099 -0.00090 0.06864 D59 3.13722 0.00002 0.00009 0.00044 0.00053 3.13775 D60 -0.05308 -0.00001 0.00010 -0.00006 0.00004 -0.05304 D61 0.05282 0.00001 0.00079 -0.00013 0.00067 0.05349 D62 -3.13748 -0.00002 0.00081 -0.00063 0.00018 -3.13730 D63 -3.10794 -0.00004 -0.00013 -0.00039 -0.00052 -3.10845 D64 0.08419 -0.00001 0.00000 0.00019 0.00019 0.08438 D65 0.08306 -0.00000 -0.00015 0.00015 -0.00001 0.08305 D66 -3.00801 0.00003 -0.00002 0.00072 0.00070 -3.00731 D67 -0.03564 -0.00001 0.00016 -0.00063 -0.00047 -0.03611 D68 3.05294 -0.00004 0.00002 -0.00123 -0.00122 3.05172 D69 3.06591 -0.00003 0.00044 -0.00210 -0.00166 3.06425 D70 -0.04040 0.00003 -0.00013 0.00108 0.00095 -0.03945 D71 0.08100 0.00005 -0.00012 0.00111 0.00099 0.08198 D72 -3.12007 0.00000 0.00025 -0.00065 -0.00040 -3.12047 D73 -3.06743 0.00008 -0.00039 0.00288 0.00249 -3.06494 D74 0.01469 0.00004 -0.00002 0.00113 0.00110 0.01579 D75 0.00363 0.00003 -0.00058 0.00126 0.00068 0.00431 D76 3.13451 0.00002 -0.00034 0.00074 0.00040 3.13491 D77 -3.12950 0.00001 0.00003 0.00037 0.00040 -3.12910 D78 0.00139 -0.00000 0.00027 -0.00015 0.00012 0.00151 D79 -3.06349 -0.00003 -0.00005 -0.00144 -0.00149 -3.06498 D80 0.07792 -0.00002 -0.00005 -0.00124 -0.00129 0.07663 D81 0.08941 -0.00001 -0.00031 -0.00089 -0.00119 0.08821 D82 -3.05236 -0.00001 -0.00031 -0.00069 -0.00099 -3.05335 D83 -3.13881 0.00000 0.00004 0.00013 0.00018 -3.13863 D84 0.00930 -0.00000 0.00007 -0.00003 0.00004 0.00933 D85 0.00296 -0.00000 0.00004 -0.00007 -0.00003 0.00293 D86 -3.13212 -0.00001 0.00007 -0.00023 -0.00017 -3.13229 D87 3.13905 -0.00000 -0.00005 -0.00008 -0.00013 3.13892 D88 -0.00117 -0.00000 -0.00005 -0.00008 -0.00014 -0.00131 D89 -0.00271 0.00000 -0.00004 0.00011 0.00007 -0.00265 D90 3.14025 0.00000 -0.00005 0.00011 0.00006 3.14031 D91 -0.00105 0.00000 -0.00000 0.00001 0.00001 -0.00103 D92 -3.14058 -0.00000 0.00000 -0.00008 -0.00008 -3.14066 D93 3.13418 0.00001 -0.00003 0.00018 0.00015 3.13433 D94 -0.00535 0.00000 -0.00002 0.00008 0.00006 -0.00529 D95 -0.00115 -0.00000 -0.00003 -0.00001 -0.00004 -0.00119 D96 3.14119 -0.00000 -0.00003 -0.00013 -0.00015 3.14103 D97 3.13839 0.00000 -0.00004 0.00009 0.00005 3.13844 D98 -0.00246 -0.00000 -0.00003 -0.00003 -0.00006 -0.00252 D99 0.00139 0.00000 0.00003 0.00005 0.00008 0.00147 D100 -3.14109 0.00000 0.00002 -0.00001 0.00002 -3.14107 D101 -3.14094 0.00000 0.00002 0.00017 0.00019 -3.14075 D102 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00010 D103 0.00056 -0.00000 0.00001 -0.00010 -0.00009 0.00046 D104 3.14076 -0.00000 0.00002 -0.00011 -0.00009 3.14068 D105 -3.14015 -0.00000 0.00002 -0.00005 -0.00003 -3.14018 D106 0.00006 -0.00000 0.00002 -0.00005 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000633 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.024253 0.000006 NO RMS Displacement 0.005861 0.000004 NO Predicted change in Energy=-9.511107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192010 5.356418 7.722496 2 9 0 -0.339750 7.432645 1.455684 3 9 0 2.953335 10.149705 4.821411 4 8 0 2.717887 5.925567 5.043830 5 1 0 1.772013 5.736521 4.979474 6 7 0 5.155183 6.082421 1.634529 7 7 0 4.908256 8.143754 2.530254 8 7 0 4.742875 7.192237 3.474242 9 7 0 1.879036 7.727718 8.746530 10 7 0 -0.098065 9.144645 15.946531 11 6 0 5.155029 7.428010 1.449008 12 6 0 4.888381 5.973251 2.922745 13 6 0 4.409906 7.541473 4.831294 14 6 0 2.908341 7.315736 5.134580 15 6 0 2.014277 8.098163 4.120923 16 6 0 1.195778 7.398220 3.229201 17 6 0 0.442152 8.116379 2.313441 18 6 0 0.430284 9.511884 2.298501 19 6 0 1.267391 10.205947 3.157389 20 6 0 2.049256 9.489913 4.024660 21 6 0 2.556729 7.841137 6.470490 22 6 0 2.199623 7.121111 7.593082 23 6 0 1.763041 5.504679 9.341075 24 6 0 1.640188 6.851604 9.726059 25 6 0 1.270334 7.321130 11.069557 26 6 0 1.102854 6.430199 12.137536 27 6 0 0.750640 6.895095 13.394372 28 6 0 0.561754 8.267971 13.598526 29 6 0 0.729391 9.168232 12.537438 30 6 0 1.081101 8.693097 11.285467 31 6 0 0.197606 8.751654 14.893717 32 1 0 5.346991 7.895399 0.492450 33 1 0 4.792609 5.059999 3.491925 34 1 0 1.168355 6.315600 3.189877 35 1 0 -0.280047 10.010294 1.638269 36 1 0 2.572863 8.919096 6.595906 37 1 0 1.609809 4.622442 9.948173 38 1 0 1.251193 5.364487 12.001469 39 1 0 0.623056 6.201435 14.218006 40 1 0 0.582766 10.230533 12.699403 41 1 0 1.212417 9.380916 10.457790 42 1 0 4.667680 8.588445 4.975539 43 1 0 4.990475 6.920836 5.518145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070606 0.000000 3 F 5.654335 5.436446 0.000000 4 O 2.788500 4.949264 4.236537 0.000000 5 H 2.800901 4.444488 4.571290 0.966725 0.000000 6 N 6.809612 5.661217 5.616685 4.193847 4.770130 7 N 6.488961 5.403882 3.618696 4.004514 4.650749 8 N 5.284393 5.474071 3.709977 2.858083 3.634674 9 N 2.601857 7.626697 4.735683 4.202547 4.262280 10 N 9.339692 14.593629 11.579701 11.711573 11.635671 11 C 7.240693 5.494785 4.860883 4.595622 5.173985 12 C 5.539721 5.622762 4.979166 3.035180 3.741380 13 C 4.248832 5.828020 2.987402 2.349308 3.199732 14 C 3.324059 4.908975 2.851575 1.406086 1.951722 15 C 4.529910 3.617714 2.362486 2.463127 2.524511 16 C 5.034991 2.346144 3.632466 2.788978 2.481279 17 C 6.319594 1.347074 4.090278 4.175362 3.813133 18 C 7.056295 2.372030 3.624594 5.062769 4.820915 19 C 6.724066 3.629036 2.369503 4.897372 4.852876 20 C 5.547987 4.066858 1.373862 3.767006 3.882845 21 C 2.806131 5.805578 2.864654 2.393896 2.695982 22 C 1.769448 6.649295 4.174041 2.862972 2.988459 23 C 1.681009 8.385593 6.589417 4.422125 4.367768 24 C 2.560147 8.523900 6.054535 4.893082 4.877588 25 C 3.989034 9.748403 7.062057 6.352353 6.312827 26 C 4.672456 10.825339 8.413364 7.292712 7.222660 27 C 6.051053 12.000424 9.430801 8.633747 8.555466 28 C 6.757411 12.204880 9.289689 9.127901 9.064272 29 C 6.312911 11.267679 8.089888 8.403758 8.365795 30 C 5.006226 10.011603 6.885564 7.021134 6.998875 31 C 8.181179 13.513299 10.535651 10.552671 10.481508 32 H 8.286971 5.786276 5.436119 5.613153 6.129812 33 H 4.974808 6.009729 5.572753 2.731684 3.434310 34 H 4.744738 2.555308 4.533036 2.447512 1.975447 35 H 8.049065 2.584796 4.539449 6.104952 5.799977 36 H 3.755919 6.092186 2.192712 3.375083 3.658278 37 H 2.414812 9.155348 7.657636 5.194088 5.094650 38 H 4.381188 10.863791 8.794818 7.132653 7.051105 39 H 6.735526 12.857672 10.455382 9.414346 9.321304 40 H 7.149564 11.623271 8.227326 9.038765 9.011535 41 H 4.963670 9.340390 5.948999 6.596729 6.603538 42 H 4.911284 6.228933 2.323847 3.301102 4.064280 43 H 3.890755 6.721372 3.880847 2.525904 3.471493 6 7 8 9 10 6 N 0.000000 7 N 2.261059 0.000000 8 N 2.187746 1.350499 0.000000 9 N 8.001294 6.927579 6.023731 0.000000 10 N 15.550153 14.354844 13.520525 7.599778 0.000000 11 C 1.358318 1.319954 2.080152 8.004735 15.515154 12 C 1.320077 2.205794 1.345826 6.786072 14.301797 13 C 3.592155 2.430202 1.440287 4.665732 12.101258 14 C 4.338170 3.386412 2.477395 3.778278 11.370210 15 C 4.484491 3.302638 2.946887 4.642388 12.058281 16 C 4.466676 3.850564 3.561513 5.569230 12.901725 17 C 5.177892 4.471448 4.549474 6.603054 13.682482 18 C 5.875946 4.688041 5.036027 6.845379 13.663190 19 C 5.868347 4.231057 4.611056 6.144447 12.905542 20 C 5.193314 3.495608 3.582996 5.042853 12.118631 21 C 5.764683 4.598557 3.765344 2.377496 9.926853 22 C 6.731907 5.832215 4.841285 1.342083 8.896863 23 C 8.439862 7.952633 6.793158 2.304092 7.768212 24 C 8.855490 8.008092 6.987698 1.335702 6.853746 25 C 10.278434 9.318309 8.352483 2.435629 5.383549 26 C 11.263014 10.474600 9.427785 3.712807 4.828961 27 C 12.583892 11.699315 10.697439 4.854788 3.506322 28 C 13.000517 11.891769 11.006367 5.056577 2.591727 29 C 12.164838 10.892943 10.107133 4.215181 3.508156 30 C 10.796035 9.570928 8.756507 2.831053 4.829063 31 C 14.405154 13.244433 12.389337 6.454732 1.162016 32 H 2.151284 2.099240 3.122575 8.954589 16.432829 33 H 2.150982 3.232295 2.132892 6.573927 13.990006 34 H 4.285823 4.214749 3.691416 5.777156 13.127815 35 H 6.705962 5.585526 6.044997 7.771690 14.335579 36 H 6.271393 4.752341 4.175618 2.554596 9.727226 37 H 9.155211 8.849007 7.637522 3.340534 7.703730 38 H 11.100902 10.526270 9.393941 4.071078 5.627931 39 H 13.375284 12.599170 11.549159 5.817566 3.488596 40 H 12.670646 11.246160 10.566047 4.854854 3.490920 41 H 10.211533 8.833778 8.125540 2.471003 5.647962 42 H 4.204779 2.497008 2.051571 4.768413 11.974321 43 H 3.976499 3.229517 2.076657 4.555720 11.814813 11 12 13 14 15 11 C 0.000000 12 C 2.087900 0.000000 13 C 3.465248 2.516112 0.000000 14 C 4.317829 3.258072 1.548430 0.000000 15 C 4.177625 3.769794 2.559993 1.561744 0.000000 16 C 4.341157 3.969857 3.594140 2.563229 1.398224 17 C 4.840692 4.973248 4.734255 3.831702 2.395600 18 C 5.233295 5.725926 5.112236 4.359722 2.798011 19 C 5.074370 5.575154 4.447109 3.867211 2.434952 20 C 4.531143 4.652070 3.165398 2.587856 1.395514 21 C 5.668961 4.638113 2.492193 1.477950 2.425033 22 C 6.824827 5.509905 3.562236 2.566008 3.611769 23 C 8.802812 7.154178 5.611822 4.720831 5.834318 24 C 9.010878 7.589950 5.666214 4.785950 5.754252 25 C 10.375801 9.015408 6.987230 6.156871 7.031412 26 C 11.474336 9.972532 8.096462 7.285970 8.238865 27 C 12.742620 11.297152 9.334577 8.547326 9.436154 28 C 13.015932 11.745541 9.602105 8.834682 9.589767 29 C 12.065153 10.952051 8.693514 7.936112 8.581009 30 C 10.721626 9.582696 7.352790 6.562724 7.249515 31 C 14.390562 13.153975 10.975444 10.229893 10.944426 32 H 1.081806 3.132301 4.452972 5.275641 4.930913 33 H 3.148386 1.080355 2.845714 3.367066 4.164758 34 H 4.490173 3.745284 3.834666 2.794582 2.181733 35 H 6.020304 6.682832 6.187580 5.445241 3.883779 36 H 5.948233 5.247069 2.895933 2.195173 2.666738 37 H 9.626817 7.869584 6.522556 5.666631 6.797138 38 H 11.439078 9.799130 8.131921 7.328553 8.376055 39 H 13.604800 12.075925 10.210107 9.432541 10.367457 40 H 12.463191 11.499818 9.153425 8.433914 8.954695 41 H 10.025776 9.049961 6.727922 5.956316 6.514931 42 H 3.744401 3.331953 1.087844 2.177236 2.830423 43 H 4.103923 2.764858 1.092710 2.153683 3.492289 16 17 18 19 20 16 C 0.000000 17 C 1.386478 0.000000 18 C 2.433056 1.395635 0.000000 19 C 2.809558 2.399909 1.385699 0.000000 20 C 2.395070 2.719862 2.366681 1.369736 0.000000 21 C 3.543207 4.672071 4.971786 4.269819 2.993005 22 C 4.486419 5.652776 6.072804 5.482759 4.285729 23 C 6.423573 7.612711 8.211686 7.783673 6.650435 24 C 6.534941 7.614582 7.981828 7.384987 6.295551 25 C 7.841089 8.831075 9.079456 8.421674 7.412214 26 C 8.961258 9.989624 10.332268 9.743018 8.722173 27 C 10.187344 11.152297 11.404761 10.771471 9.808720 28 C 10.425035 11.286737 11.369045 10.642886 9.765486 29 C 9.486503 10.281975 10.249068 9.452599 8.620494 30 C 8.160471 9.013219 9.047627 8.269769 7.368281 31 C 11.785120 12.598680 12.620284 11.874376 11.050341 32 H 4.996955 5.236629 5.481683 5.392928 5.088619 33 H 4.298081 5.445802 6.346135 6.246588 5.237742 34 H 1.083680 2.130332 3.399342 3.891743 3.398398 35 H 3.395888 2.136432 1.090362 2.177285 3.375101 36 H 3.942604 4.850133 4.838361 3.896619 2.685387 37 H 7.281549 8.477037 9.155076 8.798155 7.679414 38 H 9.005100 10.103730 10.584063 10.082547 9.015849 39 H 11.068610 12.058955 12.372180 11.780855 10.805204 40 H 9.903662 10.599889 10.426816 9.566575 8.828946 41 H 7.495589 8.277849 8.197737 7.347078 6.488247 42 H 4.064534 5.016443 5.096548 4.181381 2.927962 43 H 4.457229 5.690931 6.154266 5.497862 4.181080 21 22 23 24 25 21 C 0.000000 22 C 1.380643 0.000000 23 C 3.785398 2.420524 0.000000 24 C 3.523912 2.221529 1.406241 0.000000 25 C 4.803815 3.604089 2.555368 1.470453 0.000000 26 C 6.018298 4.725709 3.018713 2.506299 1.400853 27 C 7.217831 5.983777 4.403115 3.774878 2.419990 28 C 7.414243 6.329554 5.215819 4.262055 2.791823 29 C 6.473654 5.549679 4.970592 3.755018 2.420553 30 C 5.107574 4.166045 3.796276 2.476979 1.401684 31 C 8.794615 7.743772 6.620066 5.691741 4.221534 32 H 6.597383 7.805410 9.841666 10.004470 11.350071 33 H 4.648199 5.271742 6.602165 7.211938 8.656769 34 H 3.875211 4.593536 6.232855 6.575074 7.944233 35 H 6.008569 7.067952 9.154671 8.892524 9.928972 36 H 1.085350 2.089598 4.455335 3.865523 4.925813 37 H 4.832281 3.483918 1.081846 2.240407 2.942051 38 H 6.199190 4.839331 2.712810 2.745965 2.167321 39 H 8.151792 6.871752 5.056628 4.651329 3.403736 40 H 6.957377 6.193322 5.916512 4.623427 3.404963 41 H 4.480698 3.779926 4.071296 2.667552 2.149496 42 H 2.692483 3.885346 6.083128 5.894893 7.091199 43 H 2.770747 3.483437 5.199675 5.379197 6.694615 26 27 28 29 30 26 C 0.000000 27 C 1.385575 0.000000 28 C 2.409292 1.400767 0.000000 29 C 2.792171 2.429391 1.401598 0.000000 30 C 2.418099 2.790966 2.408463 1.384516 0.000000 31 C 3.715530 2.449632 1.429711 2.451200 3.715301 32 H 12.480687 13.732684 13.957311 12.962410 11.632857 33 H 9.499387 10.851891 11.416419 10.733529 9.365575 34 H 8.948632 10.229467 10.607529 9.783000 8.437931 35 H 11.178735 12.205439 12.115777 10.978156 9.831387 36 H 6.250217 7.323675 7.314726 6.225935 4.926298 37 H 2.884146 4.216563 5.264350 5.305057 4.317188 38 H 1.084556 2.129200 3.384692 3.876599 3.408993 39 H 2.147299 1.084350 2.158260 3.411378 3.875302 40 H 3.876691 3.411204 2.158822 1.084535 2.147386 41 H 3.397100 3.875056 3.395030 2.145573 1.084154 42 H 8.286146 9.438611 9.556005 8.545677 7.258767 43 H 7.692247 8.944932 9.312406 8.513407 7.189306 31 32 33 34 35 31 C 0.000000 32 H 15.318153 0.000000 33 H 12.835235 4.164574 0.000000 34 H 11.994022 5.218513 3.847465 0.000000 35 H 13.323634 6.119579 7.326207 4.260999 0.000000 36 H 8.632703 6.782029 5.427210 4.511304 5.823055 37 H 6.595689 10.681267 7.211437 6.981134 10.082411 38 H 4.576904 12.475520 9.222076 8.863161 11.459675 39 H 2.672305 14.614238 11.564466 11.042192 13.174702 40 H 2.674032 13.310161 11.368152 10.300519 11.096920 41 H 4.593829 10.890797 8.944908 7.888007 8.967024 42 H 10.880187 4.586923 3.829707 4.538688 6.135066 43 H 10.687603 5.131713 2.758158 4.516165 7.237168 36 37 38 39 40 36 H 0.000000 37 H 5.534113 0.000000 38 H 6.603194 2.212523 0.000000 39 H 8.323691 4.658151 2.451137 0.000000 40 H 6.552330 6.330464 4.961080 4.305974 0.000000 41 H 4.120466 4.802156 4.303040 4.959402 2.478536 42 H 2.668928 7.057397 8.451626 10.367256 8.890504 43 H 3.316544 6.027991 7.644472 9.761120 9.052760 41 42 43 41 H 0.000000 42 H 6.528547 0.000000 43 H 6.687736 1.783126 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170827 0.0584950 0.0553396 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 2805.5112116979 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.005420 -0.002200 0.001350 Rot= 1.000000 0.000030 0.000008 -0.000189 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2903 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2992 857. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10303337 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0070 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 -0.000092168 0.000049483 0.000020137 2 9 -0.000018632 -0.000055649 0.000000154 3 9 0.000019227 -0.000060751 -0.000115262 4 8 -0.000156812 -0.000173559 0.000218718 5 1 0.000148603 0.000012934 0.000002467 6 7 0.000195174 -0.000098628 -0.000041469 7 7 0.000236010 0.000054362 0.000047977 8 7 -0.000028426 -0.000022509 -0.000114511 9 7 -0.000005869 0.000009227 -0.000112959 10 7 -0.000037668 0.000038574 0.000055286 11 6 -0.000291925 0.000019521 0.000044664 12 6 -0.000065887 0.000025884 -0.000011691 13 6 -0.000089414 0.000018070 0.000022753 14 6 -0.000097292 0.000214219 -0.000032899 15 6 -0.000006167 -0.000081830 0.000027509 16 6 0.000064092 0.000104969 -0.000013119 17 6 -0.000014098 -0.000024513 -0.000087924 18 6 0.000004102 0.000056995 0.000030874 19 6 0.000033940 0.000002954 0.000082551 20 6 -0.000005541 0.000093598 -0.000008876 21 6 0.000061610 -0.000175735 -0.000000665 22 6 0.000062024 -0.000010312 -0.000017002 23 6 0.000071143 0.000040255 -0.000099481 24 6 -0.000039235 -0.000074420 0.000111273 25 6 -0.000010547 0.000039212 0.000018987 26 6 0.000014974 -0.000062229 -0.000042797 27 6 -0.000022356 -0.000007627 0.000101109 28 6 -0.000017949 -0.000004379 -0.000006545 29 6 -0.000013747 0.000078317 0.000012557 30 6 0.000028016 -0.000026231 -0.000013799 31 6 0.000077762 -0.000071572 -0.000081640 32 1 -0.000005190 -0.000011837 0.000014218 33 1 0.000008889 0.000039507 0.000011595 34 1 -0.000013375 0.000025285 0.000009039 35 1 -0.000007164 -0.000024076 0.000003612 36 1 -0.000021828 -0.000012136 -0.000007216 37 1 0.000013744 -0.000007132 -0.000015691 38 1 -0.000012465 0.000035068 0.000017003 39 1 0.000006186 0.000005667 -0.000024145 40 1 0.000009970 -0.000021391 -0.000015160 41 1 -0.000005604 0.000003677 0.000016934 42 1 0.000041152 0.000005549 -0.000003947 43 1 -0.000017260 0.000053189 -0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291925 RMS 0.000070674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220967 RMS 0.000051052 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= -7.32D-06 DEPred=-9.51D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 2.3701D-01 7.8760D-02 Trust test= 7.69D-01 RLast= 2.63D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00781 0.01049 0.01165 0.01197 Eigenvalues --- 0.01293 0.01438 0.01571 0.01680 0.01701 Eigenvalues --- 0.01727 0.01796 0.01833 0.01987 0.02044 Eigenvalues --- 0.02078 0.02078 0.02091 0.02139 0.02147 Eigenvalues --- 0.02158 0.02181 0.02181 0.02207 0.02212 Eigenvalues --- 0.02215 0.02236 0.02255 0.02291 0.02325 Eigenvalues --- 0.02363 0.02452 0.02510 0.02525 0.03023 Eigenvalues --- 0.03624 0.04545 0.05499 0.06784 0.07241 Eigenvalues --- 0.07874 0.08456 0.09387 0.11413 0.12841 Eigenvalues --- 0.15850 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16017 0.16052 Eigenvalues --- 0.16098 0.17510 0.20605 0.22012 0.22068 Eigenvalues --- 0.22550 0.22978 0.23473 0.23562 0.23677 Eigenvalues --- 0.23784 0.24017 0.24541 0.24840 0.24982 Eigenvalues --- 0.24998 0.25001 0.25193 0.25691 0.25849 Eigenvalues --- 0.26306 0.27843 0.28257 0.31971 0.34094 Eigenvalues --- 0.34363 0.34536 0.34953 0.35101 0.35303 Eigenvalues --- 0.35366 0.35380 0.35438 0.35524 0.35584 Eigenvalues --- 0.35766 0.35797 0.35877 0.36153 0.37327 Eigenvalues --- 0.39809 0.41019 0.41697 0.42025 0.42463 Eigenvalues --- 0.43387 0.43777 0.44391 0.45525 0.45588 Eigenvalues --- 0.46680 0.46728 0.46863 0.47064 0.48142 Eigenvalues --- 0.48808 0.49871 0.51627 0.52082 0.52389 Eigenvalues --- 0.53565 0.54022 0.54399 0.55857 0.57138 Eigenvalues --- 0.59712 0.63660 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.00779799D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95204 0.14094 -0.03535 -0.05373 -0.00389 Iteration 1 RMS(Cart)= 0.00194840 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34377 -0.00007 0.00013 -0.00012 0.00001 3.34379 R2 3.17665 -0.00009 0.00010 -0.00021 -0.00011 3.17654 R3 2.54560 0.00004 -0.00009 0.00004 -0.00005 2.54555 R4 2.59622 -0.00008 0.00013 -0.00028 -0.00015 2.59607 R5 1.82685 -0.00015 0.00009 -0.00031 -0.00023 1.82662 R6 2.65712 0.00015 0.00010 0.00041 0.00051 2.65763 R7 2.56685 0.00005 -0.00003 0.00014 0.00011 2.56696 R8 2.49458 0.00001 -0.00001 -0.00013 -0.00014 2.49445 R9 2.55207 -0.00003 0.00008 -0.00018 -0.00010 2.55197 R10 2.49435 -0.00002 -0.00000 -0.00005 -0.00005 2.49430 R11 2.54324 -0.00002 0.00003 0.00001 0.00005 2.54329 R12 2.72175 0.00005 -0.00008 0.00010 0.00002 2.72176 R13 2.53617 -0.00002 0.00000 -0.00007 -0.00006 2.53611 R14 2.52411 0.00011 -0.00012 0.00031 0.00019 2.52430 R15 2.19589 0.00007 -0.00002 0.00007 0.00005 2.19594 R16 2.04432 -0.00002 0.00003 -0.00011 -0.00008 2.04424 R17 2.04158 -0.00003 0.00003 -0.00011 -0.00008 2.04150 R18 2.92611 0.00001 -0.00001 0.00000 -0.00001 2.92610 R19 2.05573 0.00002 0.00003 -0.00005 -0.00002 2.05571 R20 2.06492 -0.00004 0.00003 -0.00014 -0.00011 2.06481 R21 2.95127 0.00003 -0.00036 0.00029 -0.00007 2.95120 R22 2.79292 -0.00015 0.00012 -0.00027 -0.00016 2.79276 R23 2.64226 -0.00005 0.00003 -0.00016 -0.00013 2.64213 R24 2.63714 0.00003 -0.00007 0.00017 0.00011 2.63725 R25 2.62006 0.00000 0.00003 -0.00002 0.00001 2.62008 R26 2.04786 -0.00002 0.00003 -0.00007 -0.00004 2.04782 R27 2.63737 0.00004 -0.00003 0.00023 0.00020 2.63757 R28 2.61859 0.00004 -0.00004 -0.00001 -0.00005 2.61854 R29 2.06048 -0.00001 0.00001 -0.00005 -0.00004 2.06044 R30 2.58843 -0.00005 -0.00003 -0.00018 -0.00021 2.58821 R31 2.60904 -0.00007 -0.00012 0.00004 -0.00008 2.60896 R32 2.05101 -0.00001 0.00001 -0.00001 -0.00000 2.05101 R33 2.65741 -0.00001 0.00003 -0.00012 -0.00009 2.65732 R34 2.04439 -0.00000 0.00000 -0.00003 -0.00002 2.04437 R35 2.77875 0.00003 -0.00002 0.00015 0.00013 2.77888 R36 2.64723 0.00003 -0.00003 0.00010 0.00007 2.64730 R37 2.64880 -0.00001 0.00001 0.00004 0.00005 2.64885 R38 2.61836 0.00004 -0.00002 0.00005 0.00002 2.61838 R39 2.04951 -0.00004 0.00004 -0.00014 -0.00010 2.04942 R40 2.64707 -0.00001 -0.00000 0.00003 0.00003 2.64710 R41 2.04912 -0.00002 0.00002 -0.00008 -0.00005 2.04907 R42 2.64864 0.00003 -0.00001 0.00008 0.00007 2.64870 R43 2.70176 -0.00005 0.00002 -0.00016 -0.00014 2.70163 R44 2.61636 0.00001 -0.00001 -0.00003 -0.00005 2.61631 R45 2.04947 -0.00002 0.00003 -0.00007 -0.00005 2.04943 R46 2.04875 -0.00001 0.00001 -0.00005 -0.00004 2.04872 A1 1.55435 0.00002 -0.00010 0.00009 -0.00001 1.55434 A2 1.90727 0.00003 -0.00022 0.00037 0.00016 1.90743 A3 1.78768 -0.00009 0.00024 -0.00067 -0.00043 1.78725 A4 1.78588 -0.00005 0.00027 -0.00070 -0.00043 1.78545 A5 1.91611 0.00003 -0.00016 0.00035 0.00019 1.91630 A6 2.11305 -0.00001 0.00004 -0.00021 -0.00017 2.11288 A7 2.25328 -0.00003 0.00012 -0.00013 -0.00001 2.25327 A8 1.95683 -0.00001 -0.00006 0.00012 0.00006 1.95689 A9 2.01010 0.00007 -0.00030 0.00083 0.00053 2.01062 A10 2.15166 -0.00004 0.00014 -0.00041 -0.00027 2.15138 A11 2.12141 -0.00003 0.00016 -0.00043 -0.00027 2.12114 A12 1.92499 0.00003 -0.00005 0.00020 0.00015 1.92514 A13 2.21674 0.00001 0.00001 0.00004 0.00005 2.21679 A14 2.14145 -0.00005 0.00004 -0.00023 -0.00019 2.14125 A15 1.95345 0.00005 0.00000 0.00011 0.00011 1.95356 A16 1.87918 -0.00003 0.00002 -0.00005 -0.00003 1.87915 A17 1.90890 0.00000 0.00002 0.00004 0.00006 1.90896 A18 1.92210 0.00002 -0.00007 0.00025 0.00018 1.92228 A19 1.88527 -0.00002 -0.00008 -0.00001 -0.00009 1.88518 A20 1.91494 -0.00001 0.00011 -0.00035 -0.00024 1.91470 A21 1.83676 0.00008 0.00007 -0.00001 0.00006 1.83682 A22 1.95616 0.00010 0.00007 0.00075 0.00082 1.95697 A23 1.95798 -0.00021 -0.00028 -0.00075 -0.00102 1.95696 A24 1.93370 -0.00014 0.00008 -0.00009 -0.00001 1.93369 A25 1.93470 0.00003 0.00010 -0.00022 -0.00012 1.93458 A26 1.84666 0.00012 -0.00004 0.00030 0.00026 1.84692 A27 2.09239 0.00007 0.00027 0.00026 0.00053 2.09292 A28 2.12948 -0.00003 -0.00028 -0.00013 -0.00041 2.12907 A29 2.06000 -0.00005 0.00000 -0.00015 -0.00015 2.05986 A30 2.07159 0.00007 -0.00008 0.00030 0.00022 2.07182 A31 2.13893 -0.00003 0.00013 -0.00015 -0.00003 2.13890 A32 2.07116 -0.00004 -0.00007 -0.00010 -0.00017 2.07099 A33 2.06368 -0.00003 0.00004 -0.00016 -0.00012 2.06356 A34 2.08952 0.00008 -0.00010 0.00038 0.00028 2.08979 A35 2.12895 -0.00005 0.00007 -0.00027 -0.00019 2.12875 A36 2.08180 -0.00000 -0.00002 -0.00007 -0.00010 2.08171 A37 2.05905 -0.00002 0.00004 -0.00009 -0.00006 2.05899 A38 2.14113 0.00002 -0.00001 0.00017 0.00016 2.14129 A39 2.06627 -0.00001 -0.00001 0.00018 0.00017 2.06644 A40 2.04366 -0.00004 -0.00017 0.00003 -0.00014 2.04353 A41 2.08492 0.00000 0.00013 0.00001 0.00014 2.08506 A42 2.15401 0.00003 0.00006 -0.00009 -0.00003 2.15398 A43 2.22823 -0.00022 -0.00031 -0.00001 -0.00032 2.22791 A44 2.04203 0.00011 0.00011 -0.00002 0.00009 2.04211 A45 2.01291 0.00011 0.00020 0.00003 0.00023 2.01314 A46 1.96805 0.00002 0.00008 -0.00011 -0.00004 1.96801 A47 2.19038 -0.00013 -0.00016 0.00001 -0.00016 2.19022 A48 2.12337 0.00012 0.00010 0.00013 0.00023 2.12360 A49 1.95021 0.00004 0.00001 0.00012 0.00013 1.95033 A50 2.09965 -0.00004 0.00008 -0.00020 -0.00012 2.09953 A51 2.23330 -0.00000 -0.00009 0.00008 -0.00001 2.23329 A52 1.99530 -0.00006 0.00007 -0.00022 -0.00015 1.99515 A53 2.10083 0.00004 -0.00005 0.00016 0.00011 2.10094 A54 2.18700 0.00002 -0.00002 0.00006 0.00004 2.18705 A55 2.12181 -0.00001 0.00005 -0.00008 -0.00002 2.12179 A56 2.07971 0.00000 -0.00002 0.00004 0.00002 2.07973 A57 2.08166 0.00001 -0.00003 0.00004 0.00000 2.08167 A58 2.10429 -0.00000 0.00002 -0.00001 0.00001 2.10429 A59 2.10941 0.00001 -0.00003 0.00011 0.00008 2.10949 A60 2.06948 -0.00001 0.00001 -0.00010 -0.00009 2.06939 A61 2.08901 -0.00002 0.00004 -0.00012 -0.00008 2.08893 A62 2.09933 -0.00000 0.00002 -0.00006 -0.00003 2.09929 A63 2.09485 0.00002 -0.00007 0.00018 0.00011 2.09496 A64 2.09793 0.00003 -0.00008 0.00019 0.00011 2.09804 A65 2.09203 -0.00003 0.00002 -0.00010 -0.00008 2.09195 A66 2.09323 -0.00000 0.00006 -0.00009 -0.00003 2.09320 A67 2.08810 -0.00002 0.00006 -0.00014 -0.00008 2.08802 A68 2.09429 0.00002 -0.00008 0.00019 0.00011 2.09441 A69 2.10079 -0.00000 0.00002 -0.00005 -0.00003 2.10076 A70 2.10538 0.00001 -0.00001 0.00005 0.00004 2.10542 A71 2.07948 0.00001 -0.00006 0.00011 0.00005 2.07953 A72 2.09832 -0.00002 0.00007 -0.00016 -0.00009 2.09823 A73 3.14145 0.00004 0.00099 -0.00031 0.00068 3.14213 A74 3.14192 -0.00004 -0.00008 -0.00148 -0.00156 3.14036 D1 -0.00575 -0.00003 0.00017 -0.00176 -0.00159 -0.00734 D2 3.07967 -0.00000 0.00037 -0.00123 -0.00087 3.07880 D3 0.00083 0.00003 -0.00013 0.00151 0.00138 0.00221 D4 3.13495 0.00002 -0.00010 0.00073 0.00063 3.13557 D5 -2.87063 0.00002 0.00028 0.00113 0.00142 -2.86922 D6 -0.76750 -0.00004 0.00047 0.00143 0.00190 -0.76560 D7 1.30719 0.00004 0.00027 0.00182 0.00209 1.30928 D8 0.00048 0.00012 0.00038 0.00245 0.00284 0.00332 D9 3.13612 -0.00000 -0.00012 0.00009 -0.00003 3.13609 D10 -0.00421 -0.00006 -0.00015 -0.00127 -0.00141 -0.00562 D11 3.13821 -0.00003 -0.00026 -0.00035 -0.00061 3.13760 D12 -0.00578 0.00008 0.00032 0.00158 0.00190 -0.00388 D13 -3.10931 0.00007 0.00028 0.00126 0.00154 -3.10777 D14 0.00330 -0.00013 -0.00044 -0.00254 -0.00298 0.00031 D15 -3.13246 -0.00000 0.00005 -0.00022 -0.00017 -3.13263 D16 0.00661 -0.00001 -0.00011 -0.00018 -0.00029 0.00632 D17 -3.13577 -0.00004 -0.00001 -0.00105 -0.00105 -3.13682 D18 3.10618 0.00001 -0.00007 0.00018 0.00011 3.10629 D19 -0.03620 -0.00002 0.00004 -0.00069 -0.00065 -0.03685 D20 1.78085 0.00002 -0.00001 0.00050 0.00049 1.78134 D21 -0.33391 -0.00001 0.00006 0.00016 0.00022 -0.33368 D22 -2.41376 0.00002 -0.00010 0.00059 0.00049 -2.41326 D23 -1.31458 0.00000 -0.00006 0.00010 0.00004 -1.31453 D24 2.85385 -0.00003 0.00001 -0.00024 -0.00023 2.85362 D25 0.77400 0.00001 -0.00015 0.00019 0.00004 0.77404 D26 0.00926 0.00003 -0.00015 0.00150 0.00135 0.01061 D27 -3.07860 0.00001 -0.00033 0.00101 0.00067 -3.07793 D28 -0.00877 -0.00001 0.00005 -0.00034 -0.00029 -0.00905 D29 -3.13997 -0.00001 0.00007 -0.00071 -0.00064 -3.14060 D30 1.14786 0.00009 -0.00051 0.00065 0.00014 1.14800 D31 -0.96999 -0.00000 -0.00068 -0.00019 -0.00088 -0.97087 D32 -3.01473 -0.00009 -0.00075 -0.00037 -0.00112 -3.01585 D33 -3.04557 0.00009 -0.00053 0.00083 0.00030 -3.04527 D34 1.11977 -0.00000 -0.00070 -0.00002 -0.00072 1.11905 D35 -0.92497 -0.00009 -0.00076 -0.00020 -0.00096 -0.92593 D36 -0.95454 0.00008 -0.00049 0.00054 0.00005 -0.95449 D37 -3.07239 -0.00002 -0.00066 -0.00031 -0.00097 -3.07335 D38 1.16606 -0.00010 -0.00072 -0.00049 -0.00121 1.16485 D39 -0.04381 -0.00004 -0.00052 0.00004 -0.00048 -0.04428 D40 -3.12913 -0.00001 -0.00040 0.00036 -0.00004 -3.12918 D41 2.00210 0.00004 -0.00034 0.00045 0.00011 2.00221 D42 -1.08323 0.00006 -0.00022 0.00076 0.00055 -1.08268 D43 -2.18303 0.00008 -0.00020 0.00032 0.00012 -2.18290 D44 1.01483 0.00010 -0.00008 0.00064 0.00056 1.01539 D45 0.10531 -0.00005 -0.00047 -0.00064 -0.00111 0.10420 D46 -3.03087 -0.00004 -0.00024 -0.00072 -0.00096 -3.03183 D47 -1.94241 -0.00004 -0.00045 -0.00001 -0.00045 -1.94286 D48 1.20459 -0.00004 -0.00021 -0.00009 -0.00030 1.20429 D49 2.24337 0.00003 -0.00058 0.00004 -0.00054 2.24283 D50 -0.89282 0.00004 -0.00034 -0.00004 -0.00039 -0.89320 D51 -3.10869 -0.00001 0.00012 -0.00038 -0.00025 -3.10894 D52 -0.02678 0.00001 -0.00037 0.00054 0.00017 -0.02660 D53 -0.02114 -0.00003 -0.00000 -0.00068 -0.00068 -0.02182 D54 3.06077 -0.00001 -0.00049 0.00024 -0.00026 3.06051 D55 0.05043 0.00007 -0.00069 0.00221 0.00151 0.05195 D56 -3.12822 0.00002 -0.00020 0.00071 0.00051 -3.12771 D57 -3.03590 0.00009 -0.00058 0.00250 0.00192 -3.03397 D58 0.06864 0.00004 -0.00009 0.00100 0.00092 0.06955 D59 3.13775 0.00002 -0.00012 0.00085 0.00073 3.13848 D60 -0.05304 -0.00000 0.00017 -0.00028 -0.00011 -0.05316 D61 0.05349 -0.00000 0.00035 -0.00003 0.00032 0.05381 D62 -3.13730 -0.00002 0.00063 -0.00116 -0.00053 -3.13783 D63 -3.10845 0.00000 0.00005 -0.00018 -0.00013 -3.10859 D64 0.08438 -0.00001 -0.00001 -0.00027 -0.00027 0.08410 D65 0.08305 0.00003 -0.00025 0.00099 0.00074 0.08379 D66 -3.00731 0.00001 -0.00030 0.00090 0.00060 -3.00671 D67 -0.03611 -0.00002 0.00015 -0.00069 -0.00053 -0.03664 D68 3.05172 -0.00001 0.00021 -0.00060 -0.00039 3.05133 D69 3.06425 -0.00007 0.00051 -0.00184 -0.00133 3.06292 D70 -0.03945 -0.00001 0.00001 -0.00031 -0.00030 -0.03975 D71 0.08198 -0.00005 -0.00035 -0.00088 -0.00123 0.08075 D72 -3.12047 -0.00002 -0.00014 -0.00032 -0.00046 -3.12093 D73 -3.06494 -0.00006 -0.00058 -0.00080 -0.00138 -3.06632 D74 0.01579 -0.00003 -0.00037 -0.00024 -0.00061 0.01518 D75 0.00431 -0.00002 0.00008 -0.00103 -0.00095 0.00336 D76 3.13491 -0.00001 0.00006 -0.00064 -0.00058 3.13434 D77 -3.12910 -0.00000 0.00004 -0.00017 -0.00013 -3.12923 D78 0.00151 0.00000 0.00002 0.00023 0.00024 0.00175 D79 -3.06498 -0.00001 -0.00023 -0.00096 -0.00119 -3.06617 D80 0.07663 -0.00001 -0.00020 -0.00104 -0.00125 0.07539 D81 0.08821 -0.00002 -0.00020 -0.00138 -0.00158 0.08663 D82 -3.05335 -0.00002 -0.00018 -0.00146 -0.00164 -3.05499 D83 -3.13863 -0.00000 0.00003 -0.00007 -0.00005 -3.13868 D84 0.00933 -0.00000 0.00004 -0.00019 -0.00015 0.00918 D85 0.00293 -0.00000 0.00000 0.00001 0.00001 0.00294 D86 -3.13229 -0.00000 0.00001 -0.00011 -0.00010 -3.13238 D87 3.13892 0.00000 -0.00003 0.00008 0.00005 3.13898 D88 -0.00131 0.00000 -0.00005 0.00012 0.00008 -0.00123 D89 -0.00265 0.00000 -0.00000 0.00000 -0.00000 -0.00265 D90 3.14031 0.00000 -0.00002 0.00004 0.00002 3.14033 D91 -0.00103 -0.00000 0.00000 -0.00003 -0.00002 -0.00106 D92 -3.14066 -0.00000 0.00001 -0.00004 -0.00003 -3.14069 D93 3.13433 0.00000 -0.00001 0.00009 0.00008 3.13441 D94 -0.00529 0.00000 -0.00000 0.00008 0.00007 -0.00522 D95 -0.00119 0.00000 -0.00000 0.00004 0.00003 -0.00115 D96 3.14103 0.00000 -0.00001 0.00007 0.00007 3.14110 D97 3.13844 0.00000 -0.00001 0.00005 0.00004 3.13848 D98 -0.00252 0.00000 -0.00001 0.00008 0.00007 -0.00245 D99 0.00147 -0.00000 0.00000 -0.00002 -0.00002 0.00145 D100 -3.14107 0.00000 0.00001 0.00002 0.00003 -3.14104 D101 -3.14075 -0.00000 0.00000 -0.00006 -0.00006 -3.14081 D102 -0.00010 -0.00000 0.00001 -0.00002 -0.00001 -0.00011 D103 0.00046 0.00000 0.00000 0.00000 0.00001 0.00047 D104 3.14068 0.00000 0.00002 -0.00003 -0.00001 3.14066 D105 -3.14018 -0.00000 -0.00000 -0.00004 -0.00004 -3.14022 D106 0.00004 -0.00000 0.00002 -0.00008 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.007832 0.000006 NO RMS Displacement 0.001949 0.000004 NO Predicted change in Energy=-2.001705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189179 5.357749 7.720806 2 9 0 -0.340224 7.431514 1.455103 3 9 0 2.954094 10.149991 4.818227 4 8 0 2.718301 5.926332 5.045711 5 1 0 1.772815 5.736473 4.979878 6 7 0 5.157720 6.080399 1.637322 7 7 0 4.909087 8.143143 2.530347 8 7 0 4.743367 7.192626 3.475206 9 7 0 1.877521 7.728657 8.746013 10 7 0 -0.096462 9.143087 15.947417 11 6 0 5.154872 7.425793 1.449973 12 6 0 4.890088 5.972976 2.925439 13 6 0 4.409320 7.543452 4.831592 14 6 0 2.907774 7.317040 5.134449 15 6 0 2.013671 8.098416 4.120070 16 6 0 1.195585 7.398228 3.228266 17 6 0 0.441815 8.115864 2.312204 18 6 0 0.429412 9.511469 2.297248 19 6 0 1.266712 10.205733 3.155746 20 6 0 2.048779 9.490167 4.023043 21 6 0 2.555639 7.842676 6.470038 22 6 0 2.198193 7.122515 7.592385 23 6 0 1.762152 5.505476 9.339886 24 6 0 1.639130 6.852168 9.725456 25 6 0 1.270025 7.321141 11.069428 26 6 0 1.101724 6.429563 12.136786 27 6 0 0.750310 6.893901 13.394064 28 6 0 0.563114 8.266878 13.599222 29 6 0 0.731561 9.167820 12.538796 30 6 0 1.082444 8.693190 11.286429 31 6 0 0.199895 8.749960 14.894819 32 1 0 5.346680 7.892012 0.492860 33 1 0 4.795175 5.060588 3.496069 34 1 0 1.168215 6.315618 3.189279 35 1 0 -0.281347 10.009537 1.637254 36 1 0 2.571501 8.920659 6.595282 37 1 0 1.609416 4.622970 9.946699 38 1 0 1.248672 5.363810 11.999942 39 1 0 0.622074 6.199743 14.217141 40 1 0 0.586275 10.230161 12.701539 41 1 0 1.214358 9.381512 10.459291 42 1 0 4.666476 8.590734 4.974621 43 1 0 4.989890 6.924256 5.519650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068056 0.000000 3 F 5.654701 5.436290 0.000000 4 O 2.785568 4.951022 4.236347 0.000000 5 H 2.798120 4.445463 4.571727 0.966605 0.000000 6 N 6.807587 5.664461 5.615666 4.194237 4.769544 7 N 6.488234 5.405353 3.617158 4.005102 4.650641 8 N 5.283537 5.475471 3.708262 2.858474 3.634363 9 N 2.601804 7.626537 4.738077 4.200895 4.261870 10 N 9.339704 14.595071 11.583550 11.709723 11.635555 11 C 7.238472 5.495102 4.858993 4.595061 5.172266 12 C 5.537956 5.625424 4.977767 3.035521 3.740862 13 C 4.248986 5.828497 2.985281 2.349568 3.199737 14 C 3.323318 4.909194 2.850921 1.406358 1.951978 15 C 4.528505 3.617683 2.362367 2.463993 2.525085 16 C 5.033259 2.346045 3.632152 2.790743 2.482492 17 C 6.317710 1.347049 4.090155 4.177140 3.814387 18 C 7.054442 2.372290 3.624509 5.064214 4.822015 19 C 6.722623 3.629149 2.369431 4.898198 4.853645 20 C 5.547075 4.066904 1.373783 3.767629 3.883543 21 C 2.805989 5.805571 2.865475 2.393228 2.696198 22 C 1.769455 6.648705 4.175279 2.861279 2.987851 23 C 1.680951 8.384475 6.590724 4.419421 4.366136 24 C 2.560169 8.523628 6.056870 4.890991 4.876798 25 C 3.989113 9.748863 7.065125 6.350446 6.312415 26 C 4.672497 10.825040 8.416304 7.290399 7.221639 27 C 6.051113 12.000712 9.434181 8.631580 8.554746 28 C 6.757433 12.206289 9.293481 9.126091 9.064183 29 C 6.313028 11.269949 8.093918 8.402423 8.366337 30 C 5.006366 10.013530 6.889338 7.019836 6.999384 31 C 8.181125 13.515029 10.539612 10.550837 10.481471 32 H 8.284655 5.786092 5.434311 5.612551 6.127984 33 H 4.972718 6.013249 5.571329 2.732089 3.434119 34 H 4.742849 2.554991 4.532687 2.449623 1.976663 35 H 8.046877 2.585120 4.539426 6.106392 5.801016 36 H 3.755968 6.092384 2.194439 3.374717 3.658752 37 H 2.414669 9.154027 7.658808 5.191152 5.092730 38 H 4.381278 10.862487 8.797331 7.130047 7.049461 39 H 6.735514 12.857406 10.458603 9.411910 9.320185 40 H 7.149643 11.626398 8.231622 9.037709 9.012500 41 H 4.963895 9.343160 5.953054 6.595981 6.604707 42 H 4.912303 6.228791 2.321205 3.301435 4.064493 43 H 3.891403 6.722200 3.878380 2.525982 3.471564 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 2.187820 1.350446 0.000000 9 N 8.000622 6.927964 6.023438 0.000000 10 N 15.548805 14.355249 13.519774 7.599832 0.000000 11 C 1.358379 1.319927 2.079729 8.004058 15.514558 12 C 1.320005 2.205919 1.345851 6.785061 14.299902 13 C 3.592213 2.430046 1.440295 4.665511 12.100516 14 C 4.338368 3.386597 2.477491 3.778128 11.370144 15 C 4.485697 3.303430 2.947464 4.642694 12.059443 16 C 4.468366 3.851244 3.562303 5.569538 12.903129 17 C 5.180574 4.472678 4.550636 6.603415 13.684443 18 C 5.879171 4.689792 5.037343 6.845583 13.665261 19 C 5.870600 4.232292 4.611724 6.144923 12.907917 20 C 5.194584 3.496280 3.583242 5.043678 12.120777 21 C 5.764685 4.598930 3.765333 2.377584 9.927005 22 C 6.731091 5.832226 4.840866 1.342049 8.896894 23 C 8.437412 7.951748 6.791803 2.304025 7.768277 24 C 8.854040 8.008048 6.986975 1.335804 6.853714 25 C 10.277074 9.318495 8.351815 2.435852 5.383452 26 C 11.261074 10.474542 9.426919 3.713065 4.829055 27 C 12.582052 11.699417 10.696610 4.855080 3.506491 28 C 12.999160 11.892131 11.005645 5.056776 2.591680 29 C 12.164095 10.893610 10.106663 4.215403 3.507839 30 C 10.795361 9.571558 8.756098 2.831287 4.828772 31 C 14.403743 13.244806 12.388542 6.454867 1.162041 32 H 2.151149 2.099026 3.122101 8.954121 16.432782 33 H 2.150906 3.232296 2.132769 6.572154 13.986815 34 H 4.287197 4.215230 3.692236 5.777291 13.128751 35 H 6.709812 5.587633 6.046553 7.771588 14.337563 36 H 6.271920 4.753160 4.175880 2.555019 9.727792 37 H 9.152066 8.847695 7.635770 3.340482 7.703902 38 H 11.098561 10.525994 9.393007 4.071364 5.628044 39 H 13.373040 12.599065 11.548161 5.817815 3.489044 40 H 12.670262 11.247021 10.565663 4.855000 3.490500 41 H 10.211494 8.834746 8.125427 2.471242 5.647532 42 H 4.204839 2.496732 2.051552 4.769155 11.974679 43 H 3.976523 3.229264 2.076667 4.554484 11.812389 11 12 13 14 15 11 C 0.000000 12 C 2.087531 0.000000 13 C 3.464829 2.516138 0.000000 14 C 4.317017 3.258189 1.548426 0.000000 15 C 4.177198 3.770731 2.559957 1.561709 0.000000 16 C 4.340396 3.971448 3.594417 2.563536 1.398157 17 C 4.840718 4.975455 4.734561 3.831989 2.395708 18 C 5.234300 5.728280 5.112305 4.359760 2.798084 19 C 5.074989 5.576569 4.446592 3.866897 2.434882 20 C 4.531020 4.652784 3.164743 2.587581 1.395570 21 C 5.668408 4.637846 2.492022 1.477867 2.425177 22 C 6.823720 5.508913 3.562057 2.565696 3.611566 23 C 8.800505 7.151760 5.611199 4.720161 5.833788 24 C 9.009612 7.588276 5.665839 4.785699 5.754457 25 C 10.374820 9.013709 6.986787 6.156803 7.032122 26 C 11.472944 9.970411 8.096098 7.285751 8.239203 27 C 12.741443 11.295042 9.334141 8.547218 9.436838 28 C 13.015219 11.743694 9.601457 8.834705 9.590977 29 C 12.064922 10.950663 8.692841 7.936350 8.582680 30 C 10.721326 9.581434 7.352205 6.562963 7.251044 31 C 14.389895 13.152019 10.974673 10.229892 10.945753 32 H 1.081765 3.131871 4.452498 5.274770 4.930335 33 H 3.148029 1.080315 2.845544 3.367216 4.165878 34 H 4.488999 3.746913 3.835301 2.795103 2.181637 35 H 6.021900 6.685580 6.187707 5.445218 3.883795 36 H 5.948330 5.247135 2.895665 2.195155 2.667196 37 H 9.623950 7.866601 6.521732 5.665818 6.796451 38 H 11.437308 9.796816 8.131776 7.328215 8.375899 39 H 13.603309 12.073521 10.209668 9.432289 10.367852 40 H 12.463317 11.498633 9.152603 8.434245 8.956752 41 H 10.025981 9.049201 6.727350 5.956816 6.516976 42 H 3.744163 3.331937 1.087836 2.177354 2.830195 43 H 4.103782 2.764927 1.092653 2.153571 3.492185 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.433023 1.395740 0.000000 19 C 2.809341 2.399911 1.385674 0.000000 20 C 2.394957 2.719929 2.366680 1.369623 0.000000 21 C 3.543496 4.672309 4.971708 4.269648 2.993145 22 C 4.486288 5.652603 6.072410 5.482486 4.285826 23 C 6.423037 7.612210 8.211146 7.783409 6.650469 24 C 6.535166 7.614907 7.982078 7.385538 6.296377 25 C 7.841894 8.832129 9.080490 8.423018 7.413681 26 C 8.961521 9.990071 10.332795 9.744011 8.723362 27 C 10.188036 11.153295 11.405874 10.773024 9.810334 28 C 10.426472 11.288681 11.371082 10.645206 9.767643 29 C 9.488559 10.284637 10.251766 9.455436 8.623052 30 C 8.162335 9.015566 9.049939 8.272227 7.370600 31 C 11.786732 12.600905 12.622653 11.877003 11.052683 32 H 4.995784 5.236203 5.482517 5.393552 5.088462 33 H 4.300387 5.448669 6.348811 6.248071 5.238469 34 H 1.083658 2.130212 3.399266 3.891506 3.398282 35 H 3.395818 2.136473 1.090340 2.177338 3.375089 36 H 3.943062 4.850569 4.838461 3.896703 2.685888 37 H 7.280841 8.476386 9.154448 8.797824 7.679345 38 H 9.004664 10.103321 10.583786 10.082873 9.016535 39 H 11.068905 12.059500 12.372894 11.782104 10.806573 40 H 9.906261 10.603273 10.430263 9.570044 8.831919 41 H 7.498100 8.280926 8.200731 7.350092 6.491021 42 H 4.064346 5.016146 5.095958 4.180301 2.926912 43 H 4.457784 5.691452 6.154308 5.497107 4.180175 21 22 23 24 25 21 C 0.000000 22 C 1.380603 0.000000 23 C 3.785255 2.420476 0.000000 24 C 3.524038 2.221628 1.406193 0.000000 25 C 4.804081 3.604271 2.555414 1.470522 0.000000 26 C 6.018538 4.725887 3.018734 2.506374 1.400889 27 C 7.218139 5.983987 4.403170 3.774974 2.420035 28 C 7.414538 6.329703 5.215839 4.262074 2.791774 29 C 6.474032 5.549889 4.970705 3.755105 2.420581 30 C 5.107964 4.166278 3.796387 2.477074 1.401712 31 C 8.794864 7.743856 6.620015 5.691689 4.221412 32 H 6.596893 7.804381 9.839424 10.003401 11.349396 33 H 4.647583 5.270262 6.599042 7.209413 8.654048 34 H 3.875595 4.593396 6.232099 6.575049 7.944696 35 H 6.008292 7.067291 9.153851 8.892481 9.929760 36 H 1.085350 2.089712 4.455488 3.866001 4.926487 37 H 4.832082 3.483845 1.081835 2.240347 2.942079 38 H 6.199418 4.839544 2.712864 2.746079 2.167361 39 H 8.152025 6.871903 5.056620 4.651376 3.403744 40 H 6.957735 6.193480 5.916590 4.623463 3.404952 41 H 4.481205 3.780232 4.071462 2.667682 2.149534 42 H 2.692860 3.885972 6.083539 5.895580 7.091855 43 H 2.769894 3.482688 5.198599 5.377880 6.692903 26 27 28 29 30 26 C 0.000000 27 C 1.385586 0.000000 28 C 2.409262 1.400784 0.000000 29 C 2.792254 2.429515 1.401633 0.000000 30 C 2.418157 2.791035 2.408414 1.384492 0.000000 31 C 3.715411 2.449526 1.429639 2.451146 3.715184 32 H 12.479560 13.731857 13.957069 12.962700 11.633002 33 H 9.496192 10.848607 11.413341 10.730947 9.363219 34 H 8.948480 10.229697 10.608510 9.784641 8.439434 35 H 11.178966 12.206313 12.117701 10.980806 9.833579 36 H 6.250926 7.324474 7.315479 6.226703 4.927057 37 H 2.884097 4.216576 5.264384 5.305211 4.317322 38 H 1.084504 2.129112 3.384595 3.876630 3.409032 39 H 2.147267 1.084323 2.158320 3.411497 3.875344 40 H 3.876748 3.411324 2.158901 1.084510 2.147324 41 H 3.397157 3.875105 3.394952 2.145483 1.084134 42 H 8.287022 9.439418 9.556475 8.545954 7.259112 43 H 7.690842 8.943230 9.310128 8.510897 7.187003 31 32 33 34 35 31 C 0.000000 32 H 15.318025 0.000000 33 H 12.831974 4.164179 0.000000 34 H 11.995138 5.216825 3.850203 0.000000 35 H 13.325958 6.121130 7.329281 4.260874 0.000000 36 H 8.633421 6.782277 5.426785 4.511797 5.822924 37 H 6.595657 10.678429 7.207718 6.980146 10.081515 38 H 4.576708 12.473909 9.218757 8.862291 11.459016 39 H 2.672281 14.613062 11.560875 11.041986 13.175138 40 H 2.674091 13.310907 11.365738 10.302689 11.100443 41 H 4.593680 10.891485 8.943104 7.890179 8.969944 42 H 10.880534 4.586619 3.829440 4.538880 6.134490 43 H 10.685085 5.131517 2.757907 4.517331 7.237257 36 37 38 39 40 36 H 0.000000 37 H 5.534232 0.000000 38 H 6.603893 2.212417 0.000000 39 H 8.324445 4.658083 2.450996 0.000000 40 H 6.553037 6.330604 4.961086 4.306112 0.000000 41 H 4.121261 4.802348 4.303105 4.959424 2.478380 42 H 2.669140 7.057643 8.452784 10.368134 8.890501 43 H 3.315300 6.026797 7.643683 9.759564 9.049882 41 42 43 41 H 0.000000 42 H 6.528710 0.000000 43 H 6.685268 1.782920 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170481 0.0584911 0.0553401 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 2805.5256770794 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.001455 0.000462 -0.000444 Rot= 1.000000 -0.000004 0.000001 0.000044 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2617 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3162 3082. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10303472 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0070 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 0.000062617 0.000030820 0.000077644 2 9 0.000000536 -0.000026439 -0.000034218 3 9 -0.000018819 -0.000004894 -0.000030336 4 8 -0.000043889 0.000002959 0.000024012 5 1 0.000020059 0.000013000 -0.000042661 6 7 -0.000133108 0.000070731 -0.000074264 7 7 -0.000132991 -0.000126121 -0.000089019 8 7 0.000050344 -0.000046597 0.000073344 9 7 0.000034861 0.000018112 -0.000006176 10 7 0.000033117 -0.000000662 0.000027382 11 6 0.000215624 0.000104928 -0.000121875 12 6 0.000000703 0.000016535 0.000145436 13 6 -0.000039550 -0.000035858 0.000037699 14 6 -0.000058041 0.000061538 0.000024882 15 6 0.000047176 -0.000074788 0.000021071 16 6 0.000033144 0.000033725 0.000018397 17 6 -0.000033370 0.000045253 0.000002933 18 6 0.000002334 -0.000042539 0.000006598 19 6 -0.000010633 0.000046284 0.000037656 20 6 0.000061538 0.000013024 -0.000037306 21 6 0.000000100 -0.000053361 -0.000020428 22 6 -0.000055178 -0.000041235 -0.000015621 23 6 -0.000045418 0.000001859 -0.000092728 24 6 0.000014957 0.000002564 0.000076384 25 6 0.000004003 0.000030484 -0.000006929 26 6 0.000004220 -0.000014600 -0.000049801 27 6 -0.000005090 0.000032389 0.000042718 28 6 0.000037973 -0.000033564 -0.000005704 29 6 -0.000008412 0.000025199 0.000034059 30 6 0.000023270 -0.000055175 -0.000029986 31 6 -0.000061354 0.000012555 -0.000028920 32 1 0.000000956 0.000000641 -0.000024091 33 1 -0.000000750 0.000008402 0.000023719 34 1 -0.000011985 -0.000010274 0.000027668 35 1 -0.000011614 -0.000006757 -0.000003017 36 1 -0.000003567 -0.000005271 0.000015141 37 1 0.000001224 -0.000012661 -0.000007500 38 1 -0.000006332 0.000003299 0.000001479 39 1 0.000004025 0.000002683 -0.000004678 40 1 0.000006173 -0.000008046 -0.000000992 41 1 0.000000147 0.000006064 -0.000000704 42 1 0.000014736 0.000003245 -0.000008185 43 1 0.000006262 0.000012551 0.000016916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215624 RMS 0.000046770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155233 RMS 0.000030362 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.35D-06 DEPred=-2.00D-06 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-03 DXNew= 2.3701D-01 2.8263D-02 Trust test= 6.76D-01 RLast= 9.42D-03 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00731 0.00970 0.01166 0.01196 Eigenvalues --- 0.01280 0.01452 0.01570 0.01685 0.01725 Eigenvalues --- 0.01781 0.01796 0.01851 0.01992 0.02046 Eigenvalues --- 0.02076 0.02078 0.02083 0.02139 0.02146 Eigenvalues --- 0.02154 0.02180 0.02181 0.02208 0.02211 Eigenvalues --- 0.02215 0.02216 0.02264 0.02304 0.02331 Eigenvalues --- 0.02367 0.02465 0.02512 0.02527 0.03294 Eigenvalues --- 0.04268 0.04531 0.05481 0.06854 0.07496 Eigenvalues --- 0.07857 0.08493 0.09366 0.11531 0.12860 Eigenvalues --- 0.15887 0.15930 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16054 Eigenvalues --- 0.16215 0.17629 0.20288 0.22038 0.22157 Eigenvalues --- 0.22925 0.23026 0.23407 0.23565 0.23661 Eigenvalues --- 0.23805 0.24001 0.24604 0.24868 0.24949 Eigenvalues --- 0.24998 0.25052 0.25239 0.25627 0.25867 Eigenvalues --- 0.27520 0.28004 0.30077 0.32503 0.34143 Eigenvalues --- 0.34331 0.34712 0.34947 0.35115 0.35283 Eigenvalues --- 0.35357 0.35375 0.35440 0.35526 0.35662 Eigenvalues --- 0.35795 0.35843 0.35891 0.36089 0.37385 Eigenvalues --- 0.39994 0.41019 0.41682 0.41853 0.42461 Eigenvalues --- 0.43511 0.43695 0.44408 0.45505 0.45694 Eigenvalues --- 0.46675 0.46767 0.46825 0.46904 0.48246 Eigenvalues --- 0.48842 0.49480 0.51438 0.52169 0.52724 Eigenvalues --- 0.53329 0.54016 0.54395 0.55862 0.57204 Eigenvalues --- 0.60096 0.66356 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.42010087D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97549 0.04861 0.02365 -0.01464 -0.04141 RFO-DIIS coefs: 0.00830 Iteration 1 RMS(Cart)= 0.00169902 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34379 -0.00003 0.00007 -0.00013 -0.00006 3.34373 R2 3.17654 -0.00006 0.00003 -0.00019 -0.00016 3.17638 R3 2.54555 0.00003 -0.00005 0.00007 0.00002 2.54558 R4 2.59607 -0.00003 0.00006 -0.00009 -0.00003 2.59604 R5 1.82662 -0.00002 0.00002 -0.00011 -0.00009 1.82653 R6 2.65763 -0.00001 0.00007 0.00008 0.00015 2.65778 R7 2.56696 0.00000 -0.00000 0.00004 0.00004 2.56700 R8 2.49445 0.00016 -0.00002 0.00011 0.00009 2.49454 R9 2.55197 0.00009 0.00002 0.00004 0.00006 2.55203 R10 2.49430 0.00001 -0.00001 -0.00001 -0.00001 2.49429 R11 2.54329 -0.00009 0.00002 -0.00009 -0.00007 2.54322 R12 2.72176 0.00005 -0.00004 0.00012 0.00007 2.72184 R13 2.53611 0.00000 -0.00001 0.00002 0.00000 2.53611 R14 2.52430 0.00002 -0.00005 0.00010 0.00005 2.52436 R15 2.19594 0.00002 -0.00001 0.00003 0.00002 2.19596 R16 2.04424 0.00002 0.00001 0.00001 0.00001 2.04425 R17 2.04150 0.00001 0.00001 -0.00002 -0.00001 2.04149 R18 2.92610 0.00000 0.00000 0.00001 0.00002 2.92612 R19 2.05571 0.00001 -0.00001 0.00000 -0.00001 2.05570 R20 2.06481 0.00001 0.00000 -0.00002 -0.00002 2.06480 R21 2.95120 -0.00006 -0.00008 -0.00018 -0.00026 2.95094 R22 2.79276 -0.00003 0.00006 -0.00013 -0.00007 2.79270 R23 2.64213 -0.00003 0.00000 -0.00008 -0.00008 2.64205 R24 2.63725 0.00003 0.00005 0.00000 0.00006 2.63730 R25 2.62008 0.00001 0.00001 0.00001 0.00002 2.62009 R26 2.04782 0.00001 0.00002 -0.00001 0.00001 2.04782 R27 2.63757 -0.00002 0.00001 -0.00000 0.00001 2.63758 R28 2.61854 0.00004 -0.00003 0.00009 0.00006 2.61861 R29 2.06044 0.00001 -0.00000 0.00000 -0.00000 2.06044 R30 2.58821 0.00002 -0.00004 -0.00000 -0.00004 2.58817 R31 2.60896 -0.00000 -0.00007 0.00002 -0.00005 2.60891 R32 2.05101 -0.00000 -0.00001 0.00002 0.00001 2.05102 R33 2.65732 0.00002 0.00001 0.00001 0.00002 2.65734 R34 2.04437 0.00001 -0.00000 0.00001 0.00001 2.04438 R35 2.77888 -0.00003 0.00000 -0.00001 -0.00001 2.77888 R36 2.64730 -0.00001 -0.00001 0.00001 0.00000 2.64730 R37 2.64885 -0.00004 0.00003 -0.00006 -0.00003 2.64882 R38 2.61838 0.00004 -0.00002 0.00008 0.00006 2.61843 R39 2.04942 -0.00000 0.00001 -0.00005 -0.00004 2.04938 R40 2.64710 -0.00002 0.00001 -0.00004 -0.00002 2.64708 R41 2.04907 -0.00001 0.00001 -0.00003 -0.00002 2.04905 R42 2.64870 -0.00000 0.00000 0.00001 0.00001 2.64872 R43 2.70163 0.00001 -0.00000 -0.00002 -0.00002 2.70160 R44 2.61631 0.00003 -0.00002 0.00005 0.00002 2.61633 R45 2.04943 -0.00001 0.00001 -0.00004 -0.00003 2.04940 R46 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55434 0.00001 -0.00007 0.00008 0.00001 1.55436 A2 1.90743 -0.00001 -0.00006 0.00003 -0.00002 1.90741 A3 1.78725 0.00008 0.00007 -0.00000 0.00007 1.78732 A4 1.78545 0.00013 0.00007 0.00010 0.00016 1.78561 A5 1.91630 -0.00006 -0.00004 -0.00005 -0.00009 1.91620 A6 2.11288 0.00007 -0.00001 0.00011 0.00011 2.11298 A7 2.25327 -0.00001 0.00005 -0.00007 -0.00002 2.25325 A8 1.95689 -0.00001 -0.00005 0.00008 0.00003 1.95691 A9 2.01062 -0.00014 -0.00008 -0.00008 -0.00016 2.01046 A10 2.15138 0.00006 0.00004 0.00001 0.00005 2.15144 A11 2.12114 0.00008 0.00004 0.00008 0.00012 2.12126 A12 1.92514 -0.00001 -0.00002 0.00004 0.00002 1.92517 A13 2.21679 0.00003 0.00000 0.00011 0.00011 2.21690 A14 2.14125 -0.00002 0.00001 -0.00015 -0.00014 2.14112 A15 1.95356 -0.00000 -0.00003 0.00006 0.00003 1.95359 A16 1.87915 -0.00001 0.00007 -0.00017 -0.00010 1.87905 A17 1.90896 0.00001 -0.00004 0.00014 0.00010 1.90907 A18 1.92228 0.00001 0.00001 0.00009 0.00010 1.92238 A19 1.88518 -0.00000 -0.00005 0.00003 -0.00001 1.88516 A20 1.91470 -0.00001 0.00004 -0.00017 -0.00013 1.91458 A21 1.83682 0.00003 -0.00007 0.00009 0.00002 1.83685 A22 1.95697 -0.00004 -0.00001 0.00008 0.00006 1.95704 A23 1.95696 -0.00002 -0.00021 -0.00020 -0.00041 1.95654 A24 1.93369 -0.00002 0.00016 -0.00009 0.00007 1.93376 A25 1.93458 -0.00001 0.00009 -0.00007 0.00002 1.93460 A26 1.84692 0.00006 0.00005 0.00019 0.00023 1.84716 A27 2.09292 -0.00008 0.00003 0.00010 0.00013 2.09305 A28 2.12907 0.00009 0.00000 -0.00002 -0.00002 2.12905 A29 2.05986 -0.00001 -0.00003 -0.00007 -0.00010 2.05976 A30 2.07182 0.00003 -0.00001 0.00012 0.00010 2.07192 A31 2.13890 -0.00003 0.00004 -0.00007 -0.00003 2.13887 A32 2.07099 0.00000 -0.00003 -0.00003 -0.00006 2.07093 A33 2.06356 -0.00000 0.00000 -0.00005 -0.00004 2.06352 A34 2.08979 0.00002 -0.00003 0.00016 0.00013 2.08993 A35 2.12875 -0.00002 0.00004 -0.00013 -0.00010 2.12866 A36 2.08171 0.00001 -0.00002 0.00007 0.00005 2.08176 A37 2.05899 -0.00002 0.00002 -0.00013 -0.00011 2.05888 A38 2.14129 0.00001 -0.00001 0.00006 0.00006 2.14135 A39 2.06644 -0.00001 0.00001 -0.00009 -0.00008 2.06635 A40 2.04353 0.00002 0.00002 -0.00010 -0.00008 2.04344 A41 2.08506 -0.00001 -0.00005 0.00007 0.00002 2.08508 A42 2.15398 -0.00000 0.00003 0.00004 0.00008 2.15406 A43 2.22791 -0.00001 -0.00018 0.00005 -0.00013 2.22778 A44 2.04211 0.00002 0.00008 -0.00002 0.00007 2.04218 A45 2.01314 -0.00001 0.00010 -0.00003 0.00007 2.01321 A46 1.96801 0.00000 0.00006 -0.00008 -0.00001 1.96800 A47 2.19022 -0.00000 -0.00010 0.00003 -0.00007 2.19014 A48 2.12360 -0.00001 0.00004 0.00004 0.00007 2.12367 A49 1.95033 0.00001 0.00002 0.00006 0.00008 1.95041 A50 2.09953 -0.00002 0.00002 -0.00011 -0.00009 2.09944 A51 2.23329 0.00001 -0.00004 0.00006 0.00002 2.23330 A52 1.99515 -0.00002 0.00004 -0.00014 -0.00010 1.99504 A53 2.10094 -0.00001 -0.00002 0.00005 0.00003 2.10097 A54 2.18705 0.00003 -0.00002 0.00009 0.00007 2.18712 A55 2.12179 0.00000 0.00001 0.00000 0.00001 2.12180 A56 2.07973 -0.00001 -0.00000 -0.00001 -0.00002 2.07971 A57 2.08167 0.00000 -0.00000 0.00001 0.00001 2.08167 A58 2.10429 -0.00000 0.00000 -0.00001 -0.00000 2.10429 A59 2.10949 0.00000 -0.00000 0.00004 0.00004 2.10953 A60 2.06939 -0.00000 0.00000 -0.00004 -0.00004 2.06935 A61 2.08893 -0.00000 0.00001 -0.00003 -0.00002 2.08891 A62 2.09929 -0.00000 -0.00000 -0.00001 -0.00001 2.09928 A63 2.09496 0.00000 -0.00001 0.00004 0.00003 2.09499 A64 2.09804 0.00000 -0.00001 0.00004 0.00003 2.09807 A65 2.09195 0.00001 0.00001 -0.00002 -0.00002 2.09193 A66 2.09320 -0.00001 0.00001 -0.00002 -0.00001 2.09319 A67 2.08802 -0.00000 0.00001 -0.00004 -0.00003 2.08799 A68 2.09441 0.00000 -0.00001 0.00005 0.00003 2.09444 A69 2.10076 0.00000 0.00000 -0.00001 -0.00001 2.10076 A70 2.10542 0.00000 -0.00000 0.00002 0.00002 2.10544 A71 2.07953 0.00000 -0.00002 0.00004 0.00002 2.07955 A72 2.09823 -0.00001 0.00002 -0.00006 -0.00004 2.09819 A73 3.14213 -0.00002 -0.00015 -0.00003 -0.00019 3.14194 A74 3.14036 0.00006 0.00002 0.00183 0.00185 3.14221 D1 -0.00734 0.00005 0.00029 0.00106 0.00135 -0.00600 D2 3.07880 0.00003 0.00026 0.00081 0.00106 3.07986 D3 0.00221 -0.00004 -0.00028 -0.00110 -0.00139 0.00082 D4 3.13557 -0.00001 -0.00011 -0.00021 -0.00032 3.13525 D5 -2.86922 0.00003 0.00020 0.00146 0.00167 -2.86755 D6 -0.76560 0.00001 0.00035 0.00145 0.00180 -0.76380 D7 1.30928 0.00004 0.00026 0.00160 0.00186 1.31114 D8 0.00332 -0.00009 0.00007 -0.00144 -0.00137 0.00195 D9 3.13609 0.00000 -0.00005 0.00012 0.00007 3.13616 D10 -0.00562 0.00005 -0.00001 0.00079 0.00078 -0.00484 D11 3.13760 0.00003 -0.00006 0.00058 0.00052 3.13812 D12 -0.00388 -0.00005 0.00009 -0.00086 -0.00077 -0.00464 D13 -3.10777 -0.00004 0.00008 -0.00053 -0.00045 -3.10822 D14 0.00031 0.00009 -0.00010 0.00145 0.00135 0.00166 D15 -3.13263 -0.00000 0.00002 -0.00009 -0.00007 -3.13270 D16 0.00632 -0.00000 -0.00006 0.00003 -0.00003 0.00629 D17 -3.13682 0.00002 -0.00001 0.00023 0.00023 -3.13659 D18 3.10629 -0.00001 -0.00004 -0.00033 -0.00037 3.10592 D19 -0.03685 0.00000 0.00001 -0.00013 -0.00012 -0.03696 D20 1.78134 -0.00001 0.00009 -0.00017 -0.00008 1.78126 D21 -0.33368 -0.00001 0.00005 -0.00021 -0.00016 -0.33385 D22 -2.41326 -0.00000 -0.00002 0.00001 -0.00001 -2.41327 D23 -1.31453 0.00001 0.00007 0.00023 0.00030 -1.31423 D24 2.85362 0.00000 0.00003 0.00019 0.00022 2.85385 D25 0.77404 0.00001 -0.00004 0.00041 0.00037 0.77442 D26 0.01061 -0.00003 -0.00021 -0.00070 -0.00091 0.00970 D27 -3.07793 -0.00002 -0.00017 -0.00046 -0.00064 -3.07857 D28 -0.00905 0.00000 -0.00001 -0.00015 -0.00016 -0.00921 D29 -3.14060 0.00001 0.00008 0.00010 0.00018 -3.14043 D30 1.14800 -0.00000 -0.00019 0.00001 -0.00018 1.14781 D31 -0.97087 0.00004 -0.00023 -0.00009 -0.00031 -0.97118 D32 -3.01585 -0.00001 -0.00044 -0.00021 -0.00066 -3.01650 D33 -3.04527 -0.00001 -0.00012 -0.00010 -0.00022 -3.04549 D34 1.11905 0.00003 -0.00015 -0.00020 -0.00035 1.11870 D35 -0.92593 -0.00002 -0.00037 -0.00033 -0.00069 -0.92662 D36 -0.95449 -0.00002 -0.00009 -0.00023 -0.00032 -0.95481 D37 -3.07335 0.00003 -0.00013 -0.00032 -0.00045 -3.07380 D38 1.16485 -0.00003 -0.00034 -0.00045 -0.00079 1.16406 D39 -0.04428 0.00002 -0.00076 0.00136 0.00060 -0.04368 D40 -3.12918 0.00002 -0.00079 0.00112 0.00033 -3.12885 D41 2.00221 0.00002 -0.00074 0.00146 0.00072 2.00293 D42 -1.08268 0.00002 -0.00078 0.00122 0.00044 -1.08224 D43 -2.18290 0.00003 -0.00052 0.00144 0.00092 -2.18199 D44 1.01539 0.00003 -0.00055 0.00120 0.00064 1.01603 D45 0.10420 0.00002 -0.00024 0.00006 -0.00018 0.10402 D46 -3.03183 0.00002 -0.00024 -0.00003 -0.00026 -3.03209 D47 -1.94286 -0.00000 -0.00008 0.00012 0.00004 -1.94282 D48 1.20429 -0.00000 -0.00007 0.00003 -0.00004 1.20425 D49 2.24283 -0.00001 -0.00035 0.00016 -0.00019 2.24264 D50 -0.89320 -0.00001 -0.00035 0.00007 -0.00027 -0.89348 D51 -3.10894 -0.00001 0.00002 -0.00044 -0.00042 -3.10937 D52 -0.02660 0.00000 -0.00017 0.00007 -0.00010 -0.02670 D53 -0.02182 -0.00001 0.00005 -0.00021 -0.00016 -0.02198 D54 3.06051 0.00001 -0.00014 0.00030 0.00017 3.06068 D55 0.05195 0.00001 -0.00020 0.00051 0.00031 0.05226 D56 -3.12771 0.00002 -0.00012 0.00098 0.00086 -3.12685 D57 -3.03397 0.00001 -0.00024 0.00027 0.00003 -3.03394 D58 0.06955 0.00002 -0.00015 0.00074 0.00058 0.07014 D59 3.13848 -0.00001 -0.00008 -0.00004 -0.00012 3.13836 D60 -0.05316 -0.00001 0.00010 -0.00036 -0.00027 -0.05342 D61 0.05381 -0.00002 0.00010 -0.00053 -0.00043 0.05337 D62 -3.13783 -0.00002 0.00028 -0.00086 -0.00058 -3.13841 D63 -3.10859 0.00001 0.00003 0.00012 0.00015 -3.10843 D64 0.08410 0.00001 0.00001 0.00015 0.00017 0.08427 D65 0.08379 0.00001 -0.00015 0.00046 0.00031 0.08409 D66 -3.00671 0.00000 -0.00017 0.00049 0.00032 -3.00639 D67 -0.03664 0.00000 0.00006 0.00003 0.00009 -0.03655 D68 3.05133 0.00001 0.00008 -0.00000 0.00007 3.05140 D69 3.06292 -0.00001 0.00019 -0.00017 0.00001 3.06293 D70 -0.03975 -0.00002 0.00010 -0.00065 -0.00055 -0.04030 D71 0.08075 0.00001 -0.00012 -0.00009 -0.00021 0.08054 D72 -3.12093 -0.00001 -0.00015 -0.00037 -0.00052 -3.12145 D73 -3.06632 0.00001 -0.00012 -0.00001 -0.00013 -3.06645 D74 0.01518 -0.00001 -0.00016 -0.00028 -0.00044 0.01474 D75 0.00336 0.00004 0.00023 0.00098 0.00121 0.00457 D76 3.13434 0.00003 0.00014 0.00071 0.00085 3.13519 D77 -3.12923 -0.00000 0.00005 -0.00000 0.00004 -3.12919 D78 0.00175 -0.00001 -0.00004 -0.00027 -0.00032 0.00143 D79 -3.06617 -0.00002 -0.00020 -0.00131 -0.00150 -3.06768 D80 0.07539 -0.00002 -0.00017 -0.00134 -0.00150 0.07388 D81 0.08663 -0.00001 -0.00010 -0.00102 -0.00112 0.08551 D82 -3.05499 -0.00001 -0.00007 -0.00105 -0.00113 -3.05612 D83 -3.13868 -0.00000 0.00002 -0.00007 -0.00005 -3.13873 D84 0.00918 -0.00000 0.00002 -0.00015 -0.00014 0.00904 D85 0.00294 -0.00000 -0.00001 -0.00004 -0.00005 0.00290 D86 -3.13238 -0.00000 -0.00001 -0.00012 -0.00013 -3.13252 D87 3.13898 0.00000 -0.00002 0.00004 0.00002 3.13900 D88 -0.00123 0.00000 -0.00003 0.00006 0.00003 -0.00120 D89 -0.00265 0.00000 0.00001 0.00001 0.00002 -0.00263 D90 3.14033 0.00000 -0.00000 0.00003 0.00003 3.14036 D91 -0.00106 0.00000 0.00000 0.00005 0.00005 -0.00100 D92 -3.14069 -0.00000 0.00000 -0.00002 -0.00002 -3.14071 D93 3.13441 0.00000 0.00001 0.00013 0.00014 3.13455 D94 -0.00522 0.00000 0.00001 0.00006 0.00007 -0.00515 D95 -0.00115 -0.00000 0.00000 -0.00004 -0.00004 -0.00120 D96 3.14110 -0.00000 -0.00001 -0.00009 -0.00010 3.14100 D97 3.13848 0.00000 0.00000 0.00003 0.00003 3.13851 D98 -0.00245 -0.00000 -0.00001 -0.00002 -0.00002 -0.00248 D99 0.00145 0.00000 -0.00000 0.00002 0.00002 0.00146 D100 -3.14104 0.00000 -0.00000 0.00003 0.00003 -3.14101 D101 -3.14081 0.00000 0.00001 0.00007 0.00008 -3.14073 D102 -0.00011 0.00000 0.00001 0.00008 0.00009 -0.00002 D103 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D104 3.14066 -0.00000 0.00001 -0.00002 -0.00002 3.14065 D105 -3.14022 -0.00000 -0.00000 -0.00002 -0.00002 -3.14024 D106 -0.00003 -0.00000 0.00001 -0.00003 -0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.000155 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.008127 0.000006 NO RMS Displacement 0.001699 0.000004 NO Predicted change in Energy=-7.066613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189878 5.358561 7.720375 2 9 0 -0.341497 7.429640 1.456395 3 9 0 2.954231 10.150549 4.816128 4 8 0 2.719038 5.927087 5.046443 5 1 0 1.773764 5.736943 4.979120 6 7 0 5.158384 6.079765 1.638297 7 7 0 4.909260 8.143000 2.529795 8 7 0 4.743885 7.193180 3.475460 9 7 0 1.878051 7.729202 8.746059 10 7 0 -0.094764 9.142065 15.948126 11 6 0 5.156138 7.425060 1.450070 12 6 0 4.890920 5.973215 2.926571 13 6 0 4.409469 7.544852 4.831577 14 6 0 2.907979 7.317997 5.134423 15 6 0 2.013643 8.098488 4.119783 16 6 0 1.195191 7.397760 3.228806 17 6 0 0.440754 8.114712 2.312744 18 6 0 0.427884 9.510313 2.297296 19 6 0 1.265576 10.205236 3.154931 20 6 0 2.048556 9.490207 4.021813 21 6 0 2.555633 7.843632 6.469918 22 6 0 2.198444 7.123318 7.592216 23 6 0 1.761235 5.505888 9.338977 24 6 0 1.639113 6.852486 9.725203 25 6 0 1.269985 7.321149 11.069272 26 6 0 1.099388 6.429116 12.135885 27 6 0 0.748044 6.893211 13.393304 28 6 0 0.563186 8.266370 13.599284 29 6 0 0.733925 9.167772 12.539605 30 6 0 1.084739 8.693364 11.287120 31 6 0 0.199941 8.749183 14.894960 32 1 0 5.347930 7.890615 0.492624 33 1 0 4.796103 5.061287 3.497940 34 1 0 1.167760 6.315120 3.190597 35 1 0 -0.283563 10.007804 1.637609 36 1 0 2.571160 8.921627 6.595141 37 1 0 1.607925 4.623177 9.945351 38 1 0 1.244372 5.363197 11.998391 39 1 0 0.618011 6.198700 14.215785 40 1 0 0.590475 10.230249 12.702983 41 1 0 1.218397 9.382045 10.460564 42 1 0 4.666242 8.592334 4.973805 43 1 0 4.990216 6.926524 5.520253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066446 0.000000 3 F 5.655266 5.436264 0.000000 4 O 2.784446 4.951059 4.236271 0.000000 5 H 2.798357 4.444000 4.571650 0.966556 0.000000 6 N 6.806161 5.666034 5.614996 4.193946 4.768048 7 N 6.487701 5.406618 3.616588 4.005105 4.649693 8 N 5.282810 5.476646 3.707598 2.858494 3.633627 9 N 2.601769 7.625964 4.739772 4.200242 4.262605 10 N 9.339720 14.594641 11.585974 11.708981 11.636380 11 C 7.237806 5.497640 4.858707 4.595354 5.171498 12 C 5.536604 5.626791 4.977078 3.035302 3.739712 13 C 4.248718 5.828963 2.984562 2.349658 3.199570 14 C 3.322981 4.909119 2.850754 1.406439 1.951998 15 C 4.527970 3.617689 2.362320 2.463993 2.524459 16 C 5.032089 2.346032 3.632032 2.790840 2.481261 17 C 6.316508 1.347061 4.090126 4.177247 3.813169 18 C 7.053471 2.372395 3.624479 5.064258 4.820985 19 C 6.722192 3.629275 2.369414 4.898258 4.852995 20 C 5.547056 4.066897 1.373767 3.767657 3.883160 21 C 2.805886 5.805183 2.866316 2.392932 2.696652 22 C 1.769425 6.647813 4.176363 2.860585 2.988420 23 C 1.680867 8.381968 6.591834 4.418217 4.365993 24 C 2.560173 8.522271 6.058529 4.890132 4.877281 25 C 3.989119 9.747617 7.067107 6.349617 6.312959 26 C 4.672472 10.822602 8.418334 7.289409 7.221716 27 C 6.051129 11.998527 9.436391 8.630661 8.554973 28 C 6.757445 12.205258 9.295755 9.125296 9.064807 29 C 6.313071 11.270101 8.096154 8.401797 8.367364 30 C 5.006388 10.013706 6.891454 7.019208 7.000432 31 C 8.181127 13.514043 10.541954 10.550040 10.482098 32 H 8.284019 5.788862 5.434131 5.612823 6.127121 33 H 4.970889 6.014311 5.570520 2.731606 3.432920 34 H 4.741162 2.554891 4.532586 2.449734 1.974929 35 H 8.045707 2.585174 4.539457 6.106391 5.799874 36 H 3.755924 6.092315 2.195878 3.374552 3.659176 37 H 2.414535 9.150894 7.659850 5.189803 5.092291 38 H 4.381259 10.859044 8.799276 7.128968 7.049121 39 H 6.735499 12.854489 10.460812 9.410893 9.320137 40 H 7.149672 11.627455 8.233843 9.037178 9.013769 41 H 4.963954 9.344528 5.955113 6.595556 6.606166 42 H 4.912566 6.229083 2.320318 3.301579 4.064445 43 H 3.891136 6.722739 3.877546 2.526187 3.471814 6 7 8 9 10 6 N 0.000000 7 N 2.261365 0.000000 8 N 2.187846 1.350478 0.000000 9 N 8.000094 6.928304 6.023250 0.000000 10 N 15.548133 14.355835 13.519544 7.599865 0.000000 11 C 1.358400 1.319922 2.079886 8.004362 15.514951 12 C 1.320053 2.205842 1.345813 6.784343 14.298935 13 C 3.592268 2.430180 1.440334 4.665322 12.100283 14 C 4.338253 3.386716 2.477557 3.778062 11.370130 15 C 4.485801 3.303732 2.947704 4.642971 12.060022 16 C 4.469198 3.852053 3.563133 5.569221 12.903010 17 C 5.181884 4.473864 4.551711 6.603179 13.684512 18 C 5.880525 4.691091 5.038358 6.845574 13.665794 19 C 5.871426 4.233208 4.612360 6.145452 12.909171 20 C 5.194545 3.496386 3.583244 5.044671 12.122374 21 C 5.764555 4.599321 3.765410 2.377610 9.927082 22 C 6.730483 5.832357 4.840643 1.342051 8.896931 23 C 8.436257 7.951691 6.791464 2.303980 7.768357 24 C 8.853271 8.008320 6.986771 1.335832 6.853705 25 C 10.276379 9.318929 8.351667 2.435892 5.383446 26 C 11.260411 10.475185 9.427042 3.713148 4.829003 27 C 12.581454 11.700151 10.696746 4.855171 3.506391 28 C 12.998550 11.892736 11.005535 5.056799 2.591678 29 C 12.163476 10.894030 10.106311 4.215388 3.507905 30 C 10.794688 9.571866 8.755681 2.831245 4.828823 31 C 14.403161 13.245469 12.388444 6.454874 1.162053 32 H 2.151202 2.099094 3.122275 8.954625 16.433550 33 H 2.151004 3.232192 2.132650 6.570810 13.985008 34 H 4.288369 4.216234 3.693346 5.776444 13.127838 35 H 6.711503 5.589177 6.047730 7.771400 14.337923 36 H 6.272177 4.753946 4.176203 2.555137 9.728005 37 H 9.150659 8.847511 7.635355 3.340459 7.704077 38 H 11.097951 10.526777 9.393390 4.071510 5.627924 39 H 13.372447 12.599900 11.548437 5.817907 3.488903 40 H 12.669632 11.247323 10.565121 4.854929 3.490652 41 H 10.210825 8.834863 8.124769 2.471145 5.647594 42 H 4.204857 2.496827 2.051511 4.769581 11.975187 43 H 3.976790 3.229428 2.076767 4.553646 11.811273 11 12 13 14 15 11 C 0.000000 12 C 2.087642 0.000000 13 C 3.465033 2.516125 0.000000 14 C 4.317422 3.258083 1.548435 0.000000 15 C 4.178056 3.770844 2.559912 1.561569 0.000000 16 C 4.342090 3.972290 3.594731 2.563470 1.398113 17 C 4.843003 4.976623 4.734972 3.831948 2.395753 18 C 5.236646 5.729376 5.112596 4.359635 2.798096 19 C 5.076653 5.577210 4.446667 3.866785 2.434940 20 C 4.531640 4.652722 3.164496 2.587471 1.395600 21 C 5.668924 4.637600 2.492015 1.477832 2.425250 22 C 6.823852 5.508213 3.561945 2.565558 3.611495 23 C 8.800195 7.150683 5.611343 4.719855 5.833118 24 C 9.009724 7.587408 5.665846 4.785601 5.754435 25 C 10.375068 9.012862 6.986790 6.156742 7.032260 26 C 11.473264 9.969706 8.096569 7.285711 8.238966 27 C 12.741860 11.294349 9.334551 8.547215 9.436770 28 C 13.015622 11.742855 9.601415 8.834667 9.591295 29 C 12.065273 10.949713 8.692364 7.936303 8.583382 30 C 10.721588 9.580450 7.351663 6.562890 7.251721 31 C 14.390353 13.151183 10.974617 10.229851 10.946111 32 H 1.081771 3.131993 4.452727 5.275182 4.931224 33 H 3.148145 1.080308 2.845376 3.366872 4.165737 34 H 4.490942 3.748137 3.835849 2.795100 2.181583 35 H 6.024623 6.686898 6.188062 5.445063 3.883791 36 H 5.949250 5.247173 2.895694 2.195170 2.667541 37 H 9.623418 7.865363 6.521926 5.665442 6.795560 38 H 11.437669 9.796293 8.132692 7.328226 8.375324 39 H 13.603751 12.072901 10.210320 9.432280 10.367556 40 H 12.463644 11.497582 9.151781 8.434165 8.957741 41 H 10.026196 9.048127 6.726345 5.956741 6.518085 42 H 3.744227 3.331881 1.087832 2.177434 2.830109 43 H 4.103956 2.765112 1.092644 2.153561 3.492106 16 17 18 19 20 16 C 0.000000 17 C 1.386494 0.000000 18 C 2.432972 1.395746 0.000000 19 C 2.809330 2.399979 1.385707 0.000000 20 C 2.394874 2.719913 2.366631 1.369602 0.000000 21 C 3.543219 4.672075 4.971510 4.269726 2.993585 22 C 4.485663 5.652005 6.071969 5.482514 4.286304 23 C 6.421352 7.610360 8.209660 7.782799 6.650532 24 C 6.534337 7.614054 7.981537 7.385725 6.297132 25 C 7.841197 8.831429 9.080151 8.423465 7.414692 26 C 8.960106 9.988450 10.331628 9.743934 8.724068 27 C 10.186831 11.151919 11.404961 10.773191 9.811247 28 C 10.425964 11.288223 11.371044 10.645988 9.768933 29 C 9.488766 10.285114 10.252604 9.456801 8.624674 30 C 8.162549 9.016040 9.050736 8.273510 7.372150 31 C 11.786263 12.600504 12.622694 11.877876 11.054040 32 H 4.997483 5.238648 5.485172 5.395458 5.089179 33 H 4.300942 5.449510 6.349545 6.248399 5.238205 34 H 1.083661 2.130186 3.399215 3.891509 3.398219 35 H 3.395726 2.136408 1.090340 2.177401 3.375072 36 H 3.943053 4.850635 4.838559 3.897082 2.686711 37 H 7.278780 8.474066 9.152560 8.796954 7.679221 38 H 9.002637 10.100910 10.581894 10.082290 9.016913 39 H 11.067275 12.057566 12.371472 11.781942 10.807291 40 H 9.907002 10.604479 10.431829 9.571921 8.833820 41 H 7.499083 8.282381 8.202458 7.352016 6.492948 42 H 4.064507 5.016384 5.096083 4.180225 2.926558 43 H 4.458139 5.691881 6.154534 5.497058 4.179851 21 22 23 24 25 21 C 0.000000 22 C 1.380575 0.000000 23 C 3.785183 2.420414 0.000000 24 C 3.524097 2.221674 1.406204 0.000000 25 C 4.804158 3.604316 2.555469 1.470518 0.000000 26 C 6.018695 4.725968 3.018789 2.506379 1.400890 27 C 7.218307 5.984082 4.403271 3.775001 2.420058 28 C 7.414609 6.329732 5.215918 4.262065 2.791768 29 C 6.474031 5.549889 4.970793 3.755100 2.420590 30 C 5.107937 4.166258 3.796434 2.477045 1.401694 31 C 8.794921 7.743870 6.620087 5.691666 4.221393 32 H 6.597512 7.804627 9.839170 10.003676 11.349864 33 H 4.646912 5.269050 6.597409 7.207896 8.652488 34 H 3.875111 4.592357 6.229739 6.573584 7.943303 35 H 6.007985 7.066680 9.152022 8.891675 9.929144 36 H 1.085355 2.089735 4.455545 3.866180 4.926706 37 H 4.831989 3.483771 1.081838 2.240369 2.942186 38 H 6.199676 4.839696 2.712931 2.746122 2.167371 39 H 8.152217 6.871998 5.056699 4.651388 3.403749 40 H 6.957650 6.193426 5.916655 4.623430 3.404939 41 H 4.481091 3.780180 4.071514 2.667664 2.149530 42 H 2.693247 3.886400 6.084401 5.896300 7.092615 43 H 2.769503 3.482205 5.198767 5.377451 6.692343 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.409264 1.400773 0.000000 29 C 2.792273 2.429533 1.401641 0.000000 30 C 2.418147 2.791044 2.408411 1.384504 0.000000 31 C 3.715401 2.449493 1.429626 2.451133 3.715170 32 H 12.480049 13.732492 13.957776 12.963407 11.633588 33 H 9.494775 10.847164 11.411717 10.729222 9.361492 34 H 8.946276 10.227688 10.607246 9.784160 8.438995 35 H 11.177360 12.204969 12.117395 10.981551 9.834281 36 H 6.251286 7.324838 7.315692 6.226771 4.927091 37 H 2.884175 4.216732 5.264557 5.305410 4.317463 38 H 1.084485 2.129100 3.384566 3.876630 3.409018 39 H 2.147277 1.084310 2.158318 3.411510 3.875339 40 H 3.876752 3.411333 2.158917 1.084494 2.147319 41 H 3.397154 3.875112 3.394937 2.145469 1.084132 42 H 8.288386 9.440724 9.557207 8.546085 7.259154 43 H 7.691070 8.943270 9.309379 8.509437 7.185488 31 32 33 34 35 31 C 0.000000 32 H 15.318819 0.000000 33 H 12.830328 4.164317 0.000000 34 H 11.993892 5.218722 3.851159 0.000000 35 H 13.325737 6.124311 7.330202 4.260754 0.000000 36 H 8.633621 6.783373 5.426347 4.511577 5.822916 37 H 6.595829 10.677914 7.205937 6.977329 10.079212 38 H 4.576663 12.474362 9.217570 8.859417 11.456560 39 H 2.672269 14.613687 11.559513 11.039499 13.173178 40 H 2.674105 13.311654 11.363902 10.302766 11.102068 41 H 4.593652 10.892072 8.941312 7.890565 8.971733 42 H 10.881257 4.586730 3.829273 4.539263 6.134682 43 H 10.684285 5.131713 2.757995 4.517995 7.237538 36 37 38 39 40 36 H 0.000000 37 H 5.534293 0.000000 38 H 6.604385 2.212413 0.000000 39 H 8.324863 4.658198 2.450965 0.000000 40 H 6.552964 6.330797 4.961071 4.306125 0.000000 41 H 4.121098 4.802500 4.303107 4.959419 2.478342 42 H 2.669556 7.058596 8.454663 10.369756 8.890153 43 H 3.314762 6.027171 7.644712 9.760030 9.047869 41 42 43 41 H 0.000000 42 H 6.528078 0.000000 43 H 6.683029 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169938 0.0584904 0.0553433 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 2805.5275504185 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.001675 -0.001113 0.000672 Rot= 1.000000 0.000021 -0.000017 -0.000069 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1707 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2835 2589. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10303534 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0070 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 -0.000045818 0.000012197 0.000020854 2 9 0.000002110 -0.000007274 -0.000026118 3 9 -0.000018178 -0.000001044 -0.000015144 4 8 0.000022712 0.000032336 -0.000022865 5 1 -0.000017614 0.000004458 -0.000027808 6 7 0.000027328 0.000049935 -0.000016432 7 7 0.000016024 -0.000049203 -0.000023937 8 7 0.000006042 -0.000025077 0.000021219 9 7 -0.000011689 0.000016356 0.000012242 10 7 -0.000026857 -0.000009353 -0.000015633 11 6 -0.000018859 0.000036402 -0.000079936 12 6 -0.000040484 0.000002970 0.000077200 13 6 -0.000024394 -0.000019395 0.000018531 14 6 -0.000041626 -0.000019206 0.000018953 15 6 0.000035793 -0.000027935 0.000013193 16 6 0.000012491 -0.000000116 0.000008585 17 6 -0.000023176 0.000044846 0.000025922 18 6 0.000002186 -0.000050992 -0.000005968 19 6 -0.000018135 0.000036168 -0.000005913 20 6 0.000044678 -0.000000576 0.000014856 21 6 0.000015432 0.000012941 -0.000018453 22 6 0.000026701 -0.000044291 0.000022033 23 6 0.000060771 -0.000010450 -0.000018688 24 6 -0.000044408 0.000023288 0.000017976 25 6 0.000005312 0.000016558 -0.000013569 26 6 0.000004365 0.000004791 -0.000022117 27 6 -0.000004900 0.000023773 0.000003582 28 6 -0.000020113 -0.000020640 -0.000025170 29 6 -0.000006416 -0.000001822 0.000019762 30 6 0.000021400 -0.000029413 -0.000013915 31 6 0.000058926 0.000024128 0.000042144 32 1 0.000004731 0.000001738 -0.000013628 33 1 -0.000004587 -0.000005456 0.000008287 34 1 -0.000011409 -0.000012432 0.000006425 35 1 -0.000009184 0.000003678 -0.000002048 36 1 -0.000001406 0.000001350 0.000014476 37 1 0.000003318 -0.000010269 -0.000001201 38 1 -0.000001823 -0.000006566 -0.000001893 39 1 0.000000781 -0.000001319 0.000002388 40 1 0.000001400 0.000000267 0.000002312 41 1 0.000001731 0.000004464 -0.000002641 42 1 0.000001166 0.000005181 -0.000000811 43 1 0.000015679 -0.000004996 0.000002943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079936 RMS 0.000023556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075898 RMS 0.000017180 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= -6.20D-07 DEPred=-7.07D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 6.58D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00543 0.00888 0.01166 0.01196 Eigenvalues --- 0.01284 0.01460 0.01570 0.01677 0.01726 Eigenvalues --- 0.01796 0.01829 0.01889 0.02024 0.02037 Eigenvalues --- 0.02076 0.02078 0.02135 0.02138 0.02146 Eigenvalues --- 0.02162 0.02181 0.02182 0.02198 0.02212 Eigenvalues --- 0.02215 0.02242 0.02296 0.02304 0.02352 Eigenvalues --- 0.02441 0.02463 0.02517 0.02536 0.03554 Eigenvalues --- 0.04518 0.05457 0.05833 0.06875 0.07495 Eigenvalues --- 0.08009 0.08496 0.09348 0.11695 0.12864 Eigenvalues --- 0.15825 0.15897 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16032 0.16062 Eigenvalues --- 0.16232 0.17691 0.20477 0.22033 0.22168 Eigenvalues --- 0.22924 0.23071 0.23340 0.23572 0.23728 Eigenvalues --- 0.23877 0.24006 0.24552 0.24849 0.24949 Eigenvalues --- 0.25004 0.25117 0.25229 0.25815 0.25867 Eigenvalues --- 0.27276 0.28027 0.30096 0.32376 0.33946 Eigenvalues --- 0.34345 0.34660 0.34955 0.35107 0.35307 Eigenvalues --- 0.35362 0.35378 0.35441 0.35526 0.35671 Eigenvalues --- 0.35791 0.35833 0.35941 0.36563 0.38310 Eigenvalues --- 0.39898 0.41101 0.41686 0.42235 0.42462 Eigenvalues --- 0.43376 0.43898 0.44381 0.45486 0.45702 Eigenvalues --- 0.46591 0.46697 0.46785 0.46938 0.48019 Eigenvalues --- 0.48859 0.49785 0.51581 0.52171 0.52687 Eigenvalues --- 0.53768 0.54021 0.54432 0.55952 0.57171 Eigenvalues --- 0.59916 0.65366 1.26774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.55989475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39134 -0.02204 -0.27966 -0.10114 0.00377 RFO-DIIS coefs: 0.00785 -0.00012 Iteration 1 RMS(Cart)= 0.00158542 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34373 -0.00001 0.00003 -0.00008 -0.00005 3.34368 R2 3.17638 -0.00002 -0.00008 -0.00007 -0.00015 3.17623 R3 2.54558 0.00002 -0.00003 0.00006 0.00003 2.54560 R4 2.59604 -0.00002 -0.00012 0.00010 -0.00002 2.59602 R5 1.82653 0.00002 -0.00014 0.00010 -0.00005 1.82648 R6 2.65778 -0.00003 0.00032 -0.00024 0.00009 2.65787 R7 2.56700 -0.00001 0.00008 -0.00005 0.00003 2.56704 R8 2.49454 0.00008 -0.00006 0.00016 0.00010 2.49464 R9 2.55203 0.00005 -0.00005 0.00011 0.00007 2.55210 R10 2.49429 0.00000 -0.00003 0.00002 -0.00001 2.49428 R11 2.54322 -0.00004 0.00001 -0.00009 -0.00008 2.54314 R12 2.72184 0.00002 0.00002 0.00004 0.00006 2.72189 R13 2.53611 0.00001 -0.00005 0.00006 0.00001 2.53612 R14 2.52436 -0.00002 0.00013 -0.00013 0.00001 2.52436 R15 2.19596 -0.00001 0.00003 -0.00002 0.00001 2.19597 R16 2.04425 0.00001 -0.00004 0.00006 0.00002 2.04427 R17 2.04149 0.00001 -0.00005 0.00005 0.00000 2.04149 R18 2.92612 -0.00000 -0.00001 0.00002 0.00001 2.92613 R19 2.05570 0.00001 -0.00003 0.00003 -0.00000 2.05570 R20 2.06480 0.00001 -0.00006 0.00007 0.00001 2.06481 R21 2.95094 -0.00003 -0.00004 -0.00023 -0.00026 2.95068 R22 2.79270 0.00002 -0.00006 0.00007 0.00001 2.79271 R23 2.64205 0.00000 -0.00010 0.00006 -0.00005 2.64200 R24 2.63730 0.00002 0.00014 -0.00004 0.00011 2.63741 R25 2.62009 0.00001 0.00001 0.00002 0.00002 2.62012 R26 2.04782 0.00001 -0.00001 0.00004 0.00003 2.04785 R27 2.63758 -0.00003 0.00013 -0.00017 -0.00004 2.63754 R28 2.61861 0.00002 -0.00004 0.00010 0.00006 2.61867 R29 2.06044 0.00001 -0.00003 0.00004 0.00001 2.06046 R30 2.58817 0.00004 -0.00015 0.00015 0.00001 2.58818 R31 2.60891 0.00002 -0.00002 -0.00000 -0.00002 2.60889 R32 2.05102 0.00000 -0.00001 0.00002 0.00001 2.05103 R33 2.65734 0.00003 -0.00007 0.00013 0.00006 2.65740 R34 2.04438 0.00001 -0.00001 0.00003 0.00002 2.04439 R35 2.77888 -0.00003 0.00007 -0.00012 -0.00005 2.77883 R36 2.64730 -0.00001 0.00004 -0.00006 -0.00002 2.64728 R37 2.64882 -0.00002 0.00003 -0.00007 -0.00004 2.64878 R38 2.61843 0.00001 0.00002 0.00003 0.00005 2.61848 R39 2.04938 0.00001 -0.00006 0.00005 -0.00001 2.04937 R40 2.64708 -0.00001 0.00002 -0.00005 -0.00003 2.64705 R41 2.04905 0.00000 -0.00003 0.00002 -0.00001 2.04904 R42 2.64872 -0.00001 0.00004 -0.00004 -0.00000 2.64872 R43 2.70160 0.00002 -0.00009 0.00010 0.00001 2.70161 R44 2.61633 0.00002 -0.00003 0.00006 0.00003 2.61636 R45 2.04940 0.00000 -0.00003 0.00002 -0.00002 2.04938 R46 2.04871 0.00001 -0.00002 0.00003 0.00001 2.04872 A1 1.55436 0.00000 0.00001 -0.00001 0.00000 1.55436 A2 1.90741 -0.00001 0.00009 -0.00016 -0.00007 1.90734 A3 1.78732 0.00004 -0.00024 0.00034 0.00010 1.78742 A4 1.78561 0.00006 -0.00023 0.00039 0.00016 1.78577 A5 1.91620 -0.00002 0.00010 -0.00017 -0.00007 1.91614 A6 2.11298 0.00003 -0.00009 0.00018 0.00009 2.11308 A7 2.25325 -0.00001 -0.00001 -0.00002 -0.00004 2.25321 A8 1.95691 -0.00000 0.00005 -0.00004 0.00001 1.95692 A9 2.01046 -0.00006 0.00028 -0.00046 -0.00018 2.01029 A10 2.15144 0.00003 -0.00015 0.00020 0.00005 2.15149 A11 2.12126 0.00004 -0.00014 0.00026 0.00012 2.12138 A12 1.92517 -0.00002 0.00009 -0.00011 -0.00002 1.92514 A13 2.21690 0.00001 0.00005 0.00006 0.00010 2.21701 A14 2.14112 0.00000 -0.00013 0.00005 -0.00008 2.14103 A15 1.95359 -0.00001 0.00002 -0.00005 -0.00003 1.95357 A16 1.87905 0.00000 -0.00001 -0.00007 -0.00007 1.87898 A17 1.90907 0.00000 0.00005 -0.00001 0.00004 1.90911 A18 1.92238 0.00000 0.00013 -0.00005 0.00007 1.92245 A19 1.88516 0.00001 -0.00003 0.00010 0.00007 1.88523 A20 1.91458 -0.00000 -0.00017 0.00008 -0.00009 1.91449 A21 1.83685 -0.00000 -0.00007 -0.00002 -0.00009 1.83676 A22 1.95704 -0.00004 0.00024 -0.00039 -0.00015 1.95689 A23 1.95654 0.00003 -0.00050 0.00037 -0.00013 1.95641 A24 1.93376 0.00001 0.00010 0.00002 0.00012 1.93388 A25 1.93460 -0.00002 -0.00002 0.00002 0.00001 1.93461 A26 1.84716 0.00001 0.00024 0.00000 0.00024 1.84739 A27 2.09305 -0.00005 0.00017 -0.00018 -0.00000 2.09304 A28 2.12905 0.00005 -0.00007 0.00021 0.00013 2.12919 A29 2.05976 -0.00000 -0.00010 -0.00001 -0.00011 2.05965 A30 2.07192 0.00001 0.00017 -0.00008 0.00009 2.07202 A31 2.13887 -0.00000 -0.00007 0.00007 0.00001 2.13888 A32 2.07093 -0.00000 -0.00009 0.00000 -0.00009 2.07084 A33 2.06352 0.00000 -0.00008 0.00005 -0.00002 2.06349 A34 2.08993 -0.00000 0.00019 -0.00011 0.00009 2.09001 A35 2.12866 0.00000 -0.00014 0.00008 -0.00006 2.12860 A36 2.08176 0.00001 -0.00008 0.00014 0.00006 2.08182 A37 2.05888 -0.00001 -0.00004 -0.00006 -0.00009 2.05879 A38 2.14135 -0.00000 0.00011 -0.00008 0.00003 2.14138 A39 2.06635 -0.00001 0.00016 -0.00025 -0.00009 2.06627 A40 2.04344 0.00002 0.00004 -0.00004 0.00000 2.04345 A41 2.08508 -0.00001 0.00002 -0.00008 -0.00006 2.08502 A42 2.15406 -0.00001 -0.00007 0.00014 0.00007 2.15413 A43 2.22778 0.00005 -0.00004 0.00009 0.00005 2.22783 A44 2.04218 -0.00001 0.00001 0.00002 0.00003 2.04221 A45 2.01321 -0.00004 0.00004 -0.00011 -0.00007 2.01314 A46 1.96800 0.00000 -0.00004 0.00005 0.00000 1.96801 A47 2.19014 0.00004 -0.00002 0.00008 0.00006 2.19020 A48 2.12367 -0.00004 0.00006 -0.00011 -0.00005 2.12362 A49 1.95041 0.00000 0.00008 -0.00001 0.00006 1.95048 A50 2.09944 -0.00001 -0.00009 -0.00000 -0.00009 2.09935 A51 2.23330 0.00001 0.00001 0.00002 0.00003 2.23333 A52 1.99504 -0.00000 -0.00010 0.00002 -0.00008 1.99496 A53 2.10097 -0.00002 0.00005 -0.00007 -0.00002 2.10095 A54 2.18712 0.00002 0.00004 0.00005 0.00010 2.18722 A55 2.12180 -0.00000 -0.00002 0.00002 0.00000 2.12180 A56 2.07971 0.00000 0.00001 -0.00002 -0.00001 2.07970 A57 2.08167 0.00000 0.00001 -0.00000 0.00001 2.08168 A58 2.10429 -0.00000 -0.00000 -0.00001 -0.00001 2.10428 A59 2.10953 0.00000 0.00006 -0.00002 0.00004 2.10957 A60 2.06935 0.00000 -0.00006 0.00003 -0.00003 2.06932 A61 2.08891 0.00000 -0.00005 0.00005 -0.00000 2.08891 A62 2.09928 -0.00000 -0.00003 0.00001 -0.00001 2.09927 A63 2.09499 -0.00000 0.00007 -0.00006 0.00002 2.09501 A64 2.09807 -0.00000 0.00008 -0.00007 0.00001 2.09808 A65 2.09193 0.00001 -0.00004 0.00004 -0.00000 2.09193 A66 2.09319 -0.00000 -0.00003 0.00003 -0.00001 2.09318 A67 2.08799 0.00000 -0.00006 0.00004 -0.00002 2.08797 A68 2.09444 -0.00000 0.00008 -0.00006 0.00002 2.09446 A69 2.10076 0.00000 -0.00002 0.00002 0.00000 2.10076 A70 2.10544 0.00000 0.00003 -0.00001 0.00001 2.10545 A71 2.07955 0.00000 0.00004 -0.00002 0.00002 2.07957 A72 2.09819 -0.00000 -0.00006 0.00003 -0.00003 2.09816 A73 3.14194 -0.00001 -0.00030 0.00019 -0.00011 3.14183 A74 3.14221 -0.00006 0.00024 -0.00232 -0.00209 3.14012 D1 -0.00600 -0.00002 -0.00005 -0.00017 -0.00022 -0.00622 D2 3.07986 -0.00001 -0.00003 0.00013 0.00010 3.07996 D3 0.00082 0.00002 -0.00006 0.00036 0.00030 0.00112 D4 3.13525 0.00001 0.00009 0.00004 0.00014 3.13539 D5 -2.86755 0.00002 0.00160 0.00042 0.00202 -2.86553 D6 -0.76380 0.00001 0.00182 0.00021 0.00203 -0.76177 D7 1.31114 0.00002 0.00194 0.00020 0.00214 1.31328 D8 0.00195 0.00001 0.00020 -0.00010 0.00010 0.00204 D9 3.13616 -0.00000 0.00008 -0.00008 -0.00000 3.13616 D10 -0.00484 -0.00001 -0.00009 -0.00007 -0.00016 -0.00500 D11 3.13812 -0.00000 0.00012 -0.00008 0.00004 3.13815 D12 -0.00464 0.00000 0.00016 -0.00026 -0.00010 -0.00474 D13 -3.10822 0.00000 0.00022 -0.00011 0.00011 -3.10811 D14 0.00166 -0.00001 -0.00023 0.00023 -0.00000 0.00166 D15 -3.13270 0.00001 -0.00010 0.00020 0.00010 -3.13260 D16 0.00629 0.00001 -0.00004 0.00021 0.00017 0.00646 D17 -3.13659 -0.00000 -0.00024 0.00023 -0.00001 -3.13661 D18 3.10592 0.00000 -0.00012 0.00006 -0.00006 3.10586 D19 -0.03696 -0.00000 -0.00032 0.00007 -0.00024 -0.03721 D20 1.78126 -0.00001 0.00016 -0.00015 0.00001 1.78127 D21 -0.33385 -0.00000 -0.00001 -0.00001 -0.00002 -0.33386 D22 -2.41327 0.00000 0.00017 -0.00006 0.00011 -2.41317 D23 -1.31423 -0.00000 0.00024 0.00003 0.00027 -1.31397 D24 2.85385 0.00000 0.00007 0.00017 0.00024 2.85409 D25 0.77442 0.00001 0.00025 0.00011 0.00036 0.77478 D26 0.00970 0.00001 0.00015 -0.00007 0.00008 0.00978 D27 -3.07857 -0.00000 0.00013 -0.00037 -0.00023 -3.07880 D28 -0.00921 0.00001 -0.00020 0.00036 0.00015 -0.00906 D29 -3.14043 -0.00000 -0.00018 0.00015 -0.00004 -3.14046 D30 1.14781 -0.00002 0.00035 0.00019 0.00054 1.14836 D31 -0.97118 0.00002 0.00004 0.00067 0.00071 -0.97047 D32 -3.01650 0.00001 -0.00030 0.00063 0.00033 -3.01617 D33 -3.04549 -0.00002 0.00044 0.00004 0.00048 -3.04500 D34 1.11870 0.00001 0.00014 0.00051 0.00065 1.11935 D35 -0.92662 0.00001 -0.00021 0.00048 0.00027 -0.92635 D36 -0.95481 -0.00002 0.00030 0.00017 0.00046 -0.95434 D37 -3.07380 0.00002 -0.00001 0.00064 0.00063 -3.07317 D38 1.16406 0.00001 -0.00035 0.00061 0.00026 1.16432 D39 -0.04368 0.00002 -0.00039 0.00078 0.00039 -0.04329 D40 -3.12885 0.00002 -0.00039 0.00034 -0.00005 -3.12890 D41 2.00293 0.00000 -0.00026 0.00052 0.00026 2.00319 D42 -1.08224 0.00000 -0.00025 0.00008 -0.00018 -1.08242 D43 -2.18199 -0.00001 -0.00008 0.00056 0.00048 -2.18151 D44 1.01603 -0.00001 -0.00008 0.00012 0.00004 1.01608 D45 0.10402 0.00001 -0.00019 -0.00018 -0.00037 0.10365 D46 -3.03209 0.00001 -0.00032 -0.00008 -0.00041 -3.03250 D47 -1.94282 -0.00000 0.00022 -0.00040 -0.00018 -1.94300 D48 1.20425 -0.00000 0.00009 -0.00030 -0.00022 1.20403 D49 2.24264 -0.00001 -0.00003 -0.00044 -0.00047 2.24216 D50 -0.89348 -0.00001 -0.00017 -0.00034 -0.00051 -0.89399 D51 -3.10937 -0.00001 -0.00028 -0.00016 -0.00044 -3.10981 D52 -0.02670 -0.00000 0.00005 -0.00024 -0.00019 -0.02689 D53 -0.02198 -0.00000 -0.00028 0.00027 -0.00002 -0.02200 D54 3.06068 0.00000 0.00005 0.00019 0.00024 3.06092 D55 0.05226 -0.00000 0.00094 -0.00064 0.00031 0.05256 D56 -3.12685 0.00001 0.00051 0.00025 0.00076 -3.12609 D57 -3.03394 -0.00000 0.00094 -0.00106 -0.00013 -3.03407 D58 0.07014 0.00000 0.00051 -0.00017 0.00033 0.07047 D59 3.13836 -0.00001 0.00028 -0.00067 -0.00039 3.13797 D60 -0.05342 -0.00000 -0.00017 -0.00003 -0.00020 -0.05362 D61 0.05337 -0.00002 -0.00003 -0.00060 -0.00064 0.05274 D62 -3.13841 -0.00000 -0.00048 0.00004 -0.00044 -3.13886 D63 -3.10843 0.00001 -0.00004 0.00035 0.00031 -3.10813 D64 0.08427 0.00001 -0.00002 0.00040 0.00038 0.08465 D65 0.08409 -0.00000 0.00042 -0.00031 0.00012 0.08421 D66 -3.00639 -0.00000 0.00044 -0.00025 0.00019 -3.00620 D67 -0.03655 0.00000 -0.00022 0.00040 0.00018 -0.03637 D68 3.05140 0.00000 -0.00025 0.00034 0.00010 3.05150 D69 3.06293 0.00000 -0.00069 0.00074 0.00005 3.06298 D70 -0.04030 -0.00001 -0.00025 -0.00017 -0.00042 -0.04071 D71 0.08054 -0.00001 -0.00041 -0.00010 -0.00050 0.08004 D72 -3.12145 0.00001 -0.00038 0.00023 -0.00015 -3.12160 D73 -3.06645 -0.00001 -0.00028 -0.00019 -0.00047 -3.06692 D74 0.01474 0.00001 -0.00026 0.00014 -0.00012 0.01462 D75 0.00457 -0.00002 0.00016 -0.00049 -0.00033 0.00424 D76 3.13519 -0.00001 0.00014 -0.00027 -0.00013 3.13506 D77 -3.12919 -0.00000 -0.00000 -0.00015 -0.00015 -3.12933 D78 0.00143 0.00000 -0.00002 0.00008 0.00005 0.00149 D79 -3.06768 -0.00001 -0.00112 -0.00055 -0.00167 -3.06934 D80 0.07388 -0.00001 -0.00113 -0.00051 -0.00164 0.07224 D81 0.08551 -0.00002 -0.00110 -0.00078 -0.00188 0.08363 D82 -3.05612 -0.00002 -0.00111 -0.00075 -0.00186 -3.05797 D83 -3.13873 0.00000 -0.00002 0.00002 -0.00000 -3.13873 D84 0.00904 -0.00000 -0.00011 -0.00003 -0.00015 0.00890 D85 0.00290 0.00000 -0.00002 -0.00001 -0.00003 0.00287 D86 -3.13252 -0.00000 -0.00010 -0.00007 -0.00017 -3.13269 D87 3.13900 -0.00000 0.00002 -0.00003 -0.00001 3.13899 D88 -0.00120 -0.00000 0.00003 -0.00003 0.00001 -0.00119 D89 -0.00263 -0.00000 0.00001 0.00000 0.00002 -0.00261 D90 3.14036 0.00000 0.00003 0.00001 0.00003 3.14039 D91 -0.00100 -0.00000 0.00001 -0.00002 -0.00001 -0.00101 D92 -3.14071 -0.00000 -0.00003 0.00000 -0.00002 -3.14073 D93 3.13455 0.00000 0.00010 0.00003 0.00013 3.13468 D94 -0.00515 0.00000 0.00006 0.00006 0.00012 -0.00503 D95 -0.00120 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14100 0.00000 -0.00003 0.00010 0.00008 3.14108 D97 3.13851 0.00000 0.00003 0.00003 0.00006 3.13858 D98 -0.00248 0.00000 0.00001 0.00008 0.00009 -0.00239 D99 0.00146 -0.00000 0.00001 -0.00007 -0.00006 0.00140 D100 -3.14101 -0.00000 0.00002 -0.00003 -0.00000 -3.14102 D101 -3.14073 -0.00000 0.00002 -0.00011 -0.00009 -3.14082 D102 -0.00002 -0.00000 0.00004 -0.00007 -0.00003 -0.00005 D103 0.00046 0.00000 -0.00001 0.00003 0.00003 0.00049 D104 3.14065 0.00000 -0.00002 0.00003 0.00001 3.14066 D105 -3.14024 -0.00000 -0.00003 -0.00001 -0.00003 -3.14027 D106 -0.00005 -0.00000 -0.00004 -0.00001 -0.00005 -0.00010 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.009040 0.000006 NO RMS Displacement 0.001585 0.000004 NO Predicted change in Energy=-2.757482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189158 5.358562 7.720227 2 9 0 -0.341641 7.427595 1.457152 3 9 0 2.953891 10.150708 4.815268 4 8 0 2.719732 5.927094 5.046741 5 1 0 1.774622 5.736926 4.977565 6 7 0 5.158355 6.081173 1.637775 7 7 0 4.909579 8.144005 2.530004 8 7 0 4.744220 7.193896 3.475432 9 7 0 1.878398 7.729212 8.746177 10 7 0 -0.095826 9.142174 15.947830 11 6 0 5.156242 7.426537 1.449924 12 6 0 4.890928 5.974148 2.926071 13 6 0 4.409887 7.545071 4.831730 14 6 0 2.908404 7.318098 5.134551 15 6 0 2.013949 8.098014 4.119787 16 6 0 1.195403 7.396848 3.229282 17 6 0 0.440325 8.113260 2.313307 18 6 0 0.426773 9.508831 2.297689 19 6 0 1.264463 10.204355 3.154892 20 6 0 2.048284 9.489773 4.021389 21 6 0 2.555995 7.843635 6.470075 22 6 0 2.198643 7.123303 7.592298 23 6 0 1.760747 5.505895 9.338808 24 6 0 1.638967 6.852504 9.725214 25 6 0 1.269963 7.321221 11.069272 26 6 0 1.096927 6.429001 12.135325 27 6 0 0.745738 6.893190 13.392782 28 6 0 0.563524 8.266602 13.599325 29 6 0 0.736667 9.168185 12.540190 30 6 0 1.087308 8.693673 11.287678 31 6 0 0.200547 8.749512 14.895045 32 1 0 5.348042 7.892399 0.492617 33 1 0 4.796071 5.062069 3.497196 34 1 0 1.168137 6.314175 3.191454 35 1 0 -0.285269 10.005807 1.638244 36 1 0 2.571637 8.921617 6.595443 37 1 0 1.607166 4.623122 9.945038 38 1 0 1.239718 5.362852 11.997389 39 1 0 0.613793 6.198527 14.214821 40 1 0 0.595259 10.230860 12.703997 41 1 0 1.222819 9.382510 10.461550 42 1 0 4.666725 8.592493 4.974264 43 1 0 4.990732 6.926569 5.520175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064839 0.000000 3 F 5.655817 5.436250 0.000000 4 O 2.784289 4.950622 4.236429 0.000000 5 H 2.799499 4.441873 4.571487 0.966531 0.000000 6 N 6.806946 5.665283 5.614022 4.194242 4.766796 7 N 6.488281 5.407362 3.615800 4.005507 4.648929 8 N 5.283471 5.476683 3.707180 2.858732 3.632860 9 N 2.601754 7.625578 4.740504 4.200155 4.264084 10 N 9.339718 14.593833 11.586710 11.708880 11.637913 11 C 7.238564 5.497888 4.857675 4.595868 5.170531 12 C 5.537367 5.625834 4.976428 3.035383 3.738484 13 C 4.249220 5.829117 2.984886 2.349618 3.199262 14 C 3.323072 4.908976 2.850911 1.406485 1.951976 15 C 4.527522 3.617719 2.362358 2.463792 2.523450 16 C 5.030979 2.346038 3.631994 2.790505 2.479381 17 C 6.315184 1.347074 4.090112 4.176922 3.811244 18 C 7.052279 2.372448 3.624435 5.063970 4.819305 19 C 6.721536 3.629365 2.369365 4.898149 4.851837 20 C 5.546904 4.066895 1.373755 3.767609 3.882400 21 C 2.805893 5.805065 2.866931 2.392869 2.697472 22 C 1.769397 6.647229 4.177017 2.860474 2.989760 23 C 1.680788 8.380541 6.592442 4.418020 4.367380 24 C 2.560185 8.521408 6.059269 4.890046 4.878841 25 C 3.989117 9.746868 7.067827 6.349512 6.314552 26 C 4.672462 10.820815 8.419183 7.289268 7.223003 27 C 6.051150 11.996968 9.437219 8.630550 8.556367 28 C 6.757453 12.204738 9.296417 9.125197 9.066464 29 C 6.313082 11.270587 8.096657 8.401726 8.369241 30 C 5.006370 10.014195 6.891965 7.019122 7.002306 31 C 8.181145 13.513638 10.542588 10.549950 10.483788 32 H 8.284758 5.789548 5.432977 5.613420 6.126186 33 H 4.971709 6.012784 5.570026 2.731399 3.431628 34 H 4.739774 2.554787 4.532624 2.449361 1.972620 35 H 8.044264 2.585179 4.539453 6.106045 5.798065 36 H 3.755900 6.092727 2.196772 3.374549 3.659920 37 H 2.414410 9.149160 7.660445 5.189553 5.093564 38 H 4.381275 10.856355 8.800273 7.128837 7.050105 39 H 6.735508 12.852298 10.461710 9.410757 9.321346 40 H 7.149669 11.628741 8.234174 9.037111 9.015770 41 H 4.963951 9.346037 5.955437 6.595514 6.608242 42 H 4.912937 6.229831 2.321016 3.301573 4.064299 43 H 3.892003 6.722603 3.878233 2.525971 3.471748 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 2.187840 1.350514 0.000000 9 N 8.000221 6.928270 6.023309 0.000000 10 N 15.548435 14.355783 13.519710 7.599857 0.000000 11 C 1.358417 1.319915 2.080041 8.004448 15.515055 12 C 1.320105 2.205787 1.345773 6.784484 14.299312 13 C 3.592290 2.430300 1.440363 4.665324 12.100408 14 C 4.338169 3.386812 2.477564 3.778064 11.370121 15 C 4.485011 3.303665 2.947372 4.643046 12.060018 16 C 4.468655 3.852575 3.563128 5.568940 12.902516 17 C 5.181267 4.474610 4.551844 6.602830 13.683798 18 C 5.879812 4.691723 5.038487 6.845236 13.665061 19 C 5.870662 4.233485 4.612409 6.145382 12.908830 20 C 5.193526 3.496045 3.582903 5.045004 12.122625 21 C 5.764518 4.599320 3.765418 2.377577 9.927044 22 C 6.730696 5.832480 4.840818 1.342058 8.896930 23 C 8.436859 7.952017 6.791879 2.303950 7.768434 24 C 8.853684 8.008491 6.987054 1.335835 6.853688 25 C 10.276694 9.318953 8.351831 2.435861 5.383455 26 C 11.261205 10.475674 9.427701 3.713161 4.828992 27 C 12.582159 11.700515 10.697294 4.855181 3.506342 28 C 12.998740 11.892565 11.005549 5.056750 2.591688 29 C 12.163208 10.893391 10.105847 4.215297 3.507953 30 C 10.794406 9.571246 8.755200 2.831119 4.828869 31 C 14.403302 13.245221 12.388400 6.454825 1.162057 32 H 2.151257 2.099167 3.122450 8.954682 16.433541 33 H 2.151109 3.232132 2.132568 6.571018 13.985572 34 H 4.288362 4.217130 3.693633 5.775963 13.127083 35 H 6.710871 5.589989 6.047963 7.770911 14.336876 36 H 6.271977 4.753783 4.176075 2.555008 9.727855 37 H 9.151365 8.847897 7.635823 3.340453 7.704253 38 H 11.099248 10.527776 9.394573 4.071602 5.627872 39 H 13.373440 12.600540 11.549270 5.817927 3.488831 40 H 12.668979 11.246265 10.564253 4.854794 3.490744 41 H 10.210106 8.833771 8.123800 2.470967 5.647643 42 H 4.204828 2.496904 2.051481 4.769419 11.975108 43 H 3.976911 3.229530 2.076826 4.553894 11.811773 11 12 13 14 15 11 C 0.000000 12 C 2.087782 0.000000 13 C 3.465214 2.516096 0.000000 14 C 4.317524 3.257912 1.548441 0.000000 15 C 4.177686 3.769984 2.559908 1.561430 0.000000 16 C 4.342262 3.971513 3.594819 2.563323 1.398088 17 C 4.843232 4.975857 4.735263 3.831855 2.395808 18 C 5.236652 5.728658 5.113014 4.359540 2.798137 19 C 5.076331 5.576582 4.447164 3.866791 2.435041 20 C 4.530870 4.651878 3.164757 2.587491 1.395656 21 C 5.668966 4.637549 2.492034 1.477838 2.425361 22 C 6.824082 5.508414 3.562053 2.565584 3.611440 23 C 8.800724 7.151258 5.611589 4.719848 5.832784 24 C 9.010059 7.587827 5.666025 4.785649 5.754365 25 C 10.375264 9.013197 6.986856 6.156737 7.032230 26 C 11.473923 9.970542 8.097149 7.285793 8.238651 27 C 12.742404 11.295099 9.335017 8.547282 9.436545 28 C 13.015633 11.743088 9.601345 8.834620 9.591339 29 C 12.064825 10.949477 8.691801 7.936167 8.583700 30 C 10.721160 9.580179 7.351060 6.562741 7.252044 31 C 14.390290 13.151375 10.974495 10.229793 10.946189 32 H 1.081782 3.132146 4.452940 5.275340 4.931006 33 H 3.148294 1.080310 2.845245 3.366584 4.164707 34 H 4.491688 3.747696 3.835956 2.794998 2.181578 35 H 6.024793 6.686239 6.188543 5.444951 3.883829 36 H 5.949102 5.246997 2.895639 2.195197 2.667997 37 H 9.624035 7.866020 6.522190 5.665412 6.795138 38 H 11.438836 9.797644 8.133801 7.328440 8.374793 39 H 13.604574 12.073943 10.211068 9.432389 10.367169 40 H 12.462783 11.496966 9.150816 8.433940 8.958257 41 H 10.025320 9.047397 6.725210 5.956501 6.518724 42 H 3.744336 3.331830 1.087830 2.177491 2.830523 43 H 4.104182 2.765220 1.092649 2.153623 3.492078 16 17 18 19 20 16 C 0.000000 17 C 1.386506 0.000000 18 C 2.432926 1.395724 0.000000 19 C 2.809342 2.400031 1.385740 0.000000 20 C 2.394823 2.719902 2.366601 1.369605 0.000000 21 C 3.543102 4.671989 4.971445 4.269835 2.993928 22 C 4.485223 5.651499 6.071502 5.482348 4.286511 23 C 6.420407 7.609173 8.208552 7.782200 6.650481 24 C 6.533774 7.613318 7.980828 7.385410 6.297329 25 C 7.840709 8.830772 9.079497 8.423176 7.414921 26 C 8.959020 9.986986 10.330224 9.743179 8.724068 27 C 10.185902 11.150632 11.403701 10.772524 9.811313 28 C 10.425619 11.287732 11.370523 10.645768 9.769212 29 C 9.488999 10.285418 10.252848 9.457063 8.625180 30 C 8.162793 9.016363 9.051005 8.273799 7.372666 31 C 11.785987 12.600097 12.622247 11.877696 11.054343 32 H 4.997931 5.239216 5.485438 5.395227 5.088443 33 H 4.299742 5.448292 6.348485 6.247602 5.237335 34 H 1.083677 2.130155 3.399156 3.891545 3.398217 35 H 3.395652 2.136336 1.090347 2.177456 3.375076 36 H 3.943347 4.851043 4.839003 3.897629 2.687462 37 H 7.277671 8.472656 9.151252 8.796231 7.679095 38 H 9.001045 10.098773 10.579896 10.081196 9.016753 39 H 11.065998 12.055800 12.369766 11.781004 10.807225 40 H 9.907676 10.605408 10.432687 9.572562 8.834488 41 H 7.499954 8.283547 8.203552 7.352850 6.493732 42 H 4.065046 5.017251 5.097148 4.181339 2.927339 43 H 4.458013 5.691963 6.154853 5.497593 4.180237 21 22 23 24 25 21 C 0.000000 22 C 1.380566 0.000000 23 C 3.785112 2.420343 0.000000 24 C 3.524090 2.221689 1.406235 0.000000 25 C 4.804103 3.604299 2.555539 1.470493 0.000000 26 C 6.018731 4.725985 3.018823 2.506351 1.400881 27 C 7.218327 5.984104 4.403355 3.774992 2.420066 28 C 7.414516 6.329702 5.216018 4.262040 2.791768 29 C 6.473846 5.549825 4.970911 3.755078 2.420595 30 C 5.107730 4.166169 3.796517 2.476999 1.401673 31 C 8.794820 7.743840 6.620200 5.691647 4.221399 32 H 6.597569 7.804850 9.839674 10.003973 11.350005 33 H 4.646834 5.269267 6.598076 7.208410 8.652950 34 H 3.874888 4.591737 6.228519 6.572785 7.942576 35 H 6.007858 7.066074 9.150632 8.890730 9.928244 36 H 1.085360 2.089683 4.455417 3.866079 4.926537 37 H 4.831909 3.483696 1.081846 2.240419 2.942336 38 H 6.199844 4.839789 2.712929 2.746132 2.167378 39 H 8.152276 6.872028 5.056752 4.651369 3.403745 40 H 6.957378 6.193321 5.916769 4.623393 3.404931 41 H 4.480777 3.780060 4.071616 2.667638 2.149526 42 H 2.693217 3.886392 6.084491 5.896305 7.092478 43 H 2.769705 3.482550 5.199333 5.377933 6.692708 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409271 1.400758 0.000000 29 C 2.792280 2.429526 1.401641 0.000000 30 C 2.418126 2.791033 2.408412 1.384521 0.000000 31 C 3.715417 2.449482 1.429631 2.451133 3.715179 32 H 12.480632 13.732948 13.957702 12.962887 11.633110 33 H 9.495759 10.848079 11.412120 10.729152 9.361361 34 H 8.944891 10.226473 10.606663 9.784191 8.439039 35 H 11.175541 12.203299 12.116631 10.981730 9.834493 36 H 6.251255 7.324768 7.315458 6.226390 4.926689 37 H 2.884250 4.216894 5.264783 5.305674 4.317675 38 H 1.084477 2.129101 3.384553 3.876629 3.409001 39 H 2.147286 1.084304 2.158308 3.411503 3.875323 40 H 3.876750 3.411321 2.158919 1.084485 2.147328 41 H 3.397143 3.875105 3.394931 2.145467 1.084135 42 H 8.288845 9.441038 9.556890 8.545175 7.258214 43 H 7.692171 8.944217 9.309593 8.508967 7.184947 31 32 33 34 35 31 C 0.000000 32 H 15.318658 0.000000 33 H 12.830707 4.164485 0.000000 34 H 11.993379 5.219782 3.850084 0.000000 35 H 13.325054 6.124798 7.329137 4.260633 0.000000 36 H 8.633370 6.783230 5.426173 4.511730 5.823332 37 H 6.596077 10.678511 7.206696 6.975909 10.077570 38 H 4.576654 12.475444 9.219078 8.857461 11.454017 39 H 2.672266 14.614417 11.560729 11.037902 13.170952 40 H 2.674113 13.310716 11.363469 10.303256 11.103012 41 H 4.593649 10.891167 8.940725 7.891258 8.972934 42 H 10.880869 4.586882 3.829145 4.539742 6.135855 43 H 10.684436 5.131944 2.758025 4.517765 7.237906 36 37 38 39 40 36 H 0.000000 37 H 5.534171 0.000000 38 H 6.604531 2.212320 0.000000 39 H 8.324859 4.658297 2.450947 0.000000 40 H 6.552452 6.331077 4.961062 4.306117 0.000000 41 H 4.120499 4.802736 4.303108 4.959406 2.478327 42 H 2.669445 7.058711 8.455722 10.370401 8.888749 43 H 3.314881 6.027752 7.646542 9.761378 9.046868 41 42 43 41 H 0.000000 42 H 6.526478 0.000000 43 H 6.681765 1.782780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170054 0.0584877 0.0553476 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 2805.5392883462 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.002015 -0.001270 0.000723 Rot= 1.000000 0.000024 -0.000004 -0.000077 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1693 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3459 1160. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10303552 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0070 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 -0.000010205 0.000009290 -0.000012386 2 9 -0.000005391 0.000004866 -0.000007175 3 9 -0.000004847 -0.000021659 -0.000006999 4 8 0.000042802 0.000035141 -0.000014321 5 1 -0.000030857 -0.000004802 -0.000002758 6 7 0.000008185 0.000011310 -0.000005238 7 7 0.000010930 0.000016841 0.000015923 8 7 -0.000004488 0.000005159 -0.000023711 9 7 -0.000018364 0.000009864 0.000024054 10 7 0.000051146 -0.000002046 -0.000009656 11 6 -0.000024090 -0.000028378 0.000010197 12 6 -0.000001556 -0.000000448 0.000014009 13 6 -0.000011810 0.000016495 -0.000003285 14 6 -0.000009134 -0.000089442 0.000021103 15 6 0.000002149 0.000057374 0.000010247 16 6 -0.000008987 -0.000026712 -0.000004472 17 6 0.000005307 0.000029303 0.000022399 18 6 -0.000005068 -0.000037423 -0.000010146 19 6 -0.000022979 0.000016975 -0.000033854 20 6 0.000032312 -0.000020063 0.000052035 21 6 0.000014713 0.000030722 -0.000023720 22 6 0.000009857 -0.000033916 0.000004616 23 6 0.000021117 -0.000017783 0.000017903 24 6 -0.000013095 0.000026824 -0.000014024 25 6 0.000010176 0.000001065 -0.000009330 26 6 -0.000011781 0.000012521 0.000005101 27 6 0.000010888 0.000007751 -0.000019135 28 6 0.000041772 0.000002976 -0.000004285 29 6 0.000007902 -0.000016683 0.000005157 30 6 0.000003575 0.000000148 0.000000236 31 6 -0.000090141 0.000004218 0.000017611 32 1 -0.000000382 0.000000717 -0.000002117 33 1 -0.000003406 -0.000011088 -0.000005952 34 1 -0.000007843 -0.000002202 -0.000018315 35 1 -0.000002796 0.000009920 -0.000000203 36 1 0.000003577 0.000006878 0.000007121 37 1 0.000003147 -0.000004838 0.000000524 38 1 -0.000001949 -0.000008269 -0.000002654 39 1 0.000002647 -0.000002884 0.000006608 40 1 0.000002621 0.000005555 0.000003994 41 1 0.000001370 0.000001332 -0.000001525 42 1 -0.000003910 0.000014025 -0.000000563 43 1 0.000006889 -0.000008637 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090141 RMS 0.000020182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077074 RMS 0.000011814 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= -1.80D-07 DEPred=-2.76D-07 R= 6.51D-01 Trust test= 6.51D-01 RLast= 6.14D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00320 0.00872 0.01166 0.01196 Eigenvalues --- 0.01317 0.01461 0.01574 0.01720 0.01764 Eigenvalues --- 0.01796 0.01840 0.01976 0.02030 0.02070 Eigenvalues --- 0.02078 0.02079 0.02135 0.02138 0.02146 Eigenvalues --- 0.02179 0.02181 0.02195 0.02212 0.02215 Eigenvalues --- 0.02242 0.02292 0.02297 0.02347 0.02394 Eigenvalues --- 0.02457 0.02517 0.02525 0.03207 0.03790 Eigenvalues --- 0.04526 0.05518 0.06098 0.07157 0.07496 Eigenvalues --- 0.08035 0.08497 0.09369 0.11701 0.12890 Eigenvalues --- 0.15772 0.15893 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16047 0.16232 Eigenvalues --- 0.16253 0.17699 0.20433 0.22037 0.22169 Eigenvalues --- 0.22979 0.23244 0.23334 0.23586 0.23736 Eigenvalues --- 0.23853 0.24022 0.24487 0.24885 0.24980 Eigenvalues --- 0.25025 0.25172 0.25234 0.25864 0.26206 Eigenvalues --- 0.27333 0.28047 0.30683 0.32485 0.34340 Eigenvalues --- 0.34513 0.34634 0.34966 0.35130 0.35313 Eigenvalues --- 0.35368 0.35393 0.35442 0.35525 0.35677 Eigenvalues --- 0.35792 0.35869 0.36085 0.36475 0.38298 Eigenvalues --- 0.39919 0.41098 0.41714 0.42359 0.42480 Eigenvalues --- 0.43342 0.44411 0.44625 0.45556 0.45725 Eigenvalues --- 0.46671 0.46739 0.46944 0.47005 0.48220 Eigenvalues --- 0.48928 0.49738 0.51748 0.52298 0.52887 Eigenvalues --- 0.53965 0.54213 0.54750 0.56127 0.57220 Eigenvalues --- 0.60007 0.65174 1.26950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.02672519D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94542 0.37786 -0.14025 -0.15551 -0.03680 RFO-DIIS coefs: 0.00359 0.00642 -0.00073 Iteration 1 RMS(Cart)= 0.00076925 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34368 -0.00001 -0.00001 -0.00003 -0.00004 3.34364 R2 3.17623 0.00001 -0.00006 0.00002 -0.00004 3.17619 R3 2.54560 0.00001 -0.00001 0.00002 0.00002 2.54562 R4 2.59602 -0.00002 -0.00006 0.00004 -0.00002 2.59600 R5 1.82648 0.00003 -0.00008 0.00009 0.00001 1.82649 R6 2.65787 -0.00003 0.00015 -0.00016 -0.00001 2.65787 R7 2.56704 -0.00001 0.00004 -0.00004 -0.00000 2.56703 R8 2.49464 -0.00000 -0.00001 0.00004 0.00003 2.49467 R9 2.55210 -0.00001 -0.00002 0.00003 0.00001 2.55211 R10 2.49428 0.00000 -0.00002 0.00001 -0.00000 2.49428 R11 2.54314 0.00000 -0.00001 -0.00002 -0.00002 2.54312 R12 2.72189 -0.00001 0.00002 -0.00001 0.00001 2.72190 R13 2.53612 0.00001 -0.00002 0.00003 0.00001 2.53614 R14 2.52436 -0.00003 0.00007 -0.00009 -0.00002 2.52434 R15 2.19597 -0.00002 0.00002 -0.00002 -0.00000 2.19597 R16 2.04427 0.00000 -0.00002 0.00003 0.00001 2.04428 R17 2.04149 0.00001 -0.00002 0.00003 0.00001 2.04150 R18 2.92613 -0.00001 -0.00000 -0.00001 -0.00001 2.92612 R19 2.05570 0.00001 -0.00001 0.00003 0.00001 2.05571 R20 2.06481 0.00001 -0.00003 0.00004 0.00001 2.06482 R21 2.95068 0.00001 -0.00004 -0.00001 -0.00005 2.95062 R22 2.79271 -0.00000 -0.00005 0.00004 -0.00000 2.79271 R23 2.64200 0.00004 -0.00006 0.00008 0.00002 2.64203 R24 2.63741 -0.00003 0.00005 -0.00004 0.00001 2.63742 R25 2.62012 0.00001 0.00000 0.00001 0.00001 2.62013 R26 2.04785 0.00000 -0.00001 0.00002 0.00001 2.04787 R27 2.63754 -0.00002 0.00006 -0.00010 -0.00004 2.63750 R28 2.61867 0.00000 -0.00000 0.00003 0.00002 2.61869 R29 2.06046 0.00001 -0.00001 0.00002 0.00001 2.06047 R30 2.58818 0.00004 -0.00007 0.00010 0.00004 2.58822 R31 2.60889 0.00001 -0.00001 0.00001 -0.00000 2.60889 R32 2.05103 0.00001 -0.00000 0.00001 0.00001 2.05104 R33 2.65740 0.00002 -0.00003 0.00007 0.00004 2.65744 R34 2.04439 0.00000 -0.00000 0.00001 0.00001 2.04440 R35 2.77883 -0.00001 0.00003 -0.00006 -0.00003 2.77880 R36 2.64728 -0.00001 0.00002 -0.00003 -0.00001 2.64727 R37 2.64878 -0.00000 0.00001 -0.00002 -0.00001 2.64877 R38 2.61848 -0.00001 0.00002 -0.00001 0.00001 2.61849 R39 2.04937 0.00001 -0.00003 0.00004 0.00000 2.04937 R40 2.64705 -0.00000 0.00001 -0.00002 -0.00001 2.64704 R41 2.04904 0.00001 -0.00002 0.00002 0.00000 2.04904 R42 2.64872 -0.00001 0.00002 -0.00003 -0.00001 2.64871 R43 2.70161 0.00002 -0.00004 0.00006 0.00002 2.70163 R44 2.61636 0.00000 -0.00001 0.00002 0.00001 2.61638 R45 2.04938 0.00001 -0.00002 0.00002 0.00000 2.04938 R46 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 A1 1.55436 -0.00000 0.00001 -0.00002 -0.00001 1.55435 A2 1.90734 -0.00000 0.00004 -0.00006 -0.00001 1.90733 A3 1.78742 -0.00000 -0.00010 0.00013 0.00002 1.78745 A4 1.78577 -0.00002 -0.00009 0.00010 0.00001 1.78578 A5 1.91614 0.00001 0.00003 -0.00002 0.00001 1.91615 A6 2.11308 -0.00001 -0.00002 0.00004 0.00002 2.11309 A7 2.25321 -0.00001 -0.00001 -0.00002 -0.00003 2.25318 A8 1.95692 -0.00000 0.00003 -0.00005 -0.00002 1.95691 A9 2.01029 0.00001 0.00011 -0.00014 -0.00003 2.01026 A10 2.15149 -0.00001 -0.00006 0.00007 0.00000 2.15149 A11 2.12138 -0.00001 -0.00005 0.00007 0.00002 2.12140 A12 1.92514 -0.00001 0.00004 -0.00007 -0.00002 1.92512 A13 2.21701 -0.00001 0.00004 -0.00002 0.00001 2.21702 A14 2.14103 0.00001 -0.00008 0.00009 0.00001 2.14104 A15 1.95357 -0.00001 0.00003 -0.00006 -0.00004 1.95353 A16 1.87898 0.00001 -0.00003 0.00002 -0.00000 1.87898 A17 1.90911 -0.00000 0.00004 -0.00006 -0.00002 1.90909 A18 1.92245 -0.00000 0.00007 -0.00005 0.00002 1.92247 A19 1.88523 0.00001 -0.00002 0.00006 0.00004 1.88527 A20 1.91449 0.00000 -0.00009 0.00009 -0.00000 1.91449 A21 1.83676 -0.00000 -0.00000 0.00001 0.00001 1.83676 A22 1.95689 0.00001 0.00015 -0.00013 0.00002 1.95691 A23 1.95641 0.00003 -0.00028 0.00036 0.00008 1.95650 A24 1.93388 -0.00000 0.00002 -0.00006 -0.00003 1.93385 A25 1.93461 -0.00001 -0.00002 -0.00004 -0.00006 1.93454 A26 1.84739 -0.00002 0.00012 -0.00014 -0.00002 1.84738 A27 2.09304 0.00003 0.00011 -0.00006 0.00005 2.09309 A28 2.12919 -0.00004 -0.00006 0.00004 -0.00002 2.12917 A29 2.05965 0.00001 -0.00005 0.00003 -0.00003 2.05962 A30 2.07202 -0.00001 0.00009 -0.00009 0.00000 2.07202 A31 2.13888 0.00003 -0.00003 0.00010 0.00007 2.13895 A32 2.07084 -0.00001 -0.00004 -0.00002 -0.00007 2.07077 A33 2.06349 0.00000 -0.00004 0.00004 -0.00000 2.06349 A34 2.09001 -0.00002 0.00010 -0.00010 0.00000 2.09001 A35 2.12860 0.00001 -0.00008 0.00009 0.00001 2.12861 A36 2.08182 0.00000 -0.00002 0.00005 0.00002 2.08184 A37 2.05879 0.00001 -0.00003 0.00002 -0.00001 2.05878 A38 2.14138 -0.00001 0.00006 -0.00007 -0.00001 2.14136 A39 2.06627 -0.00000 0.00005 -0.00009 -0.00004 2.06622 A40 2.04345 -0.00002 -0.00001 -0.00002 -0.00003 2.04341 A41 2.08502 0.00002 0.00003 -0.00003 0.00000 2.08502 A42 2.15413 -0.00000 -0.00002 0.00005 0.00003 2.15416 A43 2.22783 0.00003 -0.00004 0.00010 0.00006 2.22789 A44 2.04221 -0.00001 0.00001 -0.00001 0.00001 2.04221 A45 2.01314 -0.00002 0.00003 -0.00009 -0.00006 2.01308 A46 1.96801 0.00001 -0.00003 0.00005 0.00002 1.96803 A47 2.19020 0.00002 -0.00002 0.00007 0.00005 2.19025 A48 2.12362 -0.00003 0.00005 -0.00011 -0.00006 2.12356 A49 1.95048 -0.00001 0.00004 -0.00003 0.00001 1.95049 A50 2.09935 0.00000 -0.00005 0.00002 -0.00004 2.09931 A51 2.23333 0.00001 0.00001 0.00002 0.00002 2.23336 A52 1.99496 0.00001 -0.00006 0.00005 -0.00001 1.99495 A53 2.10095 -0.00001 0.00003 -0.00006 -0.00003 2.10093 A54 2.18722 0.00001 0.00003 0.00001 0.00004 2.18726 A55 2.12180 -0.00000 -0.00001 0.00000 -0.00001 2.12179 A56 2.07970 0.00000 0.00000 0.00000 0.00000 2.07971 A57 2.08168 -0.00000 0.00000 -0.00000 0.00000 2.08168 A58 2.10428 0.00000 -0.00000 -0.00000 -0.00000 2.10427 A59 2.10957 -0.00000 0.00003 -0.00002 0.00001 2.10958 A60 2.06932 0.00000 -0.00003 0.00002 -0.00001 2.06932 A61 2.08891 0.00001 -0.00003 0.00003 0.00001 2.08891 A62 2.09927 -0.00000 -0.00001 0.00000 -0.00001 2.09926 A63 2.09501 -0.00000 0.00004 -0.00004 0.00000 2.09501 A64 2.09808 -0.00001 0.00004 -0.00004 -0.00000 2.09808 A65 2.09193 0.00000 -0.00002 0.00003 0.00001 2.09193 A66 2.09318 0.00000 -0.00002 0.00001 -0.00000 2.09318 A67 2.08797 0.00000 -0.00003 0.00003 -0.00000 2.08797 A68 2.09446 -0.00000 0.00004 -0.00004 -0.00000 2.09446 A69 2.10076 0.00000 -0.00001 0.00001 0.00000 2.10076 A70 2.10545 -0.00000 0.00001 -0.00001 0.00000 2.10545 A71 2.07957 0.00000 0.00002 -0.00001 0.00001 2.07958 A72 2.09816 0.00000 -0.00003 0.00002 -0.00001 2.09815 A73 3.14183 0.00000 -0.00011 0.00012 0.00000 3.14184 A74 3.14012 0.00008 0.00046 0.00112 0.00158 3.14170 D1 -0.00622 -0.00001 0.00014 -0.00038 -0.00025 -0.00647 D2 3.07996 -0.00000 0.00012 -0.00013 -0.00002 3.07994 D3 0.00112 0.00001 -0.00020 0.00050 0.00031 0.00142 D4 3.13539 0.00000 0.00001 0.00011 0.00012 3.13551 D5 -2.86553 0.00000 0.00080 -0.00017 0.00063 -2.86490 D6 -0.76177 -0.00000 0.00091 -0.00031 0.00060 -0.76117 D7 1.31328 -0.00000 0.00098 -0.00033 0.00065 1.31393 D8 0.00204 0.00001 -0.00004 0.00025 0.00021 0.00225 D9 3.13616 -0.00000 0.00004 -0.00009 -0.00004 3.13612 D10 -0.00500 -0.00000 0.00005 -0.00016 -0.00011 -0.00511 D11 3.13815 -0.00000 0.00011 -0.00019 -0.00008 3.13807 D12 -0.00474 0.00001 0.00001 0.00011 0.00013 -0.00462 D13 -3.10811 0.00001 0.00006 0.00010 0.00017 -3.10794 D14 0.00166 -0.00001 0.00002 -0.00023 -0.00021 0.00145 D15 -3.13260 0.00000 -0.00007 0.00010 0.00004 -3.13256 D16 0.00646 -0.00000 -0.00004 0.00003 -0.00001 0.00646 D17 -3.13661 -0.00000 -0.00010 0.00006 -0.00003 -3.13664 D18 3.10586 -0.00000 -0.00010 0.00005 -0.00005 3.10581 D19 -0.03721 0.00000 -0.00015 0.00007 -0.00008 -0.03729 D20 1.78127 -0.00000 0.00006 -0.00000 0.00006 1.78133 D21 -0.33386 0.00000 -0.00002 0.00008 0.00006 -0.33380 D22 -2.41317 0.00000 0.00008 -0.00001 0.00007 -2.41309 D23 -1.31397 -0.00000 0.00012 -0.00001 0.00011 -1.31386 D24 2.85409 0.00000 0.00004 0.00007 0.00011 2.85419 D25 0.77478 -0.00000 0.00014 -0.00002 0.00012 0.77490 D26 0.00978 0.00000 -0.00003 0.00015 0.00012 0.00989 D27 -3.07880 -0.00000 -0.00001 -0.00010 -0.00011 -3.07891 D28 -0.00906 0.00000 -0.00012 0.00024 0.00012 -0.00894 D29 -3.14046 0.00000 -0.00007 0.00005 -0.00001 -3.14048 D30 1.14836 -0.00001 0.00008 -0.00003 0.00005 1.14841 D31 -0.97047 -0.00001 -0.00011 0.00015 0.00004 -0.97043 D32 -3.01617 0.00002 -0.00027 0.00039 0.00012 -3.01605 D33 -3.04500 -0.00001 0.00011 -0.00007 0.00004 -3.04497 D34 1.11935 -0.00001 -0.00008 0.00011 0.00003 1.11938 D35 -0.92635 0.00002 -0.00024 0.00034 0.00011 -0.92624 D36 -0.95434 -0.00000 0.00002 0.00005 0.00007 -0.95427 D37 -3.07317 -0.00001 -0.00017 0.00023 0.00006 -3.07311 D38 1.16432 0.00002 -0.00032 0.00046 0.00014 1.16446 D39 -0.04329 0.00001 0.00001 0.00007 0.00008 -0.04321 D40 -3.12890 0.00001 0.00001 0.00003 0.00004 -3.12885 D41 2.00319 0.00000 0.00012 -0.00004 0.00008 2.00327 D42 -1.08242 0.00001 0.00012 -0.00008 0.00004 -1.08238 D43 -2.18151 -0.00002 0.00019 -0.00021 -0.00002 -2.18153 D44 1.01608 -0.00002 0.00019 -0.00025 -0.00006 1.01602 D45 0.10365 -0.00000 -0.00012 -0.00016 -0.00028 0.10337 D46 -3.03250 -0.00000 -0.00017 -0.00004 -0.00021 -3.03271 D47 -1.94300 -0.00001 0.00007 -0.00037 -0.00030 -1.94331 D48 1.20403 -0.00001 0.00002 -0.00025 -0.00023 1.20380 D49 2.24216 0.00001 -0.00002 -0.00020 -0.00022 2.24194 D50 -0.89399 0.00001 -0.00007 -0.00008 -0.00015 -0.89413 D51 -3.10981 0.00000 -0.00017 0.00008 -0.00009 -3.10990 D52 -0.02689 -0.00000 0.00003 -0.00010 -0.00007 -0.02696 D53 -0.02200 -0.00000 -0.00017 0.00012 -0.00005 -0.02205 D54 3.06092 -0.00001 0.00003 -0.00006 -0.00003 3.06089 D55 0.05256 0.00000 0.00047 -0.00033 0.00014 0.05270 D56 -3.12609 -0.00000 0.00034 -0.00022 0.00012 -3.12597 D57 -3.03407 0.00000 0.00046 -0.00036 0.00010 -3.03397 D58 0.07047 -0.00000 0.00033 -0.00026 0.00007 0.07054 D59 3.13797 -0.00000 0.00014 -0.00030 -0.00016 3.13782 D60 -0.05362 0.00000 -0.00011 0.00012 0.00001 -0.05361 D61 0.05274 0.00000 -0.00005 -0.00013 -0.00018 0.05256 D62 -3.13886 0.00001 -0.00031 0.00029 -0.00001 -3.13887 D63 -3.10813 0.00000 -0.00001 0.00019 0.00018 -3.10795 D64 0.08465 0.00000 -0.00001 0.00018 0.00017 0.08482 D65 0.08421 -0.00000 0.00025 -0.00024 0.00001 0.08422 D66 -3.00620 -0.00000 0.00025 -0.00025 -0.00000 -3.00620 D67 -0.03637 -0.00000 -0.00010 0.00011 0.00001 -0.03636 D68 3.05150 -0.00000 -0.00010 0.00013 0.00002 3.05152 D69 3.06298 -0.00000 -0.00033 0.00025 -0.00008 3.06290 D70 -0.04071 0.00000 -0.00019 0.00014 -0.00006 -0.04077 D71 0.08004 0.00000 -0.00021 0.00011 -0.00010 0.07994 D72 -3.12160 0.00001 -0.00023 0.00039 0.00016 -3.12144 D73 -3.06692 0.00000 -0.00016 -0.00001 -0.00017 -3.06709 D74 0.01462 0.00001 -0.00018 0.00027 0.00008 0.01471 D75 0.00424 -0.00001 0.00023 -0.00054 -0.00032 0.00392 D76 3.13506 -0.00001 0.00017 -0.00034 -0.00017 3.13489 D77 -3.12933 -0.00000 0.00000 -0.00011 -0.00011 -3.12945 D78 0.00149 0.00000 -0.00005 0.00009 0.00003 0.00152 D79 -3.06934 -0.00001 -0.00062 -0.00033 -0.00095 -3.07030 D80 0.07224 -0.00001 -0.00063 -0.00028 -0.00091 0.07133 D81 0.08363 -0.00001 -0.00056 -0.00055 -0.00111 0.08252 D82 -3.05797 -0.00001 -0.00057 -0.00049 -0.00106 -3.05904 D83 -3.13873 0.00000 -0.00002 0.00003 0.00001 -3.13872 D84 0.00890 -0.00000 -0.00007 -0.00001 -0.00007 0.00882 D85 0.00287 -0.00000 -0.00001 -0.00002 -0.00004 0.00284 D86 -3.13269 -0.00000 -0.00006 -0.00006 -0.00012 -3.13280 D87 3.13899 -0.00000 0.00002 -0.00002 -0.00001 3.13899 D88 -0.00119 -0.00000 0.00002 -0.00004 -0.00001 -0.00120 D89 -0.00261 0.00000 0.00001 0.00003 0.00004 -0.00257 D90 3.14039 0.00000 0.00001 0.00002 0.00003 3.14042 D91 -0.00101 0.00000 0.00001 0.00002 0.00003 -0.00098 D92 -3.14073 -0.00000 -0.00001 -0.00001 -0.00002 -3.14075 D93 3.13468 0.00000 0.00006 0.00005 0.00011 3.13479 D94 -0.00503 0.00000 0.00003 0.00003 0.00006 -0.00497 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14108 -0.00000 -0.00003 -0.00006 -0.00009 3.14099 D97 3.13858 -0.00000 0.00002 0.00001 0.00002 3.13860 D98 -0.00239 -0.00000 -0.00000 -0.00004 -0.00004 -0.00242 D99 0.00140 0.00000 0.00001 0.00002 0.00003 0.00143 D100 -3.14102 0.00000 0.00002 -0.00001 0.00001 -3.14101 D101 -3.14082 0.00000 0.00002 0.00006 0.00009 -3.14073 D102 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001 D103 0.00049 -0.00000 -0.00001 -0.00003 -0.00003 0.00045 D104 3.14066 -0.00000 -0.00001 -0.00002 -0.00003 3.14063 D105 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14028 D106 -0.00010 0.00000 -0.00002 0.00002 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004578 0.000006 NO RMS Displacement 0.000769 0.000004 NO Predicted change in Energy=-1.357429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189172 5.358311 7.720333 2 9 0 -0.341683 7.427122 1.457434 3 9 0 2.953779 10.150430 4.815415 4 8 0 2.720314 5.926840 5.046707 5 1 0 1.775271 5.736506 4.977019 6 7 0 5.158347 6.081839 1.637462 7 7 0 4.909438 8.144518 2.529956 8 7 0 4.744325 7.194275 3.475301 9 7 0 1.878581 7.729030 8.746193 10 7 0 -0.095014 9.142745 15.947813 11 6 0 5.155891 7.427216 1.449718 12 6 0 4.891111 5.974614 2.925797 13 6 0 4.410078 7.545226 4.831683 14 6 0 2.908675 7.317878 5.134603 15 6 0 2.014017 8.097673 4.119967 16 6 0 1.195472 7.396459 3.229481 17 6 0 0.440135 8.112845 2.313692 18 6 0 0.426324 9.508395 2.298224 19 6 0 1.264012 10.204017 3.155371 20 6 0 2.048106 9.489452 4.021667 21 6 0 2.556310 7.843348 6.470163 22 6 0 2.198929 7.123028 7.592383 23 6 0 1.760925 5.505740 9.338927 24 6 0 1.639003 6.852389 9.725238 25 6 0 1.269893 7.321223 11.069208 26 6 0 1.095592 6.428987 12.135035 27 6 0 0.744315 6.893293 13.392426 28 6 0 0.563251 8.266828 13.599121 29 6 0 0.737662 9.168426 12.540213 30 6 0 1.088380 8.693798 11.287761 31 6 0 0.200081 8.749853 14.894757 32 1 0 5.347496 7.893206 0.492430 33 1 0 4.796475 5.062455 3.496841 34 1 0 1.168335 6.313781 3.191484 35 1 0 -0.285910 10.005304 1.638924 36 1 0 2.571938 8.921329 6.595586 37 1 0 1.607367 4.622977 9.945187 38 1 0 1.237376 5.362717 11.996970 39 1 0 0.611370 6.198608 14.214288 40 1 0 0.597147 10.231203 12.704137 41 1 0 1.224841 9.382656 10.461804 42 1 0 4.666711 8.592693 4.974304 43 1 0 4.991163 6.926767 5.519974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064638 0.000000 3 F 5.655756 5.436222 0.000000 4 O 2.784531 4.950712 4.236356 0.000000 5 H 2.800021 4.441526 4.571402 0.966534 0.000000 6 N 6.807409 5.665027 5.613639 4.194161 4.766246 7 N 6.488668 5.407332 3.615468 4.005546 4.648617 8 N 5.283925 5.476631 3.706860 2.858729 3.632565 9 N 2.601762 7.625400 4.740279 4.200309 4.264680 10 N 9.339747 14.593673 11.586235 11.709065 11.638675 11 C 7.238950 5.497579 4.857274 4.595813 5.170004 12 C 5.537859 5.625656 4.976078 3.035277 3.738002 13 C 4.249626 5.829129 2.984654 2.349619 3.199187 14 C 3.323189 4.909005 2.850836 1.406482 1.951966 15 C 4.527407 3.617740 2.362332 2.463781 2.523221 16 C 5.030829 2.346047 3.631967 2.790562 2.479012 17 C 6.314931 1.347083 4.090083 4.176986 3.810891 18 C 7.051957 2.372438 3.624429 5.063999 4.818999 19 C 6.721285 3.629379 2.369374 4.898184 4.851643 20 C 5.546743 4.066889 1.373744 3.767595 3.882233 21 C 2.805909 5.805089 2.866845 2.392932 2.697829 22 C 1.769377 6.647163 4.176902 2.860624 2.990328 23 C 1.680767 8.380370 6.592284 4.418247 4.368032 24 C 2.560195 8.521151 6.059049 4.890247 4.879483 25 C 3.989118 9.746517 7.067518 6.349688 6.315181 26 C 4.672457 10.820037 8.418957 7.289462 7.223482 27 C 6.051151 11.996183 9.436937 8.630737 8.556875 28 C 6.757458 12.204285 9.296024 9.125362 9.067093 29 C 6.313090 11.270542 8.096172 8.401869 8.369983 30 C 5.006371 10.014233 6.891498 7.019259 7.003061 31 C 8.181162 13.513134 10.542182 10.550121 10.484418 32 H 8.285125 5.789234 5.432600 5.613388 6.125658 33 H 4.972268 6.012611 5.569708 2.731244 3.431172 34 H 4.739779 2.554723 4.532641 2.449534 1.972246 35 H 8.043886 2.585164 4.539465 6.106081 5.797756 36 H 3.755885 6.092819 2.196702 3.374612 3.660265 37 H 2.414371 9.148988 7.660295 5.189779 5.094196 38 H 4.381274 10.855276 8.800168 7.129059 7.050444 39 H 6.735504 12.851260 10.461481 9.410953 9.321768 40 H 7.149680 11.628955 8.233600 9.037234 9.016576 41 H 4.963965 9.346485 5.954864 6.595632 6.609103 42 H 4.913258 6.229843 2.320760 3.301587 4.064263 43 H 3.892658 6.722636 3.878058 2.525983 3.471812 6 7 8 9 10 6 N 0.000000 7 N 2.261226 0.000000 8 N 2.187826 1.350519 0.000000 9 N 8.000260 6.928227 6.023350 0.000000 10 N 15.548411 14.355483 13.519589 7.599803 0.000000 11 C 1.358416 1.319914 2.080057 8.004398 15.514825 12 C 1.320121 2.205790 1.345761 6.784565 14.299349 13 C 3.592277 2.430321 1.440368 4.665367 12.100259 14 C 4.338066 3.386824 2.477533 3.778058 11.370040 15 C 4.484778 3.303603 2.947254 4.642866 12.059773 16 C 4.468460 3.852593 3.563098 5.568784 12.902358 17 C 5.181101 4.474645 4.551831 6.602538 13.683433 18 C 5.879621 4.691714 5.038433 6.844815 13.664435 19 C 5.870456 4.233417 4.612319 6.144961 12.908130 20 C 5.193251 3.495893 3.582729 5.044697 12.122134 21 C 5.764418 4.599255 3.765356 2.377540 9.926923 22 C 6.730774 5.832535 4.840917 1.342065 8.896890 23 C 8.437235 7.952256 6.792197 2.303952 7.768506 24 C 8.853906 8.008585 6.987247 1.335824 6.853684 25 C 10.276867 9.318956 8.351959 2.435818 5.383465 26 C 11.261684 10.475973 9.428144 3.713143 4.829006 27 C 12.582580 11.700730 10.697665 4.855152 3.506352 28 C 12.998860 11.892465 11.005611 5.056702 2.591698 29 C 12.163036 10.892996 10.105605 4.215228 3.507955 30 C 10.794222 9.570859 8.754943 2.831035 4.828878 31 C 14.403422 13.245104 12.388460 6.454788 1.162055 32 H 2.151262 2.099182 3.122474 8.954604 16.433233 33 H 2.151135 3.232141 2.132566 6.571181 13.985784 34 H 4.288237 4.217234 3.693714 5.776000 13.127187 35 H 6.710702 5.590000 6.047928 7.770438 14.336134 36 H 6.271779 4.753598 4.175902 2.554884 9.727580 37 H 9.151832 8.848196 7.636197 3.340465 7.704409 38 H 11.100025 10.528381 9.395325 4.071625 5.627880 39 H 13.374049 12.600935 11.549827 5.817910 3.488844 40 H 12.668586 11.245625 10.563779 4.854716 3.490739 41 H 10.209646 8.833088 8.123238 2.470865 5.647643 42 H 4.204832 2.496922 2.051489 4.769353 11.974743 43 H 3.976903 3.229521 2.076819 4.554149 11.811840 11 12 13 14 15 11 C 0.000000 12 C 2.087815 0.000000 13 C 3.465235 2.516071 0.000000 14 C 4.317443 3.257796 1.548438 0.000000 15 C 4.177453 3.769760 2.559853 1.561403 0.000000 16 C 4.342052 3.971349 3.594840 2.563343 1.398100 17 C 4.843025 4.975731 4.735285 3.831867 2.395823 18 C 5.236418 5.728506 5.112998 4.359527 2.798152 19 C 5.076081 5.576415 4.447126 3.866791 2.435085 20 C 4.530570 4.651633 3.164657 2.587458 1.395662 21 C 5.668850 4.637455 2.491977 1.477836 2.425321 22 C 6.824110 5.508513 3.562147 2.565616 3.611342 23 C 8.800993 7.151653 5.611841 4.719906 5.832642 24 C 9.010170 7.588089 5.666194 4.785674 5.754166 25 C 10.375298 9.013419 6.986963 6.156716 7.031966 26 C 11.474253 9.971082 8.097577 7.285839 8.238284 27 C 12.742659 11.295584 9.335371 8.547302 9.436163 28 C 13.015578 11.743273 9.601393 8.834568 9.591022 29 C 12.064478 10.949364 8.691539 7.936050 8.583480 30 C 10.720819 9.580039 7.350770 6.562620 7.251857 31 C 14.390222 13.151567 10.974546 10.229743 10.945858 32 H 1.081786 3.132181 4.452973 5.275284 4.930813 33 H 3.148330 1.080315 2.845216 3.366450 4.164481 34 H 4.491557 3.747624 3.836093 2.795121 2.181634 35 H 6.024577 6.686109 6.188538 5.444943 3.883851 36 H 5.948877 5.246813 2.895475 2.195204 2.668028 37 H 9.624384 7.866494 6.522472 5.665475 6.795003 38 H 11.439468 9.798488 8.134538 7.328572 8.374385 39 H 13.605013 12.074617 10.211602 9.432447 10.366734 40 H 12.462200 11.496634 9.150325 8.433770 8.958094 41 H 10.024699 9.046971 6.724592 5.956314 6.518656 42 H 3.744375 3.331828 1.087837 2.177508 2.830498 43 H 4.104214 2.765205 1.092655 2.153656 3.492053 16 17 18 19 20 16 C 0.000000 17 C 1.386511 0.000000 18 C 2.432921 1.395704 0.000000 19 C 2.809372 2.400041 1.385753 0.000000 20 C 2.394820 2.719889 2.366599 1.369626 0.000000 21 C 3.543107 4.671946 4.971348 4.269735 2.993837 22 C 4.485154 5.651343 6.071262 5.482120 4.286341 23 C 6.420272 7.608904 8.208161 7.781844 6.650240 24 C 6.533574 7.612953 7.980319 7.384930 6.296999 25 C 7.840442 8.830302 9.078849 8.422551 7.414491 26 C 8.958508 9.986180 10.329256 9.742360 8.723558 27 C 10.185390 11.149807 11.402684 10.771642 9.810761 28 C 10.425291 11.287151 11.369719 10.644984 9.768686 29 C 9.488898 10.285160 10.252358 9.456467 8.624729 30 C 8.162746 9.016188 9.050616 8.273293 7.372263 31 C 11.785633 12.599469 12.621379 11.876857 11.053791 32 H 4.997751 5.239030 5.485223 5.394993 5.088172 33 H 4.299567 5.448157 6.348329 6.247444 5.237105 34 H 1.083684 2.130123 3.399125 3.891579 3.398247 35 H 3.395649 2.136317 1.090354 2.177465 3.375084 36 H 3.943419 4.851067 4.838969 3.897568 2.687419 37 H 7.277539 8.472386 9.150859 8.795880 7.678862 38 H 9.000374 10.097756 10.578758 10.080316 9.016245 39 H 11.065352 12.054784 12.368570 11.780021 10.806636 40 H 9.907718 10.605350 10.432385 9.572063 8.834069 41 H 7.500156 8.283714 8.203504 7.352559 6.493422 42 H 4.065081 5.017276 5.097137 4.181297 2.927249 43 H 4.458053 5.692002 6.154854 5.497579 4.180175 21 22 23 24 25 21 C 0.000000 22 C 1.380565 0.000000 23 C 3.785083 2.420307 0.000000 24 C 3.524055 2.221674 1.406259 0.000000 25 C 4.804030 3.604262 2.555575 1.470477 0.000000 26 C 6.018711 4.725964 3.018819 2.506329 1.400876 27 C 7.218286 5.984077 4.403368 3.774971 2.420061 28 C 7.414422 6.329662 5.216060 4.262024 2.791768 29 C 6.473702 5.549773 4.970972 3.755067 2.420596 30 C 5.107576 4.166108 3.796575 2.476984 1.401668 31 C 8.794734 7.743812 6.620253 5.691643 4.221411 32 H 6.597462 7.804869 9.839919 10.004048 11.349989 33 H 4.646757 5.269409 6.598564 7.208774 8.653298 34 H 3.875021 4.591831 6.228576 6.572790 7.942531 35 H 6.007756 7.065805 9.150173 8.890142 9.927490 36 H 1.085366 2.089648 4.455324 3.865955 4.926354 37 H 4.831881 3.483661 1.081851 2.240459 2.942421 38 H 6.199896 4.839800 2.712886 2.746123 2.167382 39 H 8.152265 6.872010 5.056746 4.651347 3.403739 40 H 6.957198 6.193261 5.916842 4.623385 3.404932 41 H 4.480566 3.779992 4.071697 2.667642 2.149529 42 H 2.693122 3.886412 6.084637 5.896359 7.092451 43 H 2.769745 3.482810 5.199822 5.378359 6.693089 26 27 28 29 30 26 C 0.000000 27 C 1.385644 0.000000 28 C 2.409273 1.400751 0.000000 29 C 2.792277 2.429514 1.401636 0.000000 30 C 2.418118 2.791024 2.408413 1.384526 0.000000 31 C 3.715431 2.449491 1.429643 2.451137 3.715191 32 H 12.480901 13.733136 13.957577 12.962478 11.632721 33 H 9.496439 10.848713 11.412461 10.729191 9.361359 34 H 8.944589 10.226185 10.606575 9.784335 8.439228 35 H 11.174387 12.202081 12.115679 10.981173 9.834061 36 H 6.251149 7.324628 7.315238 6.226092 4.926380 37 H 2.884271 4.216948 5.264890 5.305813 4.317804 38 H 1.084480 2.129101 3.384552 3.876628 3.408999 39 H 2.147286 1.084306 2.158305 3.411494 3.875316 40 H 3.876747 3.411310 2.158915 1.084486 2.147335 41 H 3.397141 3.875097 3.394928 2.145466 1.084137 42 H 8.289185 9.441288 9.556779 8.544698 7.257713 43 H 7.693002 8.944961 9.309929 8.508881 7.184808 31 32 33 34 35 31 C 0.000000 32 H 15.318511 0.000000 33 H 12.831066 4.164524 0.000000 34 H 11.993272 5.219661 3.849994 0.000000 35 H 13.324018 6.124596 7.329000 4.260588 0.000000 36 H 8.633154 6.783014 5.426020 4.511909 5.823297 37 H 6.596197 10.678838 7.207269 6.975964 10.077100 38 H 4.576663 12.476013 9.220062 8.856968 11.452647 39 H 2.672275 14.614785 11.561558 11.037468 13.169503 40 H 2.674112 13.310066 11.363301 10.303544 11.102691 41 H 4.593653 10.890508 8.940437 7.891688 8.972918 42 H 10.880757 4.586933 3.829141 4.539881 6.135852 43 H 10.684786 5.131977 2.758012 4.517923 7.237916 36 37 38 39 40 36 H 0.000000 37 H 5.534082 0.000000 38 H 6.604523 2.212221 0.000000 39 H 8.324762 4.658309 2.450938 0.000000 40 H 6.552096 6.331236 4.961062 4.306109 0.000000 41 H 4.120089 4.802891 4.303115 4.959400 2.478324 42 H 2.669200 7.058889 8.456413 10.370860 8.887991 43 H 3.314795 6.028269 7.647786 9.762371 9.046483 41 42 43 41 H 0.000000 42 H 6.525577 0.000000 43 H 6.681186 1.782788 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170061 0.0584884 0.0553504 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 2805.5547331882 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000699 -0.000504 0.000351 Rot= 1.000000 0.000009 -0.000004 -0.000028 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2276 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2293 72. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10303563 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0070 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 0.000017337 0.000012099 -0.000017790 2 9 -0.000007889 0.000006580 0.000002407 3 9 -0.000003363 -0.000011254 -0.000002413 4 8 0.000028816 0.000037775 -0.000003763 5 1 -0.000024945 -0.000005283 0.000004775 6 7 -0.000015761 -0.000000019 -0.000005678 7 7 -0.000016719 0.000022248 0.000017148 8 7 0.000003111 0.000014155 -0.000021640 9 7 -0.000012377 0.000001920 0.000018362 10 7 -0.000007036 -0.000005847 -0.000019115 11 6 0.000010170 -0.000037802 0.000028643 12 6 0.000009794 0.000000893 -0.000007569 13 6 0.000002074 0.000018905 -0.000008220 14 6 0.000009961 -0.000087316 0.000018222 15 6 -0.000014129 0.000064192 0.000000298 16 6 -0.000013352 -0.000026816 -0.000001358 17 6 0.000017458 0.000012522 0.000012544 18 6 -0.000005823 -0.000017480 -0.000007184 19 6 -0.000017746 0.000005948 -0.000026520 20 6 0.000020137 -0.000021570 0.000036452 21 6 0.000003762 0.000022429 -0.000018485 22 6 -0.000008678 -0.000020685 -0.000010194 23 6 -0.000009940 -0.000013489 0.000025304 24 6 0.000005707 0.000015107 -0.000016553 25 6 0.000008133 -0.000004466 -0.000003995 26 6 -0.000008051 0.000011397 0.000013430 27 6 0.000005719 -0.000001009 -0.000020152 28 6 -0.000009878 0.000003149 -0.000007894 29 6 0.000002482 -0.000016286 -0.000002442 30 6 0.000006724 0.000009250 0.000006392 31 6 0.000024433 0.000010141 0.000033320 32 1 -0.000003070 0.000000034 0.000000877 33 1 -0.000001859 -0.000008011 -0.000009055 34 1 -0.000004374 0.000000666 -0.000016255 35 1 0.000000279 0.000008497 0.000001727 36 1 0.000006226 0.000002569 0.000003369 37 1 0.000003447 -0.000001637 -0.000000042 38 1 -0.000001589 -0.000004325 -0.000001138 39 1 0.000000912 -0.000001990 0.000005338 40 1 0.000001230 0.000004671 0.000002930 41 1 0.000002212 -0.000000372 -0.000000254 42 1 -0.000005207 0.000007493 -0.000001520 43 1 0.000001663 -0.000006984 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087316 RMS 0.000016354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032905 RMS 0.000008612 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.07D-07 DEPred=-1.36D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 3.03D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00251 0.00860 0.01168 0.01197 Eigenvalues --- 0.01313 0.01479 0.01572 0.01723 0.01793 Eigenvalues --- 0.01799 0.01838 0.02029 0.02051 0.02074 Eigenvalues --- 0.02078 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02240 Eigenvalues --- 0.02245 0.02290 0.02334 0.02357 0.02397 Eigenvalues --- 0.02489 0.02515 0.02545 0.03476 0.04518 Eigenvalues --- 0.05504 0.05783 0.06548 0.07066 0.07541 Eigenvalues --- 0.07963 0.08499 0.09391 0.11740 0.12891 Eigenvalues --- 0.15727 0.15904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16047 0.16198 Eigenvalues --- 0.16286 0.17737 0.20385 0.22041 0.22173 Eigenvalues --- 0.22978 0.23108 0.23572 0.23663 0.23709 Eigenvalues --- 0.23865 0.24065 0.24407 0.24891 0.24981 Eigenvalues --- 0.25026 0.25139 0.25242 0.25829 0.25867 Eigenvalues --- 0.27401 0.28059 0.31495 0.33067 0.34351 Eigenvalues --- 0.34489 0.34933 0.35059 0.35147 0.35313 Eigenvalues --- 0.35370 0.35433 0.35443 0.35522 0.35702 Eigenvalues --- 0.35794 0.35877 0.36262 0.36556 0.38530 Eigenvalues --- 0.39941 0.41064 0.41739 0.42247 0.42470 Eigenvalues --- 0.43553 0.44493 0.44550 0.45562 0.45775 Eigenvalues --- 0.46677 0.46775 0.46972 0.47213 0.48471 Eigenvalues --- 0.49233 0.49835 0.51733 0.52347 0.52415 Eigenvalues --- 0.53934 0.54079 0.54590 0.55803 0.57291 Eigenvalues --- 0.60512 0.67475 1.26919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.45540380D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38684 -0.08645 -0.14208 -0.15429 -0.02559 RFO-DIIS coefs: 0.02363 0.00040 -0.00310 0.00063 Iteration 1 RMS(Cart)= 0.00121751 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34364 -0.00001 -0.00005 -0.00001 -0.00006 3.34358 R2 3.17619 0.00002 -0.00009 0.00008 -0.00002 3.17617 R3 2.54562 -0.00000 0.00002 -0.00001 0.00001 2.54563 R4 2.59600 -0.00001 -0.00001 -0.00002 -0.00003 2.59597 R5 1.82649 0.00002 -0.00002 0.00004 0.00002 1.82650 R6 2.65787 -0.00003 0.00003 -0.00006 -0.00003 2.65784 R7 2.56703 -0.00001 0.00001 -0.00002 -0.00001 2.56702 R8 2.49467 -0.00002 0.00007 -0.00005 0.00002 2.49468 R9 2.55211 -0.00002 0.00004 -0.00005 -0.00001 2.55211 R10 2.49428 0.00001 -0.00000 0.00001 0.00000 2.49428 R11 2.54312 0.00001 -0.00005 0.00004 -0.00001 2.54311 R12 2.72190 -0.00001 0.00004 -0.00003 0.00000 2.72191 R13 2.53614 0.00001 0.00002 0.00000 0.00002 2.53615 R14 2.52434 -0.00001 -0.00001 -0.00002 -0.00002 2.52432 R15 2.19597 -0.00002 0.00000 -0.00001 -0.00001 2.19596 R16 2.04428 -0.00000 0.00001 -0.00001 0.00000 2.04428 R17 2.04150 0.00000 0.00001 0.00000 0.00001 2.04151 R18 2.92612 -0.00000 0.00001 -0.00001 -0.00000 2.92612 R19 2.05571 0.00001 0.00001 0.00001 0.00002 2.05573 R20 2.06482 0.00000 0.00001 0.00000 0.00001 2.06483 R21 2.95062 0.00002 -0.00016 0.00015 -0.00001 2.95061 R22 2.79271 -0.00001 -0.00002 -0.00000 -0.00002 2.79269 R23 2.64203 0.00003 -0.00001 0.00005 0.00004 2.64206 R24 2.63742 -0.00003 0.00003 -0.00003 -0.00000 2.63742 R25 2.62013 -0.00000 0.00001 -0.00001 0.00001 2.62014 R26 2.04787 0.00000 0.00001 -0.00000 0.00001 2.04788 R27 2.63750 -0.00001 -0.00004 -0.00000 -0.00004 2.63746 R28 2.61869 -0.00001 0.00005 -0.00003 0.00002 2.61871 R29 2.06047 0.00000 0.00001 0.00000 0.00001 2.06048 R30 2.58822 0.00003 0.00002 0.00003 0.00005 2.58827 R31 2.60889 0.00000 -0.00002 0.00002 -0.00001 2.60888 R32 2.05104 0.00000 0.00001 0.00000 0.00001 2.05106 R33 2.65744 0.00001 0.00005 0.00000 0.00005 2.65750 R34 2.04440 0.00000 0.00001 -0.00000 0.00001 2.04441 R35 2.77880 0.00000 -0.00003 0.00001 -0.00002 2.77878 R36 2.64727 0.00000 -0.00001 0.00001 -0.00001 2.64727 R37 2.64877 0.00000 -0.00003 0.00002 -0.00000 2.64877 R38 2.61849 -0.00001 0.00003 -0.00003 -0.00001 2.61848 R39 2.04937 0.00000 -0.00001 0.00001 0.00000 2.04937 R40 2.64704 -0.00000 -0.00002 0.00001 -0.00001 2.64703 R41 2.04904 0.00001 -0.00000 0.00001 0.00001 2.04905 R42 2.64871 -0.00001 -0.00000 -0.00001 -0.00001 2.64870 R43 2.70163 0.00001 0.00001 0.00001 0.00003 2.70166 R44 2.61638 -0.00000 0.00002 -0.00002 0.00001 2.61638 R45 2.04938 0.00000 -0.00001 0.00001 0.00001 2.04939 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A1 1.55435 0.00000 -0.00000 0.00000 -0.00000 1.55435 A2 1.90733 0.00000 -0.00004 0.00003 -0.00001 1.90732 A3 1.78745 -0.00001 0.00008 -0.00008 -0.00001 1.78744 A4 1.78578 -0.00002 0.00011 -0.00013 -0.00002 1.78576 A5 1.91615 0.00001 -0.00005 0.00007 0.00003 1.91617 A6 2.11309 -0.00001 0.00007 -0.00007 0.00000 2.11309 A7 2.25318 -0.00000 -0.00003 -0.00000 -0.00003 2.25315 A8 1.95691 0.00000 -0.00001 -0.00001 -0.00001 1.95689 A9 2.01026 0.00003 -0.00012 0.00014 0.00002 2.01028 A10 2.15149 -0.00001 0.00004 -0.00006 -0.00001 2.15148 A11 2.12140 -0.00001 0.00008 -0.00009 -0.00000 2.12140 A12 1.92512 -0.00000 -0.00002 0.00000 -0.00002 1.92511 A13 2.21702 -0.00001 0.00006 -0.00007 -0.00001 2.21701 A14 2.14104 0.00001 -0.00004 0.00007 0.00003 2.14107 A15 1.95353 -0.00000 -0.00001 -0.00003 -0.00004 1.95349 A16 1.87898 0.00000 -0.00005 0.00005 0.00000 1.87898 A17 1.90909 -0.00000 0.00002 -0.00005 -0.00003 1.90906 A18 1.92247 -0.00000 0.00004 -0.00003 0.00001 1.92249 A19 1.88527 0.00000 0.00003 0.00000 0.00004 1.88531 A20 1.91449 0.00000 -0.00004 0.00005 0.00001 1.91450 A21 1.83676 0.00000 0.00000 0.00006 0.00006 1.83683 A22 1.95691 0.00001 -0.00000 0.00008 0.00008 1.95699 A23 1.95650 0.00001 -0.00009 0.00016 0.00006 1.95656 A24 1.93385 -0.00000 0.00002 -0.00008 -0.00006 1.93379 A25 1.93454 0.00000 -0.00002 -0.00004 -0.00007 1.93448 A26 1.84738 -0.00002 0.00009 -0.00018 -0.00008 1.84729 A27 2.09309 0.00002 0.00005 0.00002 0.00008 2.09317 A28 2.12917 -0.00003 0.00001 -0.00007 -0.00006 2.12910 A29 2.05962 0.00001 -0.00006 0.00004 -0.00002 2.05961 A30 2.07202 -0.00001 0.00003 -0.00005 -0.00002 2.07200 A31 2.13895 0.00002 0.00003 0.00008 0.00012 2.13906 A32 2.07077 -0.00001 -0.00006 -0.00004 -0.00010 2.07067 A33 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 A34 2.09001 -0.00001 0.00004 -0.00005 -0.00002 2.09000 A35 2.12861 0.00001 -0.00002 0.00005 0.00003 2.12864 A36 2.08184 -0.00000 0.00005 -0.00003 0.00002 2.08186 A37 2.05878 0.00001 -0.00006 0.00007 0.00001 2.05879 A38 2.14136 -0.00001 0.00001 -0.00004 -0.00003 2.14134 A39 2.06622 0.00000 -0.00009 0.00005 -0.00004 2.06618 A40 2.04341 -0.00001 -0.00005 0.00001 -0.00004 2.04337 A41 2.08502 0.00001 -0.00001 0.00002 0.00001 2.08503 A42 2.15416 -0.00000 0.00007 -0.00004 0.00003 2.15419 A43 2.22789 0.00000 -0.00002 0.00004 0.00002 2.22791 A44 2.04221 0.00000 0.00004 -0.00001 0.00003 2.04224 A45 2.01308 -0.00000 -0.00001 -0.00003 -0.00005 2.01303 A46 1.96803 0.00000 0.00002 0.00001 0.00003 1.96806 A47 2.19025 0.00000 0.00000 0.00003 0.00004 2.19029 A48 2.12356 -0.00001 -0.00001 -0.00004 -0.00006 2.12350 A49 1.95049 -0.00001 0.00004 -0.00004 -0.00000 1.95049 A50 2.09931 0.00000 -0.00006 0.00002 -0.00004 2.09928 A51 2.23336 0.00001 0.00002 0.00002 0.00004 2.23340 A52 1.99495 0.00001 -0.00005 0.00004 -0.00001 1.99494 A53 2.10093 -0.00001 -0.00001 -0.00003 -0.00004 2.10089 A54 2.18726 0.00000 0.00006 -0.00001 0.00005 2.18731 A55 2.12179 0.00000 0.00000 0.00000 0.00000 2.12180 A56 2.07971 0.00000 -0.00001 0.00001 0.00001 2.07971 A57 2.08168 -0.00001 0.00000 -0.00001 -0.00001 2.08167 A58 2.10427 0.00000 -0.00001 0.00001 0.00000 2.10428 A59 2.10958 -0.00000 0.00002 -0.00001 0.00001 2.10959 A60 2.06932 -0.00000 -0.00001 -0.00000 -0.00002 2.06930 A61 2.08891 0.00000 0.00000 0.00001 0.00001 2.08892 A62 2.09926 -0.00000 -0.00001 0.00000 -0.00001 2.09926 A63 2.09501 -0.00000 0.00001 -0.00001 -0.00000 2.09501 A64 2.09808 -0.00000 0.00000 -0.00001 -0.00001 2.09807 A65 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 A66 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A67 2.08797 0.00000 -0.00001 0.00001 0.00000 2.08797 A68 2.09446 -0.00000 0.00001 -0.00001 -0.00001 2.09445 A69 2.10076 -0.00000 0.00000 -0.00000 0.00000 2.10076 A70 2.10545 -0.00000 0.00001 -0.00001 0.00000 2.10545 A71 2.07958 -0.00000 0.00001 -0.00000 0.00001 2.07960 A72 2.09815 0.00000 -0.00002 0.00001 -0.00001 2.09813 A73 3.14184 0.00000 -0.00001 0.00004 0.00002 3.14186 A74 3.14170 -0.00003 0.00025 -0.00053 -0.00028 3.14142 D1 -0.00647 0.00001 0.00005 0.00007 0.00012 -0.00635 D2 3.07994 0.00000 0.00022 0.00004 0.00026 3.08021 D3 0.00142 -0.00000 -0.00001 -0.00006 -0.00006 0.00136 D4 3.13551 0.00000 0.00004 0.00002 0.00006 3.13557 D5 -2.86490 -0.00000 0.00101 -0.00040 0.00061 -2.86429 D6 -0.76117 -0.00000 0.00103 -0.00041 0.00062 -0.76055 D7 1.31393 -0.00001 0.00109 -0.00047 0.00062 1.31455 D8 0.00225 -0.00001 -0.00001 -0.00013 -0.00014 0.00211 D9 3.13612 0.00000 -0.00002 -0.00000 -0.00003 3.13609 D10 -0.00511 0.00001 -0.00001 0.00011 0.00010 -0.00501 D11 3.13807 0.00000 0.00002 -0.00001 0.00001 3.13808 D12 -0.00462 -0.00000 -0.00003 -0.00002 -0.00005 -0.00466 D13 -3.10794 -0.00000 0.00008 -0.00004 0.00004 -3.10790 D14 0.00145 0.00001 0.00003 0.00009 0.00012 0.00156 D15 -3.13256 -0.00000 0.00004 -0.00003 0.00001 -3.13256 D16 0.00646 -0.00000 0.00002 -0.00006 -0.00004 0.00642 D17 -3.13664 0.00000 -0.00000 0.00006 0.00005 -3.13659 D18 3.10581 -0.00000 -0.00009 -0.00004 -0.00013 3.10568 D19 -0.03729 0.00000 -0.00012 0.00008 -0.00004 -0.03733 D20 1.78133 -0.00000 0.00002 0.00004 0.00006 1.78139 D21 -0.33380 0.00000 0.00000 0.00006 0.00007 -0.33374 D22 -2.41309 -0.00000 0.00007 -0.00000 0.00007 -2.41303 D23 -1.31386 -0.00000 0.00015 0.00002 0.00016 -1.31370 D24 2.85419 0.00000 0.00013 0.00004 0.00017 2.85436 D25 0.77490 -0.00000 0.00019 -0.00003 0.00017 0.77507 D26 0.00989 -0.00000 -0.00008 -0.00006 -0.00014 0.00975 D27 -3.07891 -0.00000 -0.00024 -0.00004 -0.00028 -3.07919 D28 -0.00894 0.00000 0.00007 0.00002 0.00009 -0.00884 D29 -3.14048 0.00000 0.00001 0.00004 0.00005 -3.14043 D30 1.14841 -0.00000 0.00006 -0.00011 -0.00006 1.14835 D31 -0.97043 -0.00001 0.00005 -0.00021 -0.00016 -0.97059 D32 -3.01605 0.00001 -0.00007 0.00009 0.00002 -3.01603 D33 -3.04497 -0.00000 0.00002 -0.00009 -0.00007 -3.04503 D34 1.11938 -0.00001 0.00001 -0.00018 -0.00017 1.11921 D35 -0.92624 0.00001 -0.00010 0.00011 0.00001 -0.92623 D36 -0.95427 0.00000 0.00002 -0.00004 -0.00002 -0.95429 D37 -3.07311 -0.00001 0.00001 -0.00013 -0.00013 -3.07324 D38 1.16446 0.00001 -0.00011 0.00016 0.00006 1.16451 D39 -0.04321 -0.00000 0.00034 -0.00027 0.00007 -0.04314 D40 -3.12885 -0.00000 0.00016 -0.00006 0.00011 -3.12875 D41 2.00327 0.00000 0.00036 -0.00019 0.00016 2.00343 D42 -1.08238 0.00000 0.00018 0.00002 0.00020 -1.08218 D43 -2.18153 -0.00001 0.00040 -0.00040 -0.00000 -2.18153 D44 1.01602 -0.00001 0.00022 -0.00018 0.00003 1.01605 D45 0.10337 -0.00000 -0.00033 -0.00009 -0.00042 0.10294 D46 -3.03271 -0.00000 -0.00029 0.00001 -0.00028 -3.03299 D47 -1.94331 -0.00001 -0.00026 -0.00024 -0.00050 -1.94381 D48 1.20380 -0.00001 -0.00022 -0.00014 -0.00036 1.20345 D49 2.24194 0.00000 -0.00033 -0.00001 -0.00034 2.24160 D50 -0.89413 0.00001 -0.00029 0.00009 -0.00020 -0.89433 D51 -3.10990 0.00000 -0.00023 0.00019 -0.00004 -3.10994 D52 -0.02696 -0.00000 -0.00010 0.00003 -0.00007 -0.02703 D53 -0.02205 0.00000 -0.00006 -0.00002 -0.00008 -0.02213 D54 3.06089 -0.00000 0.00007 -0.00018 -0.00011 3.06078 D55 0.05270 -0.00000 0.00014 0.00001 0.00015 0.05285 D56 -3.12597 -0.00000 0.00042 -0.00036 0.00005 -3.12592 D57 -3.03397 0.00000 -0.00004 0.00022 0.00018 -3.03379 D58 0.07054 -0.00000 0.00024 -0.00015 0.00009 0.07063 D59 3.13782 0.00000 -0.00021 0.00014 -0.00007 3.13775 D60 -0.05361 0.00000 -0.00009 0.00012 0.00003 -0.05358 D61 0.05256 0.00001 -0.00034 0.00029 -0.00005 0.05251 D62 -3.13887 0.00000 -0.00022 0.00027 0.00005 -3.13882 D63 -3.10795 -0.00000 0.00020 -0.00007 0.00013 -3.10782 D64 0.08482 -0.00000 0.00020 -0.00009 0.00011 0.08493 D65 0.08422 -0.00000 0.00008 -0.00005 0.00003 0.08425 D66 -3.00620 -0.00000 0.00008 -0.00007 0.00001 -3.00619 D67 -0.03636 -0.00000 0.00009 -0.00011 -0.00002 -0.03638 D68 3.05152 -0.00000 0.00008 -0.00009 -0.00000 3.05152 D69 3.06290 -0.00000 0.00003 -0.00016 -0.00013 3.06277 D70 -0.04077 0.00000 -0.00025 0.00022 -0.00003 -0.04080 D71 0.07994 0.00001 -0.00026 0.00035 0.00009 0.08004 D72 -3.12144 0.00001 -0.00007 0.00033 0.00026 -3.12119 D73 -3.06709 0.00001 -0.00030 0.00025 -0.00005 -3.06714 D74 0.01471 0.00000 -0.00011 0.00023 0.00011 0.01482 D75 0.00392 0.00000 -0.00004 0.00003 -0.00000 0.00392 D76 3.13489 0.00000 0.00003 0.00001 0.00004 3.13493 D77 -3.12945 -0.00000 -0.00009 -0.00005 -0.00014 -3.12959 D78 0.00152 -0.00000 -0.00003 -0.00007 -0.00010 0.00142 D79 -3.07030 -0.00001 -0.00109 -0.00048 -0.00157 -3.07187 D80 0.07133 -0.00001 -0.00107 -0.00042 -0.00149 0.06984 D81 0.08252 -0.00001 -0.00116 -0.00046 -0.00162 0.08090 D82 -3.05904 -0.00001 -0.00114 -0.00040 -0.00154 -3.06058 D83 -3.13872 0.00000 -0.00001 0.00004 0.00003 -3.13869 D84 0.00882 -0.00000 -0.00009 -0.00000 -0.00010 0.00873 D85 0.00284 -0.00000 -0.00003 -0.00002 -0.00005 0.00278 D86 -3.13280 -0.00000 -0.00011 -0.00006 -0.00018 -3.13298 D87 3.13899 -0.00000 0.00000 -0.00003 -0.00003 3.13896 D88 -0.00120 -0.00000 0.00000 -0.00004 -0.00004 -0.00124 D89 -0.00257 0.00000 0.00002 0.00003 0.00005 -0.00252 D90 3.14042 0.00000 0.00002 0.00002 0.00004 3.14046 D91 -0.00098 -0.00000 0.00002 0.00000 0.00002 -0.00096 D92 -3.14075 0.00000 -0.00002 0.00000 -0.00001 -3.14076 D93 3.13479 0.00000 0.00010 0.00004 0.00014 3.13493 D94 -0.00497 0.00000 0.00007 0.00004 0.00011 -0.00487 D95 -0.00117 0.00000 -0.00000 0.00002 0.00002 -0.00116 D96 3.14099 0.00000 -0.00002 0.00001 -0.00001 3.14098 D97 3.13860 0.00000 0.00003 0.00002 0.00005 3.13865 D98 -0.00242 0.00000 0.00001 0.00002 0.00003 -0.00240 D99 0.00143 -0.00000 -0.00001 -0.00001 -0.00002 0.00142 D100 -3.14101 -0.00000 0.00001 -0.00001 -0.00001 -3.14102 D101 -3.14073 -0.00000 0.00002 -0.00001 0.00001 -3.14072 D102 0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00003 D103 0.00045 0.00000 -0.00000 -0.00001 -0.00001 0.00044 D104 3.14063 0.00000 -0.00001 0.00000 -0.00000 3.14063 D105 -3.14028 -0.00000 -0.00002 -0.00001 -0.00003 -3.14031 D106 -0.00010 -0.00000 -0.00002 0.00000 -0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007291 0.000006 NO RMS Displacement 0.001218 0.000004 NO Predicted change in Energy=-6.843859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189898 5.358117 7.720517 2 9 0 -0.342229 7.426490 1.458304 3 9 0 2.953761 10.150106 4.815444 4 8 0 2.721273 5.926602 5.046816 5 1 0 1.776306 5.735971 4.976789 6 7 0 5.158220 6.082389 1.637050 7 7 0 4.909017 8.145042 2.529549 8 7 0 4.744461 7.194778 3.474967 9 7 0 1.879163 7.728875 8.746251 10 7 0 -0.096009 9.143192 15.947272 11 6 0 5.155419 7.427757 1.449286 12 6 0 4.891436 5.975136 2.925486 13 6 0 4.410407 7.545660 4.831417 14 6 0 2.909166 7.317692 5.134666 15 6 0 2.014044 8.097281 4.120293 16 6 0 1.195386 7.395964 3.229959 17 6 0 0.439629 8.112298 2.314469 18 6 0 0.425516 9.507825 2.299118 19 6 0 1.263337 10.203580 3.156040 20 6 0 2.047851 9.489069 4.022043 21 6 0 2.556955 7.843122 6.470270 22 6 0 2.199638 7.122800 7.592504 23 6 0 1.761294 5.505596 9.339004 24 6 0 1.639330 6.852285 9.725262 25 6 0 1.269989 7.321230 11.069119 26 6 0 1.093587 6.428912 12.134527 27 6 0 0.742099 6.893330 13.391815 28 6 0 0.562913 8.267056 13.598835 29 6 0 0.739392 9.168731 12.540343 30 6 0 1.090306 8.693995 11.287983 31 6 0 0.199519 8.750205 14.894378 32 1 0 5.346631 7.893759 0.491922 33 1 0 4.797188 5.062959 3.496572 34 1 0 1.168416 6.313283 3.191749 35 1 0 -0.287031 10.004651 1.640083 36 1 0 2.572510 8.921107 6.595725 37 1 0 1.607690 4.622825 9.945248 38 1 0 1.233763 5.362461 11.996203 39 1 0 0.607512 6.198566 14.213349 40 1 0 0.600320 10.231663 12.704515 41 1 0 1.228351 9.382930 10.462353 42 1 0 4.666643 8.593251 4.973926 43 1 0 4.991937 6.927460 5.519573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064358 0.000000 3 F 5.655625 5.436178 0.000000 4 O 2.784638 4.950973 4.236221 0.000000 5 H 2.800335 4.441372 4.571326 0.966544 0.000000 6 N 6.807649 5.665112 5.613212 4.193982 4.765627 7 N 6.488968 5.407354 3.615056 4.005537 4.648277 8 N 5.284299 5.476773 3.706407 2.858718 3.632290 9 N 2.601765 7.624972 4.740080 4.200376 4.265102 10 N 9.339788 14.592391 11.585877 11.709118 11.638995 11 C 7.239203 5.497656 4.856903 4.595732 5.169509 12 C 5.538171 5.625860 4.975631 3.035128 3.737523 13 C 4.250048 5.829207 2.984160 2.349664 3.199156 14 C 3.323238 4.909078 2.850694 1.406468 1.951958 15 C 4.527202 3.617758 2.362286 2.463831 2.523072 16 C 5.030604 2.346051 3.631934 2.790757 2.478802 17 C 6.314610 1.347091 4.090037 4.177187 3.810720 18 C 7.051573 2.372416 3.624424 5.064139 4.818863 19 C 6.720973 3.629377 2.369392 4.898281 4.851577 20 C 5.546499 4.066875 1.373728 3.767602 3.882142 21 C 2.805904 5.805055 2.866720 2.392962 2.698144 22 C 1.769347 6.646934 4.176763 2.860685 2.990731 23 C 1.680759 8.379742 6.592119 4.418335 4.368319 24 C 2.560208 8.520498 6.058849 4.890332 4.879848 25 C 3.989133 9.745670 7.067253 6.349751 6.315527 26 C 4.672471 10.818432 8.418819 7.289535 7.223537 27 C 6.051167 11.994529 9.436746 8.630799 8.556970 28 C 6.757487 12.203210 9.295697 9.125419 9.067436 29 C 6.313119 11.270178 8.095714 8.401917 8.370567 30 C 5.006396 10.014056 6.891043 7.019308 7.003690 31 C 8.181207 13.511987 10.541844 10.550187 10.484771 32 H 8.285350 5.789246 5.432290 5.613311 6.125137 33 H 4.972604 6.012856 5.569266 2.731036 3.430702 34 H 4.739779 2.554626 4.532666 2.449931 1.972102 35 H 8.043453 2.585150 4.539472 6.106243 5.797637 36 H 3.755855 6.092839 2.196632 3.374657 3.660600 37 H 2.414342 9.148276 7.660133 5.189850 5.094420 38 H 4.381290 10.853170 8.800184 7.129160 7.050251 39 H 6.735515 12.849163 10.461365 9.411018 9.321701 40 H 7.149716 11.629044 8.233029 9.037275 9.017314 41 H 4.964006 9.347046 5.954256 6.595685 6.609991 42 H 4.913667 6.229746 2.320104 3.301635 4.064248 43 H 3.893381 6.722817 3.877551 2.526090 3.471965 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 2.187817 1.350516 0.000000 9 N 8.000242 6.928246 6.023423 0.000000 10 N 15.548565 14.355551 13.519795 7.599756 0.000000 11 C 1.358410 1.319916 2.080035 8.004388 15.514889 12 C 1.320130 2.205803 1.345756 6.784593 14.299583 13 C 3.592265 2.430322 1.440370 4.665479 12.100501 14 C 4.337918 3.386819 2.477502 3.778032 11.369959 15 C 4.484654 3.303576 2.947224 4.642565 12.059174 16 C 4.468432 3.852629 3.563206 5.568470 12.901571 17 C 5.181170 4.474681 4.551942 6.602052 13.682213 18 C 5.879663 4.691702 5.038461 6.844215 13.662981 19 C 5.870405 4.233327 4.612248 6.144418 12.906892 20 C 5.193077 3.495743 3.582564 5.044292 12.121338 21 C 5.764267 4.599199 3.765285 2.377508 9.926830 22 C 6.730757 5.832600 4.841014 1.342075 8.896860 23 C 8.437529 7.952578 6.792610 2.303957 7.768583 24 C 8.854067 8.008767 6.987512 1.335811 6.853689 25 C 10.277013 9.319090 8.352191 2.435771 5.383481 26 C 11.262253 10.476555 9.428861 3.713146 4.829024 27 C 12.583094 11.701231 10.698301 4.855133 3.506374 28 C 12.998997 11.892543 11.005809 5.056651 2.591707 29 C 12.162786 10.892645 10.105351 4.215139 3.507949 30 C 10.793930 9.570479 8.754640 2.830928 4.828881 31 C 14.403565 13.245172 12.388656 6.454748 1.162050 32 H 2.151250 2.099184 3.122457 8.954578 16.433235 33 H 2.151141 3.232162 2.132581 6.571234 13.986121 34 H 4.288232 4.217339 3.693960 5.775947 13.126710 35 H 6.710804 5.590010 6.047982 7.769761 14.334373 36 H 6.271577 4.753455 4.175730 2.554781 9.727370 37 H 9.152199 8.848580 7.636676 3.340485 7.704582 38 H 11.100978 10.529377 9.396481 4.071688 5.627891 39 H 13.374817 12.601701 11.550741 5.817912 3.488875 40 H 12.668059 11.244945 10.563197 4.854610 3.490718 41 H 10.208987 8.832273 8.122475 2.470720 5.647631 42 H 4.204856 2.496921 2.051502 4.769447 11.974957 43 H 3.976906 3.229492 2.076804 4.554457 11.812432 11 12 13 14 15 11 C 0.000000 12 C 2.087812 0.000000 13 C 3.465220 2.516050 0.000000 14 C 4.317382 3.257657 1.548436 0.000000 15 C 4.177412 3.769674 2.559793 1.561395 0.000000 16 C 4.342081 3.971428 3.594918 2.563411 1.398120 17 C 4.843121 4.975881 4.735313 3.831908 2.395832 18 C 5.236496 5.728584 5.112924 4.359533 2.798166 19 C 5.076072 5.576379 4.446963 3.866790 2.435127 20 C 4.530460 4.651466 3.164427 2.587406 1.395661 21 C 5.668759 4.637313 2.491909 1.477825 2.425231 22 C 6.824131 5.508536 3.562291 2.565615 3.611137 23 C 8.801274 7.152025 5.612308 4.719932 5.832294 24 C 9.010317 7.588316 5.666512 4.785672 5.753790 25 C 10.375408 9.013634 6.987240 6.156675 7.031505 26 C 11.474779 9.971761 8.098386 7.285899 8.237636 27 C 12.743116 11.296199 9.336083 8.547325 9.435490 28 C 13.015647 11.743483 9.601627 8.834498 9.590483 29 C 12.064155 10.949155 8.691275 7.935888 8.583123 30 C 10.720469 9.579778 7.350442 6.562452 7.251562 31 C 14.390285 13.151785 10.974775 10.229675 10.945306 32 H 1.081788 3.132179 4.452965 5.275240 4.930783 33 H 3.148330 1.080319 2.845209 3.366274 4.164376 34 H 4.491595 3.747814 3.836375 2.795349 2.181727 35 H 6.024703 6.686237 6.188471 5.444955 3.883870 36 H 5.948727 5.246601 2.895256 2.195216 2.668022 37 H 9.624728 7.866943 6.522995 5.665497 6.794636 38 H 11.440380 9.799584 8.135822 7.328752 8.373652 39 H 13.605721 12.075503 10.212606 9.432525 10.365965 40 H 12.461581 11.496135 9.149703 8.433541 8.957850 41 H 10.023968 9.046304 6.723725 5.956055 6.518584 42 H 3.744378 3.331842 1.087848 2.177525 2.830363 43 H 4.104175 2.765196 1.092660 2.153687 3.492035 16 17 18 19 20 16 C 0.000000 17 C 1.386516 0.000000 18 C 2.432925 1.395683 0.000000 19 C 2.809411 2.400041 1.385761 0.000000 20 C 2.394824 2.719869 2.366599 1.369653 0.000000 21 C 3.543083 4.671853 4.971195 4.269583 2.993684 22 C 4.484968 5.651052 6.070897 5.481795 4.286078 23 C 6.419826 7.608270 8.207443 7.781263 6.649830 24 C 6.533118 7.612277 7.979527 7.384255 6.296525 25 C 7.839871 8.829449 9.077844 8.421687 7.413897 26 C 8.957504 9.984738 10.327696 9.741159 8.722820 27 C 10.184371 11.148317 11.401041 10.770355 9.809968 28 C 10.424606 11.286100 11.368465 10.643904 9.767973 29 C 9.488619 10.284669 10.251643 9.455717 8.624159 30 C 8.162578 9.015859 9.050081 8.272683 7.371765 31 C 11.784922 12.598360 12.620049 11.875714 11.053050 32 H 4.997748 5.239094 5.485303 5.395006 5.088096 33 H 4.299648 5.448317 6.348406 6.247404 5.236929 34 H 1.083691 2.130072 3.399087 3.891619 3.398295 35 H 3.395661 2.136313 1.090360 2.177462 3.375090 36 H 3.943465 4.851032 4.838869 3.897449 2.687320 37 H 7.277046 8.471693 9.150086 8.795269 7.678440 38 H 8.999091 10.095951 10.576898 10.078978 9.015479 39 H 11.064095 12.052962 12.366617 11.778553 10.805771 40 H 9.907699 10.605215 10.432008 9.571508 8.833579 41 H 7.500442 8.283996 8.203569 7.352339 6.493107 42 H 4.065039 5.017139 5.096882 4.180953 2.926883 43 H 4.458208 5.692103 6.154820 5.497427 4.179961 21 22 23 24 25 21 C 0.000000 22 C 1.380560 0.000000 23 C 3.785067 2.420280 0.000000 24 C 3.524026 2.221661 1.406287 0.000000 25 C 4.803963 3.604230 2.555622 1.470467 0.000000 26 C 6.018741 4.725971 3.018824 2.506320 1.400873 27 C 7.218281 5.984069 4.403390 3.774960 2.420059 28 C 7.414334 6.329629 5.216123 4.262020 2.791775 29 C 6.473528 5.549709 4.971058 3.755062 2.420598 30 C 5.107387 4.166034 3.796661 2.476978 1.401667 31 C 8.794651 7.743790 6.620333 5.691653 4.221431 32 H 6.597386 7.804883 9.840163 10.004164 11.350061 33 H 4.646594 5.269428 6.598984 7.209045 8.653577 34 H 3.875197 4.591882 6.228371 6.572600 7.942243 35 H 6.007593 7.065402 9.149345 8.889229 9.926317 36 H 1.085373 2.089620 4.455262 3.865856 4.926197 37 H 4.831862 3.483631 1.081856 2.240511 2.942536 38 H 6.200036 4.839863 2.712837 2.746131 2.167389 39 H 8.152310 6.872020 5.056744 4.651335 3.403738 40 H 6.956965 6.193182 5.916945 4.623385 3.404937 41 H 4.480281 3.779897 4.071813 2.667653 2.149536 42 H 2.693052 3.886553 6.085111 5.896675 7.092720 43 H 2.769729 3.483121 5.200654 5.378982 6.693685 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409271 1.400746 0.000000 29 C 2.792267 2.429498 1.401630 0.000000 30 C 2.418109 2.791012 2.408414 1.384529 0.000000 31 C 3.715445 2.449504 1.429657 2.451144 3.715204 32 H 12.481363 13.733528 13.957595 12.962124 11.632352 33 H 9.497197 10.849416 11.412758 10.729067 9.361169 34 H 8.943839 10.225437 10.606192 9.784368 8.439366 35 H 11.172528 12.200108 12.114182 10.980345 9.833456 36 H 6.251126 7.324556 7.315039 6.225763 4.926032 37 H 2.884301 4.217021 5.265043 5.306008 4.317991 38 H 1.084482 2.129091 3.384545 3.876621 3.408999 39 H 2.147283 1.084310 2.158302 3.411484 3.875309 40 H 3.876740 3.411297 2.158908 1.084489 2.147341 41 H 3.397139 3.875087 3.394923 2.145462 1.084137 42 H 8.290073 9.442067 9.556990 8.544305 7.257248 43 H 7.694369 8.946199 9.310491 8.508740 7.184562 31 32 33 34 35 31 C 0.000000 32 H 15.318518 0.000000 33 H 12.831380 4.164521 0.000000 34 H 11.992868 5.219622 3.850223 0.000000 35 H 13.322414 6.124727 7.329131 4.260539 0.000000 36 H 8.632956 6.782891 5.425795 4.512127 5.823181 37 H 6.596370 10.679141 7.207776 6.975698 10.076199 38 H 4.576668 12.476844 9.221249 8.855888 11.450414 39 H 2.672287 14.615419 11.562538 11.036459 13.167137 40 H 2.674109 13.309421 11.362897 10.303842 11.102279 41 H 4.593657 10.889782 8.939846 7.892275 8.973035 42 H 10.880956 4.586941 3.829175 4.540045 6.135589 43 H 10.685347 5.131940 2.758047 4.518328 7.237889 36 37 38 39 40 36 H 0.000000 37 H 5.534023 0.000000 38 H 6.604647 2.212080 0.000000 39 H 8.324760 4.658326 2.450918 0.000000 40 H 6.551672 6.331462 4.961057 4.306100 0.000000 41 H 4.119569 4.803113 4.303127 4.959394 2.478319 42 H 2.668917 7.059428 8.457840 10.371981 8.887147 43 H 3.314568 6.029185 7.649826 9.764026 9.045853 41 42 43 41 H 0.000000 42 H 6.524437 0.000000 43 H 6.680194 1.782808 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169912 0.0584908 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 2805.5776507536 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.001583 -0.000934 0.000559 Rot= 1.000000 0.000016 -0.000004 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2999 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1946 1830. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10303571 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0070 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 0.000010527 0.000010691 -0.000022251 2 9 -0.000007815 0.000006537 0.000008130 3 9 -0.000004727 0.000006923 0.000005052 4 8 0.000011572 0.000039734 -0.000006277 5 1 -0.000013654 -0.000003974 0.000009993 6 7 0.000001905 -0.000001332 0.000004839 7 7 -0.000003465 0.000013670 0.000016382 8 7 -0.000000439 0.000015328 -0.000008853 9 7 -0.000012443 -0.000006741 0.000005225 10 7 0.000000425 -0.000002254 -0.000007085 11 6 -0.000006088 -0.000032267 0.000013532 12 6 0.000000920 -0.000000343 -0.000021325 13 6 0.000013697 0.000010702 -0.000010139 14 6 0.000028434 -0.000068881 0.000015466 15 6 -0.000025307 0.000052285 -0.000013460 16 6 -0.000014820 -0.000020834 0.000004190 17 6 0.000022313 -0.000007132 0.000004964 18 6 -0.000004411 0.000006290 -0.000002857 19 6 -0.000007791 -0.000004695 -0.000012569 20 6 0.000004043 -0.000019441 0.000010502 21 6 -0.000006292 0.000017314 -0.000010828 22 6 -0.000006689 -0.000005086 -0.000009596 23 6 -0.000007562 -0.000003451 0.000035569 24 6 0.000006137 -0.000001017 -0.000019073 25 6 0.000004542 -0.000008205 0.000001533 26 6 -0.000008302 0.000007547 0.000014391 27 6 0.000006034 -0.000007412 -0.000013693 28 6 -0.000004153 0.000007228 0.000004305 29 6 0.000003908 -0.000011246 -0.000006070 30 6 0.000005062 0.000013350 0.000009138 31 6 0.000010052 0.000002502 0.000009654 32 1 -0.000003440 0.000000118 0.000002079 33 1 -0.000001173 -0.000003285 -0.000009135 34 1 -0.000000177 0.000001898 -0.000006645 35 1 0.000002581 0.000004749 0.000003573 36 1 0.000007475 -0.000002538 -0.000000580 37 1 0.000004717 0.000001064 -0.000000705 38 1 -0.000001791 0.000000559 0.000000469 39 1 0.000001379 -0.000000080 0.000003291 40 1 0.000001998 0.000002544 0.000001935 41 1 0.000001930 -0.000001991 0.000000452 42 1 -0.000006767 -0.000003837 -0.000001930 43 1 -0.000002344 -0.000004993 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068881 RMS 0.000013028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035529 RMS 0.000006757 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= -8.35D-08 DEPred=-6.84D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.56D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00143 0.00248 0.00848 0.01163 0.01178 Eigenvalues --- 0.01203 0.01478 0.01566 0.01724 0.01794 Eigenvalues --- 0.01804 0.01849 0.02033 0.02062 0.02074 Eigenvalues --- 0.02078 0.02116 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02182 0.02208 0.02215 0.02219 Eigenvalues --- 0.02256 0.02287 0.02309 0.02394 0.02456 Eigenvalues --- 0.02485 0.02526 0.02537 0.03831 0.04509 Eigenvalues --- 0.05509 0.06099 0.06538 0.06730 0.07489 Eigenvalues --- 0.08496 0.08582 0.09391 0.11918 0.12876 Eigenvalues --- 0.15759 0.15953 0.15985 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16029 0.16056 0.16146 Eigenvalues --- 0.16332 0.17772 0.20944 0.22040 0.22214 Eigenvalues --- 0.22754 0.22998 0.23556 0.23602 0.23790 Eigenvalues --- 0.23888 0.24055 0.24560 0.24901 0.24982 Eigenvalues --- 0.25015 0.25086 0.25280 0.25866 0.26642 Eigenvalues --- 0.27427 0.28149 0.31505 0.32894 0.34346 Eigenvalues --- 0.34629 0.34926 0.34963 0.35297 0.35344 Eigenvalues --- 0.35368 0.35388 0.35443 0.35522 0.35731 Eigenvalues --- 0.35796 0.35879 0.36305 0.38603 0.39497 Eigenvalues --- 0.39957 0.41235 0.41732 0.41819 0.42470 Eigenvalues --- 0.43718 0.44298 0.44952 0.45561 0.45918 Eigenvalues --- 0.46676 0.46870 0.46949 0.47306 0.48353 Eigenvalues --- 0.49152 0.50159 0.51671 0.52333 0.53826 Eigenvalues --- 0.54008 0.54458 0.55360 0.56784 0.57502 Eigenvalues --- 0.60978 0.68285 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.08176142D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.77005 -1.10601 -0.57740 -0.08664 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00295770 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34358 -0.00001 -0.00013 -0.00001 -0.00014 3.34344 R2 3.17617 0.00003 -0.00007 0.00008 0.00001 3.17619 R3 2.54563 -0.00000 0.00004 -0.00001 0.00003 2.54566 R4 2.59597 0.00000 -0.00007 -0.00001 -0.00008 2.59589 R5 1.82650 0.00001 0.00003 -0.00000 0.00003 1.82653 R6 2.65784 -0.00004 -0.00004 -0.00006 -0.00010 2.65774 R7 2.56702 -0.00001 -0.00002 -0.00002 -0.00004 2.56699 R8 2.49468 -0.00002 0.00006 -0.00002 0.00004 2.49472 R9 2.55211 -0.00002 0.00000 -0.00001 -0.00001 2.55209 R10 2.49428 0.00001 0.00001 0.00001 0.00002 2.49430 R11 2.54311 0.00002 -0.00004 0.00002 -0.00002 2.54309 R12 2.72191 -0.00000 0.00002 0.00001 0.00003 2.72193 R13 2.53615 0.00001 0.00004 -0.00001 0.00003 2.53618 R14 2.52432 0.00000 -0.00006 0.00004 -0.00002 2.52430 R15 2.19596 -0.00001 -0.00002 0.00000 -0.00001 2.19594 R16 2.04428 -0.00000 0.00001 -0.00001 0.00001 2.04429 R17 2.04151 -0.00000 0.00002 -0.00002 0.00000 2.04151 R18 2.92612 0.00001 -0.00001 0.00003 0.00002 2.92614 R19 2.05573 -0.00000 0.00004 -0.00003 0.00001 2.05575 R20 2.06483 0.00000 0.00003 -0.00001 0.00002 2.06485 R21 2.95061 0.00003 -0.00008 0.00014 0.00005 2.95066 R22 2.79269 -0.00000 -0.00004 -0.00002 -0.00006 2.79263 R23 2.64206 0.00001 0.00008 -0.00002 0.00006 2.64212 R24 2.63742 -0.00001 0.00001 -0.00002 -0.00000 2.63741 R25 2.62014 -0.00001 0.00002 -0.00002 0.00000 2.62014 R26 2.04788 -0.00000 0.00003 -0.00001 0.00002 2.04790 R27 2.63746 0.00000 -0.00010 0.00005 -0.00004 2.63741 R28 2.61871 -0.00001 0.00005 -0.00004 0.00001 2.61872 R29 2.06048 -0.00000 0.00003 -0.00002 0.00001 2.06050 R30 2.58827 0.00000 0.00012 -0.00004 0.00008 2.58835 R31 2.60888 0.00001 -0.00002 0.00003 0.00001 2.60889 R32 2.05106 -0.00000 0.00003 -0.00002 0.00001 2.05107 R33 2.65750 -0.00000 0.00013 -0.00006 0.00007 2.65757 R34 2.04441 -0.00000 0.00002 -0.00001 0.00001 2.04442 R35 2.77878 0.00001 -0.00006 0.00006 -0.00000 2.77878 R36 2.64727 0.00000 -0.00002 0.00002 0.00000 2.64727 R37 2.64877 0.00001 -0.00001 0.00002 0.00000 2.64877 R38 2.61848 -0.00001 -0.00000 -0.00001 -0.00001 2.61847 R39 2.04937 -0.00000 0.00001 -0.00001 -0.00001 2.04937 R40 2.64703 0.00000 -0.00003 0.00001 -0.00002 2.64701 R41 2.04905 0.00000 0.00002 -0.00000 0.00001 2.04906 R42 2.64870 -0.00000 -0.00003 0.00001 -0.00002 2.64868 R43 2.70166 -0.00000 0.00006 -0.00003 0.00004 2.70170 R44 2.61638 -0.00000 0.00002 -0.00001 0.00001 2.61639 R45 2.04939 0.00000 0.00001 -0.00000 0.00001 2.04940 R46 2.04872 -0.00000 0.00001 -0.00001 -0.00000 2.04872 A1 1.55435 0.00001 -0.00000 0.00004 0.00003 1.55439 A2 1.90732 0.00000 -0.00002 0.00004 0.00001 1.90733 A3 1.78744 -0.00001 0.00002 -0.00002 -0.00001 1.78743 A4 1.78576 -0.00002 -0.00002 0.00001 -0.00001 1.78574 A5 1.91617 0.00000 0.00005 -0.00003 0.00002 1.91619 A6 2.11309 -0.00001 0.00002 -0.00001 0.00001 2.11311 A7 2.25315 0.00001 -0.00008 0.00004 -0.00003 2.25312 A8 1.95689 0.00001 -0.00003 0.00004 0.00001 1.95691 A9 2.01028 0.00002 0.00000 0.00001 0.00002 2.01030 A10 2.15148 -0.00001 -0.00002 0.00000 -0.00001 2.15146 A11 2.12140 -0.00001 0.00002 -0.00002 -0.00000 2.12140 A12 1.92511 0.00001 -0.00004 0.00003 -0.00001 1.92510 A13 2.21701 -0.00001 -0.00000 -0.00004 -0.00004 2.21697 A14 2.14107 0.00001 0.00005 0.00000 0.00005 2.14112 A15 1.95349 0.00001 -0.00010 0.00007 -0.00003 1.95346 A16 1.87898 -0.00000 0.00000 -0.00002 -0.00002 1.87897 A17 1.90906 -0.00000 -0.00006 0.00004 -0.00002 1.90903 A18 1.92249 -0.00001 0.00004 -0.00004 0.00000 1.92249 A19 1.88531 -0.00000 0.00010 -0.00005 0.00006 1.88537 A20 1.91450 0.00000 0.00001 0.00000 0.00001 1.91451 A21 1.83683 -0.00000 0.00011 0.00003 0.00013 1.83696 A22 1.95699 0.00000 0.00015 -0.00007 0.00007 1.95706 A23 1.95656 0.00000 0.00016 -0.00006 0.00009 1.95665 A24 1.93379 0.00001 -0.00012 0.00006 -0.00005 1.93373 A25 1.93448 0.00001 -0.00016 0.00014 -0.00001 1.93446 A26 1.84729 -0.00002 -0.00014 -0.00009 -0.00023 1.84707 A27 2.09317 -0.00001 0.00017 -0.00014 0.00003 2.09320 A28 2.12910 0.00000 -0.00011 0.00008 -0.00003 2.12907 A29 2.05961 0.00001 -0.00006 0.00006 0.00000 2.05961 A30 2.07200 -0.00001 -0.00002 -0.00002 -0.00004 2.07196 A31 2.13906 0.00001 0.00025 -0.00005 0.00020 2.13927 A32 2.07067 0.00000 -0.00023 0.00006 -0.00016 2.07051 A33 2.06348 0.00000 -0.00002 -0.00000 -0.00002 2.06346 A34 2.09000 -0.00001 -0.00002 -0.00001 -0.00003 2.08997 A35 2.12864 0.00001 0.00005 -0.00001 0.00005 2.12869 A36 2.08186 -0.00000 0.00005 -0.00004 0.00001 2.08187 A37 2.05879 0.00001 0.00001 0.00004 0.00005 2.05884 A38 2.14134 -0.00000 -0.00006 -0.00000 -0.00006 2.14128 A39 2.06618 0.00000 -0.00011 0.00008 -0.00003 2.06615 A40 2.04337 0.00001 -0.00010 0.00010 -0.00000 2.04337 A41 2.08503 -0.00000 0.00002 -0.00001 0.00000 2.08504 A42 2.15419 -0.00000 0.00008 -0.00008 0.00000 2.15420 A43 2.22791 -0.00001 0.00008 -0.00005 0.00003 2.22794 A44 2.04224 0.00000 0.00005 -0.00000 0.00005 2.04228 A45 2.01303 0.00001 -0.00013 0.00005 -0.00008 2.01295 A46 1.96806 -0.00001 0.00006 -0.00005 0.00002 1.96807 A47 2.19029 -0.00000 0.00010 -0.00003 0.00007 2.19036 A48 2.12350 0.00001 -0.00014 0.00007 -0.00007 2.12343 A49 1.95049 -0.00001 0.00001 -0.00004 -0.00003 1.95046 A50 2.09928 0.00000 -0.00010 0.00001 -0.00008 2.09919 A51 2.23340 0.00001 0.00009 0.00002 0.00011 2.23351 A52 1.99494 0.00000 -0.00003 0.00000 -0.00003 1.99491 A53 2.10089 -0.00000 -0.00009 0.00001 -0.00007 2.10082 A54 2.18731 -0.00000 0.00012 -0.00002 0.00010 2.18741 A55 2.12180 0.00001 0.00000 0.00003 0.00003 2.12183 A56 2.07971 -0.00000 0.00001 -0.00001 0.00000 2.07972 A57 2.08167 -0.00001 -0.00001 -0.00002 -0.00004 2.08164 A58 2.10428 0.00000 0.00000 0.00002 0.00002 2.10430 A59 2.10959 -0.00000 0.00003 -0.00001 0.00003 2.10962 A60 2.06930 -0.00000 -0.00003 -0.00001 -0.00005 2.06925 A61 2.08892 0.00000 0.00002 -0.00001 0.00001 2.08893 A62 2.09926 0.00000 -0.00002 0.00001 -0.00001 2.09925 A63 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A64 2.09807 -0.00000 -0.00002 -0.00000 -0.00002 2.09805 A65 2.09194 0.00000 0.00002 -0.00000 0.00002 2.09196 A66 2.09318 0.00000 -0.00000 0.00001 0.00000 2.09318 A67 2.08797 0.00000 0.00001 0.00001 0.00001 2.08799 A68 2.09445 -0.00000 -0.00001 -0.00000 -0.00001 2.09444 A69 2.10076 -0.00000 0.00000 -0.00001 -0.00000 2.10076 A70 2.10545 0.00000 0.00000 0.00001 0.00001 2.10546 A71 2.07960 -0.00000 0.00003 -0.00001 0.00002 2.07961 A72 2.09813 0.00000 -0.00003 0.00001 -0.00003 2.09811 A73 3.14186 0.00000 0.00003 -0.00002 0.00002 3.14188 A74 3.14142 -0.00001 0.00037 -0.00035 0.00002 3.14145 D1 -0.00635 0.00000 0.00002 0.00000 0.00002 -0.00633 D2 3.08021 0.00000 0.00046 -0.00013 0.00033 3.08054 D3 0.00136 -0.00000 0.00012 -0.00003 0.00009 0.00145 D4 3.13557 0.00000 0.00020 0.00008 0.00029 3.13586 D5 -2.86429 -0.00000 0.00167 -0.00062 0.00105 -2.86324 D6 -0.76055 0.00000 0.00168 -0.00057 0.00111 -0.75944 D7 1.31455 -0.00002 0.00171 -0.00078 0.00093 1.31548 D8 0.00211 0.00000 -0.00010 0.00006 -0.00004 0.00207 D9 3.13609 0.00000 -0.00007 0.00008 0.00001 3.13609 D10 -0.00501 -0.00000 0.00009 -0.00011 -0.00002 -0.00503 D11 3.13808 -0.00000 -0.00004 0.00003 -0.00001 3.13807 D12 -0.00466 0.00000 -0.00001 -0.00008 -0.00008 -0.00475 D13 -3.10790 -0.00000 0.00019 -0.00012 0.00007 -3.10784 D14 0.00156 -0.00000 0.00007 0.00001 0.00008 0.00164 D15 -3.13256 -0.00000 0.00004 -0.00001 0.00003 -3.13252 D16 0.00642 0.00000 -0.00005 0.00012 0.00007 0.00649 D17 -3.13659 0.00000 0.00007 -0.00001 0.00006 -3.13653 D18 3.10568 0.00000 -0.00027 0.00017 -0.00010 3.10558 D19 -0.03733 0.00000 -0.00015 0.00004 -0.00011 -0.03744 D20 1.78139 0.00000 0.00015 -0.00002 0.00013 1.78152 D21 -0.33374 0.00000 0.00015 0.00000 0.00016 -0.33358 D22 -2.41303 -0.00000 0.00017 -0.00001 0.00016 -2.41286 D23 -1.31370 -0.00000 0.00038 -0.00007 0.00031 -1.31338 D24 2.85436 0.00000 0.00039 -0.00005 0.00034 2.85470 D25 0.77507 -0.00000 0.00041 -0.00006 0.00035 0.77542 D26 0.00975 -0.00000 -0.00017 0.00002 -0.00014 0.00961 D27 -3.07919 -0.00000 -0.00060 0.00015 -0.00044 -3.07963 D28 -0.00884 0.00000 0.00026 -0.00005 0.00022 -0.00863 D29 -3.14043 0.00000 0.00008 -0.00003 0.00005 -3.14037 D30 1.14835 -0.00000 -0.00002 0.00021 0.00019 1.14854 D31 -0.97059 -0.00001 -0.00020 0.00025 0.00005 -0.97054 D32 -3.01603 0.00001 0.00015 0.00023 0.00037 -3.01565 D33 -3.04503 0.00000 -0.00005 0.00020 0.00015 -3.04489 D34 1.11921 -0.00001 -0.00023 0.00024 0.00001 1.11922 D35 -0.92623 0.00001 0.00011 0.00022 0.00033 -0.92589 D36 -0.95429 0.00000 0.00005 0.00015 0.00020 -0.95409 D37 -3.07324 -0.00001 -0.00013 0.00019 0.00006 -3.07317 D38 1.16451 0.00001 0.00021 0.00017 0.00039 1.16490 D39 -0.04314 -0.00001 0.00021 -0.00001 0.00020 -0.04294 D40 -3.12875 -0.00001 0.00021 -0.00011 0.00011 -3.12864 D41 2.00343 -0.00000 0.00036 0.00002 0.00038 2.00381 D42 -1.08218 -0.00000 0.00036 -0.00008 0.00029 -1.08189 D43 -2.18153 0.00000 0.00003 0.00017 0.00020 -2.18133 D44 1.01605 0.00000 0.00003 0.00008 0.00010 1.01615 D45 0.10294 -0.00000 -0.00097 -0.00003 -0.00100 0.10194 D46 -3.03299 0.00000 -0.00067 0.00004 -0.00063 -3.03362 D47 -1.94381 -0.00000 -0.00110 -0.00011 -0.00121 -1.94502 D48 1.20345 -0.00000 -0.00080 -0.00005 -0.00085 1.20260 D49 2.24160 -0.00001 -0.00079 -0.00022 -0.00101 2.24060 D50 -0.89433 -0.00001 -0.00049 -0.00015 -0.00064 -0.89497 D51 -3.10994 0.00000 -0.00017 0.00006 -0.00011 -3.11005 D52 -0.02703 -0.00000 -0.00019 0.00001 -0.00018 -0.02721 D53 -0.02213 0.00000 -0.00017 0.00015 -0.00002 -0.02215 D54 3.06078 -0.00000 -0.00019 0.00011 -0.00009 3.06069 D55 0.05285 -0.00001 0.00038 -0.00028 0.00010 0.05295 D56 -3.12592 -0.00000 0.00024 -0.00002 0.00022 -3.12570 D57 -3.03379 -0.00001 0.00037 -0.00036 0.00001 -3.03378 D58 0.07063 -0.00000 0.00023 -0.00010 0.00013 0.07075 D59 3.13775 0.00000 -0.00026 0.00022 -0.00004 3.13770 D60 -0.05358 -0.00000 0.00004 -0.00011 -0.00008 -0.05366 D61 0.05251 0.00001 -0.00026 0.00027 0.00001 0.05252 D62 -3.13882 0.00000 0.00004 -0.00006 -0.00003 -3.13885 D63 -3.10782 -0.00001 0.00037 -0.00033 0.00004 -3.10778 D64 0.08493 -0.00000 0.00034 -0.00022 0.00012 0.08505 D65 0.08425 -0.00000 0.00007 0.00001 0.00008 0.08432 D66 -3.00619 0.00000 0.00004 0.00012 0.00016 -3.00603 D67 -0.03638 0.00000 -0.00002 0.00005 0.00003 -0.03636 D68 3.05152 -0.00000 0.00002 -0.00007 -0.00006 3.05146 D69 3.06277 0.00000 -0.00028 0.00027 -0.00001 3.06276 D70 -0.04080 0.00000 -0.00013 0.00001 -0.00013 -0.04093 D71 0.08004 0.00001 0.00006 0.00028 0.00034 0.08037 D72 -3.12119 0.00001 0.00054 0.00013 0.00067 -3.12051 D73 -3.06714 0.00000 -0.00024 0.00021 -0.00002 -3.06716 D74 0.01482 0.00000 0.00025 0.00007 0.00031 0.01514 D75 0.00392 0.00000 -0.00024 0.00005 -0.00020 0.00372 D76 3.13493 0.00000 -0.00005 0.00003 -0.00003 3.13490 D77 -3.12959 -0.00000 -0.00033 -0.00007 -0.00041 -3.12999 D78 0.00142 -0.00000 -0.00015 -0.00009 -0.00024 0.00119 D79 -3.07187 -0.00001 -0.00356 -0.00025 -0.00381 -3.07568 D80 0.06984 -0.00001 -0.00339 -0.00026 -0.00365 0.06619 D81 0.08090 -0.00001 -0.00376 -0.00023 -0.00399 0.07691 D82 -3.06058 -0.00001 -0.00359 -0.00024 -0.00383 -3.06440 D83 -3.13869 0.00000 0.00005 -0.00001 0.00004 -3.13865 D84 0.00873 -0.00000 -0.00023 -0.00001 -0.00025 0.00848 D85 0.00278 -0.00000 -0.00012 0.00000 -0.00012 0.00267 D86 -3.13298 -0.00000 -0.00040 -0.00000 -0.00041 -3.13338 D87 3.13896 -0.00000 -0.00005 0.00001 -0.00005 3.13891 D88 -0.00124 -0.00000 -0.00007 0.00000 -0.00007 -0.00131 D89 -0.00252 0.00000 0.00011 -0.00000 0.00011 -0.00241 D90 3.14046 0.00000 0.00009 -0.00001 0.00008 3.14055 D91 -0.00096 0.00000 0.00006 -0.00000 0.00005 -0.00091 D92 -3.14076 -0.00000 -0.00004 0.00000 -0.00004 -3.14080 D93 3.13493 0.00000 0.00033 0.00000 0.00034 3.13527 D94 -0.00487 0.00000 0.00024 0.00001 0.00024 -0.00463 D95 -0.00116 0.00000 0.00001 0.00001 0.00002 -0.00114 D96 3.14098 0.00000 -0.00006 0.00002 -0.00004 3.14094 D97 3.13865 0.00000 0.00011 0.00000 0.00011 3.13876 D98 -0.00240 0.00000 0.00003 0.00002 0.00005 -0.00234 D99 0.00142 -0.00000 -0.00002 -0.00001 -0.00003 0.00139 D100 -3.14102 -0.00000 -0.00001 0.00001 -0.00000 -3.14102 D101 -3.14072 -0.00000 0.00006 -0.00003 0.00003 -3.14069 D102 0.00003 -0.00000 0.00007 -0.00001 0.00005 0.00008 D103 0.00044 -0.00000 -0.00005 0.00001 -0.00004 0.00040 D104 3.14063 0.00000 -0.00003 0.00001 -0.00001 3.14061 D105 -3.14031 -0.00000 -0.00005 -0.00001 -0.00006 -3.14037 D106 -0.00012 -0.00000 -0.00003 -0.00000 -0.00004 -0.00016 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.017785 0.000006 NO RMS Displacement 0.002958 0.000004 NO Predicted change in Energy=-9.917756D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191326 5.357738 7.720882 2 9 0 -0.343715 7.424520 1.460864 3 9 0 2.953569 10.149633 4.815445 4 8 0 2.723435 5.926104 5.047146 5 1 0 1.778592 5.734930 4.976710 6 7 0 5.157973 6.084142 1.635593 7 7 0 4.908345 8.146482 2.528704 8 7 0 4.744889 7.195938 3.474023 9 7 0 1.880354 7.728541 8.746344 10 7 0 -0.097832 9.144320 15.946178 11 6 0 5.154438 7.429532 1.448137 12 6 0 4.892047 5.976485 2.924193 13 6 0 4.411428 7.546343 4.830758 14 6 0 2.910519 7.317257 5.134853 15 6 0 2.014299 8.096389 4.121056 16 6 0 1.195265 7.394666 3.231341 17 6 0 0.438459 8.110688 2.316472 18 6 0 0.423580 9.506185 2.301196 19 6 0 1.261727 10.202366 3.157459 20 6 0 2.047373 9.488191 4.022779 21 6 0 2.558642 7.842640 6.470531 22 6 0 2.201217 7.122338 7.592752 23 6 0 1.762096 5.505305 9.339203 24 6 0 1.639938 6.852063 9.725301 25 6 0 1.270048 7.321262 11.068918 26 6 0 1.088592 6.428765 12.133330 27 6 0 0.736639 6.893452 13.390380 28 6 0 0.562003 8.267636 13.598189 29 6 0 0.743467 9.169482 12.540700 30 6 0 1.094814 8.694480 11.288558 31 6 0 0.198090 8.751080 14.893497 32 1 0 5.344830 7.895824 0.490747 33 1 0 4.798576 5.064114 3.495102 34 1 0 1.168686 6.311971 3.192942 35 1 0 -0.289817 10.002703 1.642837 36 1 0 2.574207 8.920625 6.596059 37 1 0 1.608489 4.622510 9.945422 38 1 0 1.224875 5.361894 11.994381 39 1 0 0.598101 6.198516 14.211119 40 1 0 0.607906 10.232779 12.705474 41 1 0 1.236675 9.383584 10.463717 42 1 0 4.667002 8.594102 4.973276 43 1 0 4.993857 6.928429 5.518425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062991 0.000000 3 F 5.655514 5.436132 0.000000 4 O 2.784788 4.951169 4.236135 0.000000 5 H 2.800554 4.440729 4.571233 0.966559 0.000000 6 N 6.808773 5.665308 5.612403 4.194120 4.765001 7 N 6.489838 5.407925 3.614270 4.005803 4.647975 8 N 5.285402 5.477130 3.705746 2.858929 3.632016 9 N 2.601727 7.623459 4.739773 4.200433 4.265557 10 N 9.339911 14.589122 11.585116 11.709200 11.639335 11 C 7.240144 5.498171 4.856082 4.595969 5.169027 12 C 5.539401 5.625953 4.974906 3.035184 3.736948 13 C 4.251078 5.829444 2.983740 2.349749 3.199117 14 C 3.323326 4.909149 2.850653 1.406415 1.951929 15 C 4.526621 3.617770 2.362247 2.463869 2.522734 16 C 5.029631 2.346048 3.631922 2.790900 2.478166 17 C 6.313392 1.347104 4.089980 4.177331 3.810124 18 C 7.050357 2.372389 3.624406 5.064242 4.818381 19 C 6.720075 3.629367 2.369394 4.898360 4.851269 20 C 5.545929 4.066872 1.373687 3.767605 3.881906 21 C 2.805893 5.804762 2.866617 2.392967 2.698596 22 C 1.769274 6.645904 4.176599 2.860735 2.991185 23 C 1.680767 8.377711 6.591947 4.418484 4.368563 24 C 2.560222 8.518422 6.058571 4.890451 4.880198 25 C 3.989176 9.743182 7.066813 6.349846 6.315858 26 C 4.672561 10.814091 8.418696 7.289677 7.223207 27 C 6.051260 11.990102 9.436472 8.630914 8.556733 28 C 6.757584 12.200238 9.295057 9.125508 9.067777 29 C 6.313188 11.268967 8.094740 8.401972 8.371474 30 C 5.006446 10.013278 6.890111 7.019369 7.004706 31 C 8.181331 13.508847 10.541146 10.550284 10.485123 32 H 8.286212 5.789888 5.431463 5.613580 6.124654 33 H 4.974051 6.012720 5.568650 2.730949 3.430083 34 H 4.739050 2.554450 4.532766 2.450348 1.971494 35 H 8.042039 2.585159 4.539447 6.106362 5.797146 36 H 3.755794 6.092851 2.196580 3.374694 3.661140 37 H 2.414299 9.146042 7.659960 5.189950 5.094557 38 H 4.381420 10.847575 8.800452 7.129383 7.049359 39 H 6.735611 12.843641 10.461274 9.411146 9.321093 40 H 7.149784 11.628979 8.231744 9.037306 9.018588 41 H 4.964065 9.348098 5.952944 6.595747 6.611626 42 H 4.914506 6.229948 2.319578 3.301686 4.064209 43 H 3.895134 6.723064 3.877255 2.526179 3.472150 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 2.187819 1.350510 0.000000 9 N 8.000601 6.928380 6.023837 0.000000 10 N 15.549309 14.355699 13.520459 7.599688 0.000000 11 C 1.358390 1.319926 2.080026 8.004553 15.515155 12 C 1.320151 2.205803 1.345747 6.785089 14.300565 13 C 3.592275 2.430338 1.440386 4.665978 12.101220 14 C 4.337793 3.386877 2.477497 3.777997 11.369832 15 C 4.484345 3.303573 2.947132 4.641826 12.057892 16 C 4.468438 3.853037 3.563456 5.567412 12.899630 17 C 5.181148 4.475065 4.552146 6.600633 13.679360 18 C 5.879445 4.691873 5.038499 6.842671 13.659735 19 C 5.869972 4.233181 4.612076 6.143139 12.904232 20 C 5.192498 3.495369 3.582199 5.043445 12.119719 21 C 5.764153 4.599068 3.765231 2.377482 9.926687 22 C 6.731122 5.832838 4.841448 1.342091 8.896840 23 C 8.438758 7.953464 6.793794 2.303962 7.768776 24 C 8.854923 8.009308 6.988381 1.335803 6.853728 25 C 10.277843 9.319520 8.353003 2.435713 5.383521 26 C 11.264152 10.478068 9.430837 3.713217 4.829042 27 C 12.584840 11.702530 10.700080 4.855154 3.506401 28 C 12.999780 11.892807 11.006535 5.056587 2.591719 29 C 12.162588 10.891869 10.104994 4.214969 3.507947 30 C 10.793649 9.569658 8.754179 2.830718 4.828890 31 C 14.404340 13.245382 12.389360 6.454695 1.162043 32 H 2.151227 2.099195 3.122451 8.954634 16.433248 33 H 2.151139 3.232177 2.132605 6.571966 13.987573 34 H 4.288548 4.218020 3.694541 5.775242 13.125216 35 H 6.710707 5.590278 6.048094 7.767964 14.330361 36 H 6.271180 4.752986 4.175346 2.554647 9.727001 37 H 9.153604 8.849584 7.637968 3.340528 7.705022 38 H 11.103846 10.531901 9.399507 4.071906 5.627876 39 H 13.377196 12.603634 11.553179 5.817982 3.488913 40 H 12.667145 11.243356 10.562042 4.854384 3.490698 41 H 10.207775 8.830403 8.120911 2.470397 5.647613 42 H 4.204888 2.496907 2.051510 4.769764 11.975431 43 H 3.976951 3.229457 2.076807 4.555606 11.814123 11 12 13 14 15 11 C 0.000000 12 C 2.087807 0.000000 13 C 3.465232 2.516036 0.000000 14 C 4.317367 3.257475 1.548445 0.000000 15 C 4.177280 3.769338 2.559776 1.561423 0.000000 16 C 4.342360 3.971370 3.595114 2.563483 1.398150 17 C 4.843391 4.975801 4.735462 3.831956 2.395829 18 C 5.236527 5.728360 5.112983 4.359574 2.798178 19 C 5.075785 5.575994 4.446910 3.866841 2.435164 20 C 4.529979 4.650929 3.164231 2.587408 1.395659 21 C 5.668620 4.637221 2.491880 1.477795 2.425022 22 C 6.824381 5.508992 3.562784 2.565613 3.610594 23 C 8.802247 7.153387 5.613455 4.720021 5.831499 24 C 9.010917 7.589330 5.667428 4.785707 5.752917 25 C 10.375916 9.014646 6.988102 6.156646 7.030471 26 C 11.476323 9.973918 8.100481 7.286118 8.236167 27 C 12.744469 11.298199 9.337959 8.547461 9.433973 28 C 13.016014 11.744481 9.602405 8.834410 9.589293 29 C 12.063542 10.949117 8.690899 7.935579 8.582363 30 C 10.719819 9.579618 7.349921 6.562134 7.250948 31 C 14.390607 13.152788 10.975533 10.229577 10.944073 32 H 1.081792 3.132178 4.452984 5.275257 4.930700 33 H 3.148318 1.080321 2.845228 3.366037 4.163978 34 H 4.492160 3.748092 3.836859 2.795640 2.181881 35 H 6.024868 6.686107 6.188558 5.444993 3.883884 36 H 5.948281 5.246231 2.894878 2.195225 2.668052 37 H 9.625850 7.868460 6.524191 5.665556 6.793803 38 H 11.442896 9.802764 8.139008 7.329254 8.371971 39 H 13.607694 12.078161 10.215150 9.432787 10.364213 40 H 12.460208 11.495362 9.148490 8.433065 8.957362 41 H 10.022369 9.045136 6.721960 5.955523 6.518506 42 H 3.744386 3.331863 1.087855 2.177539 2.830341 43 H 4.104160 2.765249 1.092670 2.153744 3.492067 16 17 18 19 20 16 C 0.000000 17 C 1.386516 0.000000 18 C 2.432936 1.395659 0.000000 19 C 2.809458 2.400030 1.385765 0.000000 20 C 2.394850 2.719853 2.366617 1.369696 0.000000 21 C 3.542856 4.671534 4.970838 4.269280 2.993447 22 C 4.484195 5.650069 6.069867 5.480971 4.285515 23 C 6.418485 7.606496 8.205620 7.779891 6.648994 24 C 6.531743 7.610416 7.977545 7.382691 6.295549 25 C 7.838277 8.827233 9.075426 8.419740 7.412685 26 C 8.954873 9.981094 10.323934 9.738394 8.721261 27 C 10.181730 11.144595 11.397122 10.767419 9.808295 28 C 10.422793 11.283484 11.365527 10.641505 9.766501 29 C 9.487795 10.283429 10.250032 9.454135 8.623035 30 C 8.162006 9.014984 9.048873 8.271418 7.370814 31 C 11.783042 12.595612 12.616936 11.873170 11.051502 32 H 4.998090 5.239457 5.485407 5.394740 5.087642 33 H 4.299407 5.448064 6.348071 6.246995 5.236413 34 H 1.083702 2.129980 3.399029 3.891669 3.398396 35 H 3.395684 2.136326 1.090368 2.177437 3.375101 36 H 3.943521 4.851008 4.838794 3.897363 2.687277 37 H 7.275609 8.469784 9.148141 8.793833 7.677576 38 H 8.995772 10.091395 10.572373 10.075849 9.013838 39 H 11.060873 12.048424 12.361934 11.775170 10.803918 40 H 9.907525 10.604873 10.431247 9.570424 8.832648 41 H 7.500985 8.284625 8.203835 7.352037 6.492601 42 H 4.065212 5.017258 5.096915 4.180862 2.926653 43 H 4.458411 5.692265 6.154902 5.497419 4.179845 21 22 23 24 25 21 C 0.000000 22 C 1.380568 0.000000 23 C 3.785088 2.420271 0.000000 24 C 3.524030 2.221677 1.406326 0.000000 25 C 4.803902 3.604216 2.555724 1.470466 0.000000 26 C 6.018919 4.726080 3.018863 2.506345 1.400875 27 C 7.218377 5.984134 4.403471 3.774979 2.420069 28 C 7.414222 6.329613 5.216288 4.262047 2.791803 29 C 6.473201 5.549597 4.971256 3.755071 2.420609 30 C 5.107035 4.165902 3.796852 2.476980 1.401669 31 C 8.794534 7.743784 6.620525 5.691699 4.221478 32 H 6.597233 7.805066 9.841023 10.004632 11.350404 33 H 4.646578 5.270038 6.600635 7.210350 8.654936 34 H 3.875244 4.591421 6.227308 6.571567 7.941029 35 H 6.007181 7.064222 9.147184 8.886884 9.923422 36 H 1.085381 2.089582 4.455196 3.865742 4.925978 37 H 4.831862 3.483608 1.081862 2.240614 2.942795 38 H 6.200480 4.840119 2.712775 2.746198 2.167405 39 H 8.152519 6.872133 5.056777 4.651356 3.403748 40 H 6.956483 6.193012 5.917174 4.623392 3.404949 41 H 4.479692 3.779684 4.072057 2.667672 2.149548 42 H 2.692889 3.886881 6.086088 5.897420 7.093396 43 H 2.769938 3.484146 5.202682 5.380745 6.695449 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.409264 1.400737 0.000000 29 C 2.792238 2.429468 1.401619 0.000000 30 C 2.418086 2.790993 2.408418 1.384533 0.000000 31 C 3.715462 2.449525 1.429676 2.451153 3.715226 32 H 12.482691 13.734653 13.957747 12.961332 11.631561 33 H 9.499750 10.851836 11.414179 10.729437 9.361377 34 H 8.941510 10.223137 10.604803 9.784006 8.439242 35 H 11.167967 12.195319 12.110594 10.978404 9.832018 36 H 6.251223 7.324540 7.314723 6.225134 4.925372 37 H 2.884405 4.217231 5.265433 5.306476 4.318427 38 H 1.084479 2.129051 3.384514 3.876590 3.408993 39 H 2.147278 1.084317 2.158297 3.411462 3.875297 40 H 3.876716 3.411271 2.158896 1.084493 2.147346 41 H 3.397130 3.875067 3.394913 2.145449 1.084136 42 H 8.292170 9.443919 9.557548 8.543483 7.256266 43 H 7.697904 8.949458 9.312217 8.508847 7.184421 31 32 33 34 35 31 C 0.000000 32 H 15.318603 0.000000 33 H 12.832833 4.164508 0.000000 34 H 11.991426 5.220213 3.850266 0.000000 35 H 13.318581 6.124990 7.328867 4.260465 0.000000 36 H 8.632621 6.782434 5.425535 4.512402 5.823052 37 H 6.596799 10.680155 7.209598 6.974503 10.073875 38 H 4.576651 12.479120 9.224845 8.852748 11.444906 39 H 2.672308 14.617144 11.565634 11.033525 13.161381 40 H 2.674103 13.307869 11.362560 10.304149 11.101386 41 H 4.593655 10.888090 8.939047 7.893264 8.973373 42 H 10.881480 4.586950 3.829247 4.540477 6.135637 43 H 10.687067 5.131918 2.758196 4.518830 7.237994 36 37 38 39 40 36 H 0.000000 37 H 5.533953 0.000000 38 H 6.605085 2.211805 0.000000 39 H 8.324903 4.658417 2.450859 0.000000 40 H 6.550805 6.331995 4.961030 4.306082 0.000000 41 H 4.118507 4.803613 4.303146 4.959381 2.478297 42 H 2.668302 7.060474 8.461166 10.374610 8.885292 43 H 3.314339 6.031276 7.654885 9.768233 9.044831 41 42 43 41 H 0.000000 42 H 6.521915 0.000000 43 H 6.678332 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169591 0.0584947 0.0553633 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 2805.6140657508 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.003914 -0.002314 0.001394 Rot= 1.000000 0.000040 -0.000011 -0.000145 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3363 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1707 222. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303584 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0070 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 0.000014764 -0.000004726 -0.000018732 2 9 -0.000003373 0.000007848 0.000014477 3 9 0.000008475 0.000024578 0.000012713 4 8 -0.000010581 0.000020872 -0.000012995 5 1 0.000006605 -0.000000901 0.000016985 6 7 0.000000623 -0.000010124 0.000022415 7 7 0.000009076 0.000010269 0.000011577 8 7 -0.000014215 0.000011329 0.000003373 9 7 -0.000006096 -0.000015515 -0.000013713 10 7 -0.000004705 0.000002560 0.000007701 11 6 -0.000011980 -0.000017126 0.000006141 12 6 0.000010124 -0.000006783 -0.000040489 13 6 0.000016419 -0.000000936 -0.000017171 14 6 0.000058248 -0.000025494 0.000006866 15 6 -0.000035344 0.000032531 -0.000021468 16 6 -0.000014065 -0.000007317 0.000002848 17 6 0.000013580 -0.000033654 -0.000006544 18 6 0.000000823 0.000035367 0.000004514 19 6 0.000011174 -0.000016285 0.000003211 20 6 -0.000035355 -0.000017094 -0.000017467 21 6 -0.000022627 0.000008623 0.000007178 22 6 -0.000016336 0.000023672 0.000000769 23 6 -0.000014492 0.000016286 0.000036138 24 6 0.000014053 -0.000023130 -0.000022337 25 6 -0.000000056 -0.000013273 0.000009245 26 6 -0.000005177 0.000002235 0.000009549 27 6 0.000004317 -0.000014961 -0.000003219 28 6 -0.000008981 0.000012658 0.000018790 29 6 0.000003864 -0.000002276 -0.000011659 30 6 0.000003720 0.000016541 0.000012175 31 6 0.000019699 -0.000007427 -0.000018055 32 1 -0.000004371 0.000000668 0.000004478 33 1 -0.000000700 0.000001774 -0.000006050 34 1 0.000006969 0.000005664 0.000005287 35 1 0.000004839 -0.000002662 0.000004290 36 1 0.000007900 -0.000007612 -0.000007551 37 1 0.000005633 0.000003836 -0.000001981 38 1 -0.000002060 0.000006063 0.000002528 39 1 0.000001644 0.000002585 -0.000000442 40 1 0.000002562 -0.000000784 0.000000393 41 1 0.000001816 -0.000003740 0.000000628 42 1 -0.000006535 -0.000012888 -0.000002607 43 1 -0.000009879 -0.000001254 -0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058248 RMS 0.000014559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032852 RMS 0.000009008 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= -1.22D-07 DEPred=-9.92D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.38D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00249 0.00835 0.01080 0.01181 Eigenvalues --- 0.01214 0.01481 0.01566 0.01732 0.01794 Eigenvalues --- 0.01808 0.01862 0.02034 0.02056 0.02074 Eigenvalues --- 0.02077 0.02135 0.02138 0.02143 0.02174 Eigenvalues --- 0.02180 0.02181 0.02209 0.02213 0.02215 Eigenvalues --- 0.02260 0.02300 0.02303 0.02403 0.02463 Eigenvalues --- 0.02477 0.02532 0.02550 0.03701 0.04529 Eigenvalues --- 0.05516 0.06066 0.06567 0.06859 0.07496 Eigenvalues --- 0.08496 0.08689 0.09420 0.11790 0.12883 Eigenvalues --- 0.15800 0.15931 0.15968 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16016 0.16063 0.16227 Eigenvalues --- 0.16512 0.17919 0.20838 0.22039 0.22189 Eigenvalues --- 0.22707 0.23003 0.23517 0.23596 0.23774 Eigenvalues --- 0.23885 0.24038 0.24675 0.24895 0.24963 Eigenvalues --- 0.25007 0.25092 0.25283 0.25865 0.27361 Eigenvalues --- 0.27552 0.28205 0.31487 0.32701 0.34350 Eigenvalues --- 0.34548 0.34833 0.34958 0.35258 0.35328 Eigenvalues --- 0.35369 0.35401 0.35443 0.35534 0.35750 Eigenvalues --- 0.35801 0.35880 0.36288 0.38157 0.39096 Eigenvalues --- 0.40105 0.41325 0.41621 0.41876 0.42471 Eigenvalues --- 0.43448 0.44499 0.45297 0.45585 0.46283 Eigenvalues --- 0.46677 0.46874 0.47070 0.47320 0.48439 Eigenvalues --- 0.49207 0.49907 0.51701 0.52324 0.53781 Eigenvalues --- 0.54024 0.54494 0.55438 0.57228 0.59674 Eigenvalues --- 0.62440 0.68822 1.27292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.92254596D-07. 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: 1.77967 0.08192 -0.86158 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00336774 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00001 -0.00016 0.00002 -0.00014 3.34331 R2 3.17619 0.00002 -0.00000 0.00006 0.00006 3.17625 R3 2.54566 -0.00001 0.00003 -0.00002 0.00002 2.54567 R4 2.59589 0.00003 -0.00009 -0.00001 -0.00009 2.59580 R5 1.82653 -0.00001 0.00004 -0.00002 0.00002 1.82655 R6 2.65774 -0.00002 -0.00010 -0.00004 -0.00014 2.65759 R7 2.56699 -0.00000 -0.00004 0.00000 -0.00004 2.56695 R8 2.49472 -0.00003 0.00005 -0.00002 0.00002 2.49475 R9 2.55209 -0.00001 -0.00001 -0.00000 -0.00002 2.55208 R10 2.49430 0.00000 0.00002 0.00000 0.00002 2.49432 R11 2.54309 0.00002 -0.00002 0.00001 -0.00001 2.54309 R12 2.72193 -0.00001 0.00003 -0.00000 0.00003 2.72196 R13 2.53618 -0.00001 0.00004 -0.00003 0.00001 2.53619 R14 2.52430 0.00001 -0.00003 0.00004 0.00001 2.52431 R15 2.19594 0.00001 -0.00002 0.00001 -0.00001 2.19593 R16 2.04429 -0.00000 0.00001 -0.00001 0.00000 2.04429 R17 2.04151 -0.00000 0.00001 -0.00001 0.00000 2.04151 R18 2.92614 0.00000 0.00001 -0.00001 -0.00000 2.92613 R19 2.05575 -0.00001 0.00003 -0.00003 -0.00000 2.05574 R20 2.06485 -0.00001 0.00002 -0.00001 0.00001 2.06486 R21 2.95066 0.00003 0.00003 0.00014 0.00017 2.95083 R22 2.79263 0.00001 -0.00006 -0.00000 -0.00007 2.79256 R23 2.64212 -0.00001 0.00008 -0.00003 0.00005 2.64217 R24 2.63741 -0.00000 -0.00001 -0.00000 -0.00001 2.63741 R25 2.62014 -0.00001 0.00001 -0.00002 -0.00001 2.62012 R26 2.04790 -0.00001 0.00003 -0.00002 0.00001 2.04791 R27 2.63741 0.00002 -0.00007 0.00006 -0.00001 2.63740 R28 2.61872 -0.00001 0.00002 -0.00004 -0.00002 2.61869 R29 2.06050 -0.00001 0.00002 -0.00002 0.00000 2.06050 R30 2.58835 -0.00002 0.00011 -0.00005 0.00006 2.58841 R31 2.60889 0.00001 0.00000 0.00004 0.00004 2.60894 R32 2.05107 -0.00001 0.00002 -0.00002 0.00000 2.05108 R33 2.65757 -0.00002 0.00010 -0.00007 0.00003 2.65760 R34 2.04442 -0.00001 0.00002 -0.00001 0.00000 2.04443 R35 2.77878 0.00002 -0.00002 0.00004 0.00002 2.77880 R36 2.64727 0.00001 -0.00000 0.00001 0.00001 2.64728 R37 2.64877 0.00001 0.00000 0.00001 0.00001 2.64878 R38 2.61847 -0.00000 -0.00002 -0.00000 -0.00002 2.61845 R39 2.04937 -0.00001 -0.00000 -0.00002 -0.00002 2.04935 R40 2.64701 0.00001 -0.00002 0.00001 -0.00001 2.64700 R41 2.04906 -0.00000 0.00002 -0.00001 0.00001 2.04907 R42 2.64868 0.00000 -0.00003 0.00001 -0.00002 2.64866 R43 2.70170 -0.00001 0.00005 -0.00003 0.00002 2.70172 R44 2.61639 -0.00001 0.00001 -0.00001 0.00000 2.61639 R45 2.04940 -0.00000 0.00001 -0.00001 0.00001 2.04940 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00001 2.04872 A1 1.55439 0.00000 0.00002 0.00001 0.00004 1.55442 A2 1.90733 0.00000 0.00000 0.00003 0.00003 1.90736 A3 1.78743 -0.00001 -0.00001 0.00000 -0.00001 1.78742 A4 1.78574 -0.00001 -0.00003 0.00001 -0.00002 1.78572 A5 1.91619 -0.00000 0.00003 -0.00002 0.00002 1.91621 A6 2.11311 -0.00001 0.00001 -0.00001 0.00000 2.11311 A7 2.25312 0.00001 -0.00005 0.00003 -0.00002 2.25310 A8 1.95691 0.00001 -0.00000 0.00002 0.00002 1.95693 A9 2.01030 0.00001 0.00003 -0.00001 0.00002 2.01032 A10 2.15146 -0.00000 -0.00002 0.00002 -0.00001 2.15146 A11 2.12140 -0.00001 -0.00000 -0.00001 -0.00002 2.12138 A12 1.92510 0.00001 -0.00002 0.00001 -0.00001 1.92509 A13 2.21697 -0.00001 -0.00004 -0.00001 -0.00005 2.21692 A14 2.14112 -0.00000 0.00006 -0.00001 0.00006 2.14118 A15 1.95346 0.00001 -0.00006 0.00005 -0.00001 1.95345 A16 1.87897 -0.00000 -0.00001 0.00001 -0.00000 1.87897 A17 1.90903 -0.00000 -0.00004 0.00001 -0.00003 1.90900 A18 1.92249 -0.00000 0.00001 -0.00001 0.00000 1.92249 A19 1.88537 -0.00001 0.00008 -0.00006 0.00001 1.88538 A20 1.91451 0.00000 0.00002 0.00000 0.00002 1.91453 A21 1.83696 -0.00001 0.00016 -0.00006 0.00010 1.83706 A22 1.95706 0.00000 0.00013 -0.00011 0.00002 1.95708 A23 1.95665 -0.00001 0.00013 -0.00002 0.00011 1.95676 A24 1.93373 0.00001 -0.00009 0.00009 0.00000 1.93373 A25 1.93446 0.00002 -0.00007 0.00018 0.00012 1.93458 A26 1.84707 -0.00002 -0.00025 -0.00008 -0.00033 1.84674 A27 2.09320 -0.00003 0.00009 -0.00015 -0.00006 2.09314 A28 2.12907 0.00002 -0.00008 0.00010 0.00002 2.12910 A29 2.05961 0.00001 -0.00001 0.00005 0.00004 2.05965 A30 2.07196 -0.00000 -0.00005 0.00001 -0.00004 2.07192 A31 2.13927 -0.00001 0.00026 -0.00010 0.00016 2.13943 A32 2.07051 0.00001 -0.00021 0.00008 -0.00013 2.07038 A33 2.06346 0.00000 -0.00002 0.00001 -0.00001 2.06345 A34 2.08997 -0.00000 -0.00003 0.00001 -0.00003 2.08995 A35 2.12869 -0.00000 0.00006 -0.00003 0.00003 2.12872 A36 2.08187 -0.00000 0.00002 -0.00004 -0.00002 2.08185 A37 2.05884 0.00000 0.00005 0.00001 0.00006 2.05890 A38 2.14128 0.00000 -0.00007 0.00002 -0.00005 2.14123 A39 2.06615 0.00000 -0.00006 0.00010 0.00003 2.06618 A40 2.04337 0.00002 -0.00004 0.00010 0.00007 2.04343 A41 2.08504 -0.00002 0.00001 -0.00002 -0.00001 2.08503 A42 2.15420 -0.00000 0.00003 -0.00008 -0.00006 2.15414 A43 2.22794 -0.00002 0.00004 -0.00001 0.00003 2.22796 A44 2.04228 0.00000 0.00006 -0.00002 0.00003 2.04232 A45 2.01295 0.00002 -0.00010 0.00004 -0.00006 2.01289 A46 1.96807 -0.00001 0.00004 -0.00003 0.00000 1.96808 A47 2.19036 -0.00001 0.00009 -0.00003 0.00005 2.19041 A48 2.12343 0.00002 -0.00010 0.00006 -0.00005 2.12339 A49 1.95046 -0.00001 -0.00002 -0.00002 -0.00004 1.95041 A50 2.09919 0.00000 -0.00010 -0.00000 -0.00010 2.09909 A51 2.23351 0.00000 0.00012 0.00002 0.00015 2.23366 A52 1.99491 0.00000 -0.00003 0.00001 -0.00002 1.99489 A53 2.10082 0.00000 -0.00009 0.00000 -0.00009 2.10073 A54 2.18741 -0.00001 0.00012 -0.00001 0.00011 2.18752 A55 2.12183 0.00001 0.00003 0.00003 0.00006 2.12189 A56 2.07972 -0.00001 0.00001 -0.00002 -0.00001 2.07971 A57 2.08164 -0.00001 -0.00004 -0.00001 -0.00005 2.08159 A58 2.10430 0.00000 0.00002 0.00001 0.00003 2.10433 A59 2.10962 -0.00000 0.00003 -0.00000 0.00003 2.10965 A60 2.06925 -0.00000 -0.00005 -0.00001 -0.00006 2.06919 A61 2.08893 -0.00000 0.00002 -0.00001 0.00001 2.08894 A62 2.09925 0.00000 -0.00001 0.00001 -0.00000 2.09925 A63 2.09500 -0.00000 -0.00000 -0.00000 -0.00001 2.09500 A64 2.09805 -0.00000 -0.00002 -0.00000 -0.00003 2.09802 A65 2.09196 -0.00000 0.00002 -0.00000 0.00002 2.09197 A66 2.09318 0.00000 0.00000 0.00001 0.00001 2.09319 A67 2.08799 0.00000 0.00002 0.00000 0.00002 2.08800 A68 2.09444 -0.00000 -0.00001 0.00000 -0.00001 2.09443 A69 2.10076 -0.00000 -0.00000 -0.00000 -0.00001 2.10075 A70 2.10546 0.00000 0.00001 0.00001 0.00002 2.10548 A71 2.07961 -0.00000 0.00002 -0.00002 0.00001 2.07962 A72 2.09811 0.00000 -0.00003 0.00001 -0.00002 2.09809 A73 3.14188 -0.00000 0.00003 -0.00004 -0.00001 3.14187 A74 3.14145 -0.00001 -0.00022 0.00022 -0.00000 3.14144 D1 -0.00633 0.00000 0.00012 -0.00002 0.00010 -0.00623 D2 3.08054 -0.00000 0.00049 -0.00019 0.00030 3.08084 D3 0.00145 -0.00000 0.00002 0.00002 0.00003 0.00149 D4 3.13586 0.00000 0.00028 0.00008 0.00035 3.13621 D5 -2.86324 -0.00001 0.00134 -0.00066 0.00068 -2.86256 D6 -0.75944 0.00000 0.00140 -0.00064 0.00076 -0.75868 D7 1.31548 -0.00002 0.00126 -0.00083 0.00042 1.31590 D8 0.00207 0.00000 -0.00015 0.00018 0.00003 0.00211 D9 3.13609 0.00000 -0.00002 0.00000 -0.00002 3.13608 D10 -0.00503 -0.00000 0.00007 -0.00007 0.00000 -0.00502 D11 3.13807 -0.00000 -0.00000 -0.00003 -0.00003 3.13804 D12 -0.00475 0.00000 -0.00011 0.00016 0.00005 -0.00469 D13 -3.10784 0.00000 0.00009 0.00002 0.00011 -3.10773 D14 0.00164 -0.00001 0.00016 -0.00022 -0.00006 0.00159 D15 -3.13252 -0.00000 0.00003 -0.00004 -0.00001 -3.13253 D16 0.00649 -0.00000 0.00002 -0.00006 -0.00004 0.00645 D17 -3.13653 -0.00000 0.00009 -0.00010 -0.00001 -3.13654 D18 3.10558 0.00000 -0.00019 0.00009 -0.00010 3.10548 D19 -0.03744 0.00000 -0.00012 0.00005 -0.00007 -0.03750 D20 1.78152 0.00000 0.00015 0.00008 0.00023 1.78175 D21 -0.33358 0.00000 0.00018 0.00005 0.00023 -0.33335 D22 -2.41286 -0.00000 0.00018 0.00004 0.00022 -2.41264 D23 -1.31338 0.00000 0.00038 -0.00009 0.00030 -1.31309 D24 2.85470 -0.00000 0.00041 -0.00011 0.00030 2.85499 D25 0.77542 -0.00000 0.00041 -0.00013 0.00029 0.77570 D26 0.00961 -0.00000 -0.00023 0.00002 -0.00021 0.00940 D27 -3.07963 0.00000 -0.00059 0.00019 -0.00040 -3.08004 D28 -0.00863 -0.00000 0.00025 -0.00001 0.00024 -0.00839 D29 -3.14037 0.00000 0.00009 -0.00000 0.00008 -3.14029 D30 1.14854 0.00000 0.00010 -0.00020 -0.00010 1.14844 D31 -0.97054 -0.00000 -0.00010 -0.00009 -0.00019 -0.97073 D32 -3.01565 -0.00000 0.00031 -0.00016 0.00015 -3.01550 D33 -3.04489 0.00000 0.00006 -0.00016 -0.00010 -3.04499 D34 1.11922 -0.00000 -0.00014 -0.00005 -0.00019 1.11903 D35 -0.92589 0.00000 0.00027 -0.00012 0.00015 -0.92575 D36 -0.95409 0.00000 0.00014 -0.00020 -0.00007 -0.95416 D37 -3.07317 -0.00000 -0.00006 -0.00009 -0.00015 -3.07332 D38 1.16490 -0.00000 0.00035 -0.00016 0.00018 1.16508 D39 -0.04294 -0.00001 0.00022 -0.00001 0.00021 -0.04273 D40 -3.12864 -0.00001 0.00018 -0.00009 0.00009 -3.12855 D41 2.00381 -0.00001 0.00044 -0.00009 0.00035 2.00416 D42 -1.08189 -0.00001 0.00039 -0.00017 0.00022 -1.08167 D43 -2.18133 0.00001 0.00015 0.00014 0.00029 -2.18104 D44 1.01615 0.00001 0.00011 0.00005 0.00016 1.01632 D45 0.10194 0.00000 -0.00114 0.00009 -0.00105 0.10089 D46 -3.03362 0.00000 -0.00073 0.00012 -0.00062 -3.03424 D47 -1.94502 0.00001 -0.00138 0.00006 -0.00132 -1.94634 D48 1.20260 0.00001 -0.00097 0.00009 -0.00088 1.20172 D49 2.24060 -0.00001 -0.00108 -0.00010 -0.00118 2.23942 D50 -0.89497 -0.00001 -0.00067 -0.00008 -0.00074 -0.89571 D51 -3.11005 0.00000 -0.00012 0.00008 -0.00004 -3.11009 D52 -0.02721 0.00000 -0.00020 0.00005 -0.00015 -0.02735 D53 -0.02215 0.00000 -0.00008 0.00017 0.00008 -0.02207 D54 3.06069 0.00000 -0.00016 0.00013 -0.00003 3.06067 D55 0.05295 -0.00000 0.00021 -0.00012 0.00009 0.05304 D56 -3.12570 -0.00001 0.00022 -0.00012 0.00009 -3.12561 D57 -3.03378 -0.00000 0.00016 -0.00020 -0.00003 -3.03381 D58 0.07075 -0.00001 0.00017 -0.00020 -0.00003 0.07073 D59 3.13770 0.00000 -0.00009 0.00008 -0.00001 3.13769 D60 -0.05366 -0.00000 -0.00004 -0.00006 -0.00010 -0.05376 D61 0.05252 0.00001 -0.00004 0.00012 0.00008 0.05260 D62 -3.13885 0.00000 0.00002 -0.00002 -0.00000 -3.13885 D63 -3.10778 -0.00001 0.00014 -0.00018 -0.00004 -3.10782 D64 0.08505 -0.00000 0.00019 -0.00010 0.00009 0.08515 D65 0.08432 -0.00000 0.00008 -0.00004 0.00005 0.08437 D66 -3.00603 0.00000 0.00013 0.00004 0.00018 -3.00585 D67 -0.03636 0.00000 0.00000 0.00002 0.00002 -0.03634 D68 3.05146 -0.00000 -0.00005 -0.00007 -0.00012 3.05134 D69 3.06276 0.00000 -0.00012 0.00011 -0.00001 3.06275 D70 -0.04093 0.00000 -0.00013 0.00011 -0.00002 -0.04096 D71 0.08037 0.00001 0.00034 0.00029 0.00064 0.08101 D72 -3.12051 0.00000 0.00075 0.00011 0.00085 -3.11966 D73 -3.06716 0.00001 -0.00006 0.00027 0.00021 -3.06695 D74 0.01514 0.00000 0.00034 0.00008 0.00042 0.01556 D75 0.00372 0.00000 -0.00016 -0.00001 -0.00016 0.00356 D76 3.13490 0.00000 0.00002 -0.00001 0.00000 3.13491 D77 -3.12999 -0.00000 -0.00044 -0.00007 -0.00051 -3.13051 D78 0.00119 -0.00000 -0.00027 -0.00008 -0.00035 0.00084 D79 -3.07568 -0.00001 -0.00432 -0.00018 -0.00451 -3.08018 D80 0.06619 -0.00001 -0.00413 -0.00020 -0.00433 0.06186 D81 0.07691 -0.00001 -0.00450 -0.00018 -0.00468 0.07223 D82 -3.06440 -0.00001 -0.00431 -0.00020 -0.00451 -3.06891 D83 -3.13865 -0.00000 0.00006 -0.00002 0.00004 -3.13862 D84 0.00848 -0.00000 -0.00027 -0.00003 -0.00030 0.00818 D85 0.00267 -0.00000 -0.00014 -0.00000 -0.00014 0.00253 D86 -3.13338 -0.00000 -0.00047 -0.00001 -0.00047 -3.13386 D87 3.13891 0.00000 -0.00006 0.00002 -0.00004 3.13887 D88 -0.00131 -0.00000 -0.00009 0.00001 -0.00007 -0.00139 D89 -0.00241 0.00000 0.00013 -0.00000 0.00013 -0.00228 D90 3.14055 0.00000 0.00010 -0.00001 0.00010 3.14064 D91 -0.00091 -0.00000 0.00006 0.00000 0.00006 -0.00085 D92 -3.14080 -0.00000 -0.00004 -0.00001 -0.00005 -3.14085 D93 3.13527 0.00000 0.00038 0.00001 0.00039 3.13566 D94 -0.00463 0.00000 0.00028 0.00000 0.00028 -0.00435 D95 -0.00114 0.00000 0.00003 -0.00000 0.00003 -0.00111 D96 3.14094 0.00000 -0.00004 0.00000 -0.00004 3.14090 D97 3.13876 0.00000 0.00013 0.00001 0.00014 3.13890 D98 -0.00234 0.00000 0.00006 0.00001 0.00007 -0.00227 D99 0.00139 -0.00000 -0.00004 0.00000 -0.00003 0.00136 D100 -3.14102 0.00000 -0.00001 0.00000 -0.00000 -3.14103 D101 -3.14069 -0.00000 0.00003 -0.00000 0.00003 -3.14066 D102 0.00008 -0.00000 0.00006 0.00000 0.00006 0.00014 D103 0.00040 0.00000 -0.00004 -0.00000 -0.00004 0.00036 D104 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14060 D105 -3.14037 -0.00000 -0.00007 -0.00000 -0.00007 -3.14044 D106 -0.00016 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.020507 0.000006 NO RMS Displacement 0.003368 0.000004 NO Predicted change in Energy=-9.172374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193464 5.357475 7.721275 2 9 0 -0.345603 7.422350 1.464045 3 9 0 2.953198 10.149563 4.815394 4 8 0 2.725925 5.925848 5.047415 5 1 0 1.781190 5.734064 4.977058 6 7 0 5.157688 6.085490 1.634114 7 7 0 4.907699 8.147700 2.527447 8 7 0 4.745404 7.197063 3.472858 9 7 0 1.881701 7.728250 8.746419 10 7 0 -0.100261 9.145320 15.944887 11 6 0 5.153313 7.430860 1.446684 12 6 0 4.892783 5.977687 2.922925 13 6 0 4.412667 7.547269 4.829837 14 6 0 2.912158 7.317044 5.135033 15 6 0 2.014552 8.095709 4.121965 16 6 0 1.195058 7.393441 3.233066 17 6 0 0.437000 8.109003 2.318884 18 6 0 0.421231 9.504482 2.303591 19 6 0 1.259749 10.201183 3.159046 20 6 0 2.046702 9.487525 4.023656 21 6 0 2.560652 7.842328 6.470809 22 6 0 2.203119 7.121995 7.593003 23 6 0 1.763401 5.505048 9.339406 24 6 0 1.640782 6.851836 9.725315 25 6 0 1.270148 7.321248 11.068665 26 6 0 1.082899 6.428534 12.131897 27 6 0 0.730318 6.893472 13.388667 28 6 0 0.560801 8.268149 13.597419 29 6 0 0.747975 9.170206 12.541119 30 6 0 1.099911 8.694950 11.289237 31 6 0 0.196210 8.751868 14.892446 32 1 0 5.342759 7.897260 0.489157 33 1 0 4.800200 5.065236 3.493850 34 1 0 1.169010 6.310730 3.194579 35 1 0 -0.293165 10.000595 1.646009 36 1 0 2.576191 8.920305 6.596423 37 1 0 1.609994 4.622193 9.945593 38 1 0 1.214786 5.361216 11.992203 39 1 0 0.587249 6.198328 14.208459 40 1 0 0.616364 10.233891 12.706608 41 1 0 1.246150 9.384254 10.465332 42 1 0 4.667545 8.595228 4.972126 43 1 0 4.996085 6.929803 5.517076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061409 0.000000 3 F 5.655568 5.436113 0.000000 4 O 2.784976 4.951197 4.236185 0.000000 5 H 2.800449 4.440137 4.571255 0.966569 0.000000 6 N 6.809563 5.665892 5.612219 4.193993 4.764400 7 N 6.490631 5.408710 3.614171 4.005872 4.647720 8 N 5.286353 5.477631 3.705626 2.858936 3.631742 9 N 2.601671 7.621511 4.739601 4.200476 4.265555 10 N 9.340061 14.585048 11.584375 11.709280 11.639150 11 C 7.240865 5.498951 4.855930 4.595926 5.168546 12 C 5.540320 5.626373 4.974734 3.035032 3.736419 13 C 4.252114 5.829691 2.983654 2.349776 3.199072 14 C 3.323414 4.909200 2.850792 1.406338 1.951889 15 C 4.526032 3.617774 2.362249 2.463900 2.522500 16 C 5.028518 2.346041 3.631946 2.790922 2.477618 17 C 6.312044 1.347112 4.089951 4.177347 3.809602 18 C 7.049098 2.372372 3.624382 5.064268 4.817984 19 C 6.719171 3.629339 2.369372 4.898378 4.851002 20 C 5.545380 4.066901 1.373637 3.767622 3.881745 21 C 2.805884 5.804342 2.866675 2.392961 2.698819 22 C 1.769202 6.644571 4.176590 2.860789 2.991244 23 C 1.680797 8.375276 6.591951 4.418677 4.368391 24 C 2.560224 8.515855 6.058446 4.890576 4.880069 25 C 3.989228 9.740103 7.066500 6.349952 6.315694 26 C 4.672698 10.808855 8.418747 7.289864 7.222300 27 C 6.051398 11.984738 9.436331 8.631062 8.555918 28 C 6.757713 12.196545 9.294475 9.125608 9.067611 29 C 6.313261 11.267320 8.093762 8.402009 8.371955 30 C 5.006491 10.012164 6.889211 7.019416 7.005326 31 C 8.181480 13.504930 10.540470 10.550378 10.484952 32 H 8.286863 5.790804 5.431316 5.613555 6.124169 33 H 4.975098 6.012935 5.568508 2.730720 3.429527 34 H 4.738057 2.554310 4.532882 2.450535 1.970924 35 H 8.040569 2.585190 4.539391 6.106393 5.796734 36 H 3.755733 6.092788 2.196651 3.374704 3.661489 37 H 2.414263 9.143407 7.659958 5.190083 5.094301 38 H 4.381627 10.840904 8.800962 7.129687 7.047843 39 H 6.735764 12.836999 10.461341 9.411318 9.319861 40 H 7.149841 11.628645 8.230381 9.037296 9.019490 41 H 4.964091 9.349113 5.951597 6.595766 6.612964 42 H 4.915480 6.230082 2.319377 3.301688 4.064151 43 H 3.896843 6.723340 3.877190 2.526288 3.472313 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 2.187819 1.350502 0.000000 9 N 8.000976 6.928796 6.024400 0.000000 10 N 15.550138 14.356275 13.521379 7.599619 0.000000 11 C 1.358370 1.319937 2.080007 8.004874 15.515712 12 C 1.320163 2.205807 1.345743 6.785585 14.301604 13 C 3.592283 2.430345 1.440399 4.666707 12.102257 14 C 4.337691 3.386987 2.477502 3.777967 11.369706 15 C 4.484382 3.303860 2.947280 4.640931 12.056351 16 C 4.468760 3.853637 3.563850 5.566025 12.897183 17 C 5.181545 4.475729 4.552542 6.598889 13.675912 18 C 5.879773 4.692480 5.038834 6.840906 13.655985 19 C 5.870117 4.233586 4.612268 6.141739 12.901248 20 C 5.192493 3.495580 3.582260 5.042496 12.117851 21 C 5.764086 4.599129 3.765265 2.377475 9.926551 22 C 6.731432 5.833240 4.841947 1.342096 8.896818 23 C 8.439764 7.954433 6.794972 2.303965 7.768990 24 C 8.855701 8.010076 6.989355 1.335808 6.853786 25 C 10.278658 9.320258 8.353988 2.435668 5.383568 26 C 11.266100 10.479985 9.433108 3.713329 4.829047 27 C 12.586657 11.704261 10.702166 4.855204 3.506414 28 C 13.000617 11.893457 11.007492 5.056528 2.591725 29 C 12.162393 10.891394 10.104756 4.214775 3.507957 30 C 10.793342 9.569102 8.753803 2.830483 4.828905 31 C 14.405179 13.245994 12.390301 6.454636 1.162038 32 H 2.151206 2.099195 3.122432 8.954878 16.433615 33 H 2.151124 3.232194 2.132635 6.572576 13.988922 34 H 4.288978 4.218688 3.695081 5.774099 13.123122 35 H 6.711183 5.590988 6.048500 7.765914 14.325734 36 H 6.270950 4.752833 4.175130 2.554563 9.726655 37 H 9.154673 8.850591 7.639178 3.340574 7.705530 38 H 11.106802 10.534881 9.402916 4.072191 5.627833 39 H 13.379678 12.606046 11.555988 5.818089 3.488928 40 H 12.666214 11.242023 10.560939 4.854113 3.490700 41 H 10.206486 8.828705 8.119315 2.470007 5.647605 42 H 4.204919 2.496880 2.051519 4.770520 11.976480 43 H 3.976980 3.229392 2.076800 4.556924 11.816112 11 12 13 14 15 11 C 0.000000 12 C 2.087791 0.000000 13 C 3.465231 2.516031 0.000000 14 C 4.317366 3.257326 1.548443 0.000000 15 C 4.177436 3.769340 2.559848 1.561512 0.000000 16 C 4.342850 3.971614 3.595323 2.563542 1.398175 17 C 4.843988 4.976081 4.735647 3.832009 2.395819 18 C 5.237061 5.728581 5.113136 4.359663 2.798178 19 C 5.076093 5.576075 4.446987 3.866941 2.435152 20 C 4.530087 4.650887 3.164223 2.587501 1.395655 21 C 5.668600 4.637154 2.491949 1.477760 2.424766 22 C 6.824682 5.509389 3.563433 2.565619 3.609955 23 C 8.803142 7.154554 5.614757 4.720140 5.830633 24 C 9.011596 7.590267 5.668570 4.785761 5.751908 25 C 10.376584 9.015638 6.989241 6.156639 7.029265 26 C 11.478096 9.976153 8.103024 7.286408 8.234467 27 C 12.746083 11.300289 9.340274 8.547650 9.432200 28 C 13.016627 11.745514 9.603491 8.834334 9.587875 29 C 12.063118 10.949031 8.690672 7.935239 8.581429 30 C 10.719321 9.579383 7.349516 6.561791 7.250203 31 C 14.391193 13.153832 10.976596 10.229477 10.942585 32 H 1.081793 3.132166 4.452984 5.275285 4.930886 33 H 3.148294 1.080322 2.845265 3.365832 4.163907 34 H 4.492717 3.748493 3.837240 2.795818 2.182003 35 H 6.025562 6.686431 6.188734 5.445074 3.883879 36 H 5.948094 5.245969 2.894598 2.195218 2.668022 37 H 9.626794 7.869684 6.525489 5.665628 6.792909 38 H 11.445671 9.806095 8.142774 7.329879 8.370049 39 H 13.609959 12.080960 10.218220 9.433122 10.362172 40 H 12.459004 11.494498 9.147315 8.432521 8.956721 41 H 10.020862 9.043811 6.720130 5.954916 6.518365 42 H 3.744390 3.331887 1.087853 2.177539 2.830311 43 H 4.104129 2.765287 1.092676 2.153756 3.492164 16 17 18 19 20 16 C 0.000000 17 C 1.386509 0.000000 18 C 2.432946 1.395652 0.000000 19 C 2.809463 2.400001 1.385752 0.000000 20 C 2.394895 2.719874 2.366658 1.369727 0.000000 21 C 3.542502 4.671133 4.970471 4.268995 2.993222 22 C 4.483182 5.648866 6.068711 5.480084 4.284908 23 C 6.416886 7.604449 8.203632 7.778444 6.648126 24 C 6.530031 7.608204 7.975326 7.381002 6.294485 25 C 7.836292 8.824588 9.072690 8.417613 7.411339 26 C 8.951693 9.976792 10.319634 9.735307 8.719513 27 C 10.178516 11.140181 11.392621 10.764125 9.806397 28 C 10.420519 11.280337 11.362154 10.638834 9.764821 29 C 9.486656 10.281875 10.248194 9.452414 8.621750 30 C 8.161181 9.013879 9.047529 8.270084 7.369753 31 C 11.780669 12.592287 12.613339 11.870311 11.049711 32 H 4.998629 5.240153 5.486053 5.395122 5.087791 33 H 4.299488 5.448172 6.348149 6.246987 5.236324 34 H 1.083708 2.129898 3.398983 3.891674 3.398492 35 H 3.395705 2.136358 1.090369 2.177398 3.375119 36 H 3.943478 4.850947 4.838752 3.897336 2.687234 37 H 7.273926 8.467611 9.146043 8.792327 7.676686 38 H 8.991819 10.086049 10.567194 10.072337 9.012006 39 H 11.056988 12.043058 12.356541 11.771348 10.801807 40 H 9.907121 10.604345 10.430383 9.569271 8.831568 41 H 7.501441 8.285264 8.204204 7.351827 6.492052 42 H 4.065315 5.017331 5.096960 4.180840 2.926535 43 H 4.458640 5.692469 6.155059 5.497494 4.179845 21 22 23 24 25 21 C 0.000000 22 C 1.380590 0.000000 23 C 3.785146 2.420287 0.000000 24 C 3.524067 2.221702 1.406342 0.000000 25 C 4.803874 3.604215 2.555821 1.470479 0.000000 26 C 6.019176 4.726239 3.018926 2.506403 1.400879 27 C 7.218533 5.984236 4.403578 3.775027 2.420086 28 C 7.414129 6.329604 5.216479 4.262100 2.791844 29 C 6.472846 5.549457 4.971463 3.755090 2.420626 30 C 5.106661 4.165742 3.797043 2.476987 1.401674 31 C 8.794420 7.743774 6.620738 5.691762 4.221530 32 H 6.597218 7.805319 9.841818 10.005206 11.350944 33 H 4.646515 5.270497 6.601977 7.211450 8.656136 34 H 3.875067 4.590607 6.225859 6.570074 7.939308 35 H 6.006753 7.062897 9.144822 8.884257 9.920146 36 H 1.085383 2.089564 4.455173 3.865685 4.925818 37 H 4.831888 3.483602 1.081864 2.240709 2.943074 38 H 6.201054 4.840465 2.712748 2.746307 2.167421 39 H 8.152809 6.872296 5.056842 4.651407 3.403764 40 H 6.955935 6.192790 5.917406 4.623401 3.404964 41 H 4.479025 3.779402 4.072284 2.667677 2.149553 42 H 2.692937 3.887520 6.087396 5.898603 7.094584 43 H 2.770134 3.485265 5.204841 5.382695 6.697460 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.409258 1.400732 0.000000 29 C 2.792204 2.429438 1.401610 0.000000 30 C 2.418059 2.790973 2.408423 1.384534 0.000000 31 C 3.715471 2.449542 1.429687 2.451160 3.715242 32 H 12.484268 13.736068 13.958195 12.960796 11.630984 33 H 9.502250 10.854206 11.415484 10.729603 9.361358 34 H 8.938509 10.220151 10.602853 9.783236 8.438767 35 H 11.162751 12.189822 12.106479 10.976199 9.830424 36 H 6.251425 7.324608 7.314441 6.224487 4.924702 37 H 2.884549 4.217499 5.265894 5.307001 4.318902 38 H 1.084470 2.128997 3.384475 3.876548 3.408980 39 H 2.147272 1.084321 2.158293 3.411439 3.875281 40 H 3.876685 3.411244 2.158882 1.084497 2.147346 41 H 3.397112 3.875044 3.394903 2.145435 1.084134 42 H 8.294973 9.446475 9.558662 8.543026 7.255609 43 H 7.701957 8.953213 9.314229 8.508997 7.184272 31 32 33 34 35 31 C 0.000000 32 H 15.319009 0.000000 33 H 12.834171 4.164482 0.000000 34 H 11.989395 5.220782 3.850501 0.000000 35 H 13.314162 6.125844 7.329028 4.260414 0.000000 36 H 8.632304 6.782272 5.425287 4.512493 5.822958 37 H 6.597299 10.681000 7.211011 6.972934 10.071361 38 H 4.576617 12.481656 9.228478 8.848834 11.438597 39 H 2.672324 14.619182 11.568738 11.029807 13.154753 40 H 2.674099 13.306568 11.361971 10.304141 11.100385 41 H 4.593650 10.886570 8.937938 7.894071 8.973841 42 H 10.882560 4.586946 3.829326 4.540744 6.135695 43 H 10.689072 5.131874 2.758337 4.519264 7.238169 36 37 38 39 40 36 H 0.000000 37 H 5.533918 0.000000 38 H 6.605678 2.211551 0.000000 39 H 8.325151 4.658566 2.450785 0.000000 40 H 6.549869 6.332587 4.960992 4.306062 0.000000 41 H 4.117367 4.804137 4.303156 4.959363 2.478272 42 H 2.667917 7.061798 8.465333 10.378044 8.883665 43 H 3.314057 6.033442 7.660675 9.773076 9.043689 41 42 43 41 H 0.000000 42 H 6.519495 0.000000 43 H 6.676194 1.782849 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168977 0.0585002 0.0553729 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 2805.6352159561 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.004594 -0.002610 0.001539 Rot= 1.000000 0.000045 -0.000013 -0.000170 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3248 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303595 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0070 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 0.000009899 -0.000022314 -0.000010774 2 9 0.000002092 0.000009001 0.000018375 3 9 0.000025550 0.000031288 0.000023965 4 8 -0.000028346 -0.000010894 -0.000014301 5 1 0.000021814 0.000001135 0.000020407 6 7 -0.000002813 -0.000016180 0.000033279 7 7 0.000000561 0.000002338 -0.000001140 8 7 -0.000017044 0.000007235 0.000021152 9 7 -0.000001491 -0.000021170 -0.000029563 10 7 -0.000007624 0.000006649 0.000017989 11 6 -0.000002186 0.000004206 -0.000000879 12 6 0.000009824 -0.000011297 -0.000052718 13 6 0.000014637 -0.000013199 -0.000017547 14 6 0.000070767 0.000029078 -0.000011112 15 6 -0.000031434 0.000004163 -0.000012514 16 6 -0.000012692 0.000007884 -0.000002439 17 6 0.000000601 -0.000049198 -0.000018985 18 6 0.000004261 0.000049401 0.000012817 19 6 0.000026215 -0.000018263 0.000017826 20 6 -0.000065264 -0.000016531 -0.000050294 21 6 -0.000031082 -0.000001459 0.000023429 22 6 -0.000016314 0.000049343 0.000012356 23 6 -0.000011326 0.000030414 0.000025229 24 6 0.000014376 -0.000034978 -0.000018613 25 6 -0.000003093 -0.000015178 0.000014614 26 6 -0.000001077 -0.000002495 0.000000898 27 6 0.000002117 -0.000016779 0.000006749 28 6 -0.000011021 0.000014917 0.000026661 29 6 0.000003659 0.000006224 -0.000014614 30 6 0.000002929 0.000016026 0.000012793 31 6 0.000024634 -0.000015465 -0.000036216 32 1 -0.000004460 0.000000658 0.000004856 33 1 -0.000001032 0.000006304 -0.000001723 34 1 0.000012034 0.000007624 0.000014581 35 1 0.000004422 -0.000008870 0.000002757 36 1 0.000005334 -0.000008212 -0.000013381 37 1 0.000006311 0.000004504 -0.000002134 38 1 -0.000002149 0.000008870 0.000003872 39 1 0.000001918 0.000004046 -0.000003381 40 1 0.000002859 -0.000003213 -0.000000804 41 1 0.000001545 -0.000004227 0.000000471 42 1 -0.000004419 -0.000014001 -0.000001887 43 1 -0.000013491 0.000002611 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070767 RMS 0.000019339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046196 RMS 0.000010578 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= -1.16D-07 DEPred=-9.17D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.64D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00253 0.00799 0.00999 0.01183 Eigenvalues --- 0.01230 0.01487 0.01566 0.01723 0.01794 Eigenvalues --- 0.01813 0.01887 0.02038 0.02049 0.02074 Eigenvalues --- 0.02077 0.02132 0.02138 0.02143 0.02162 Eigenvalues --- 0.02179 0.02181 0.02197 0.02209 0.02215 Eigenvalues --- 0.02268 0.02286 0.02302 0.02390 0.02464 Eigenvalues --- 0.02485 0.02526 0.02575 0.03769 0.04552 Eigenvalues --- 0.05519 0.06129 0.06556 0.06968 0.07482 Eigenvalues --- 0.08495 0.08537 0.09416 0.11711 0.12922 Eigenvalues --- 0.15822 0.15902 0.15968 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16012 0.16067 0.16274 Eigenvalues --- 0.16772 0.18073 0.20188 0.22039 0.22249 Eigenvalues --- 0.22970 0.23083 0.23488 0.23598 0.23770 Eigenvalues --- 0.23861 0.24028 0.24834 0.24896 0.24947 Eigenvalues --- 0.25007 0.25087 0.25315 0.25866 0.27443 Eigenvalues --- 0.27784 0.28496 0.31522 0.32860 0.34365 Eigenvalues --- 0.34500 0.34759 0.34969 0.35227 0.35326 Eigenvalues --- 0.35369 0.35416 0.35444 0.35542 0.35765 Eigenvalues --- 0.35813 0.35888 0.36301 0.37288 0.39079 Eigenvalues --- 0.40063 0.41230 0.41747 0.42250 0.42470 Eigenvalues --- 0.43357 0.44613 0.45414 0.45600 0.46510 Eigenvalues --- 0.46704 0.46859 0.47237 0.47571 0.48600 Eigenvalues --- 0.49359 0.49855 0.51754 0.52327 0.53721 Eigenvalues --- 0.54078 0.54470 0.55505 0.57232 0.59955 Eigenvalues --- 0.65124 0.70495 1.28002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.95446901D-07. 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: 1.93166 -0.54561 -0.38605 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00420322 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00001053 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 3.34331 0.00002 -0.00018 0.00008 -0.00010 3.34321 R2 3.17625 0.00001 0.00006 0.00002 0.00008 3.17633 R3 2.54567 -0.00002 0.00002 -0.00003 -0.00001 2.54566 R4 2.59580 0.00005 -0.00012 0.00005 -0.00007 2.59573 R5 1.82655 -0.00002 0.00003 -0.00003 0.00000 1.82655 R6 2.65759 0.00001 -0.00017 0.00003 -0.00014 2.65745 R7 2.56695 0.00001 -0.00005 0.00002 -0.00003 2.56692 R8 2.49475 -0.00003 0.00004 -0.00004 -0.00001 2.49474 R9 2.55208 -0.00000 -0.00002 0.00000 -0.00002 2.55206 R10 2.49432 -0.00000 0.00003 -0.00001 0.00002 2.49434 R11 2.54309 0.00002 -0.00001 0.00002 0.00001 2.54309 R12 2.72196 -0.00001 0.00004 -0.00003 0.00000 2.72196 R13 2.53619 -0.00002 0.00002 -0.00005 -0.00002 2.53617 R14 2.52431 0.00002 0.00000 0.00002 0.00002 2.52433 R15 2.19593 0.00002 -0.00001 0.00001 -0.00000 2.19593 R16 2.04429 -0.00001 0.00001 -0.00001 -0.00000 2.04429 R17 2.04151 -0.00001 0.00000 -0.00000 -0.00000 2.04151 R18 2.92613 -0.00001 0.00000 -0.00006 -0.00006 2.92608 R19 2.05574 -0.00001 0.00000 -0.00002 -0.00001 2.05573 R20 2.06486 -0.00001 0.00002 -0.00001 0.00001 2.06486 R21 2.95083 0.00002 0.00018 0.00005 0.00022 2.95105 R22 2.79256 0.00001 -0.00008 0.00003 -0.00006 2.79251 R23 2.64217 -0.00002 0.00007 -0.00002 0.00004 2.64221 R24 2.63741 0.00000 -0.00001 -0.00001 -0.00002 2.63739 R25 2.62012 -0.00001 -0.00001 -0.00001 -0.00002 2.62010 R26 2.04791 -0.00001 0.00002 -0.00002 0.00000 2.04791 R27 2.63740 0.00003 -0.00003 0.00005 0.00002 2.63742 R28 2.61869 -0.00001 -0.00002 -0.00003 -0.00005 2.61864 R29 2.06050 -0.00001 0.00001 -0.00002 -0.00001 2.06049 R30 2.58841 -0.00004 0.00009 -0.00006 0.00003 2.58844 R31 2.60894 0.00000 0.00005 0.00001 0.00006 2.60899 R32 2.05108 -0.00001 0.00001 -0.00001 -0.00000 2.05108 R33 2.65760 -0.00003 0.00006 -0.00007 -0.00001 2.65759 R34 2.04443 -0.00001 0.00001 -0.00001 0.00000 2.04443 R35 2.77880 0.00002 0.00002 0.00002 0.00004 2.77885 R36 2.64728 0.00000 0.00001 -0.00001 0.00000 2.64728 R37 2.64878 0.00001 0.00001 0.00001 0.00002 2.64880 R38 2.61845 0.00000 -0.00002 0.00001 -0.00002 2.61843 R39 2.04935 -0.00001 -0.00002 -0.00001 -0.00003 2.04933 R40 2.64700 0.00001 -0.00001 0.00001 -0.00000 2.64700 R41 2.04907 -0.00001 0.00001 -0.00001 0.00000 2.04908 R42 2.64866 0.00001 -0.00002 0.00001 -0.00001 2.64865 R43 2.70172 -0.00002 0.00003 -0.00003 -0.00000 2.70172 R44 2.61639 -0.00001 0.00001 -0.00001 -0.00000 2.61639 R45 2.04940 -0.00000 0.00001 -0.00001 0.00000 2.04940 R46 2.04872 -0.00000 -0.00001 -0.00000 -0.00001 2.04871 A1 1.55442 -0.00000 0.00005 -0.00002 0.00002 1.55445 A2 1.90736 0.00000 0.00003 0.00000 0.00004 1.90740 A3 1.78742 -0.00000 -0.00001 0.00000 -0.00001 1.78741 A4 1.78572 -0.00000 -0.00003 -0.00001 -0.00003 1.78568 A5 1.91621 -0.00001 0.00002 -0.00000 0.00002 1.91623 A6 2.11311 -0.00001 0.00001 -0.00003 -0.00003 2.11308 A7 2.25310 0.00002 -0.00003 0.00004 0.00000 2.25310 A8 1.95693 0.00001 0.00003 0.00000 0.00003 1.95696 A9 2.01032 0.00000 0.00003 0.00000 0.00003 2.01035 A10 2.15146 0.00000 -0.00001 0.00001 0.00000 2.15146 A11 2.12138 -0.00001 -0.00002 -0.00002 -0.00003 2.12135 A12 1.92509 0.00001 -0.00001 0.00000 -0.00001 1.92508 A13 2.21692 -0.00000 -0.00006 0.00002 -0.00004 2.21687 A14 2.14118 -0.00001 0.00007 -0.00002 0.00005 2.14123 A15 1.95345 0.00001 -0.00002 0.00000 -0.00001 1.95344 A16 1.87897 -0.00000 -0.00001 0.00000 -0.00001 1.87896 A17 1.90900 0.00000 -0.00004 0.00004 -0.00000 1.90900 A18 1.92249 -0.00000 0.00000 -0.00001 -0.00000 1.92249 A19 1.88538 -0.00001 0.00003 -0.00004 -0.00001 1.88537 A20 1.91453 0.00000 0.00003 0.00001 0.00004 1.91457 A21 1.83706 -0.00001 0.00014 -0.00008 0.00006 1.83712 A22 1.95708 0.00001 0.00005 -0.00001 0.00003 1.95711 A23 1.95676 -0.00001 0.00013 -0.00006 0.00008 1.95683 A24 1.93373 0.00001 -0.00002 0.00008 0.00006 1.93379 A25 1.93458 0.00003 0.00010 0.00016 0.00026 1.93484 A26 1.84674 -0.00002 -0.00039 -0.00008 -0.00047 1.84627 A27 2.09314 -0.00002 -0.00004 -0.00002 -0.00006 2.09309 A28 2.12910 0.00002 0.00001 0.00000 0.00001 2.12911 A29 2.05965 0.00000 0.00004 0.00001 0.00005 2.05970 A30 2.07192 0.00000 -0.00005 0.00002 -0.00003 2.07189 A31 2.13943 -0.00002 0.00023 -0.00010 0.00012 2.13955 A32 2.07038 0.00002 -0.00018 0.00008 -0.00010 2.07027 A33 2.06345 0.00001 -0.00002 0.00003 0.00001 2.06346 A34 2.08995 0.00001 -0.00003 0.00001 -0.00003 2.08992 A35 2.12872 -0.00001 0.00005 -0.00003 0.00001 2.12874 A36 2.08185 0.00000 -0.00001 -0.00001 -0.00002 2.08183 A37 2.05890 -0.00001 0.00007 -0.00003 0.00004 2.05894 A38 2.14123 0.00001 -0.00007 0.00004 -0.00003 2.14120 A39 2.06618 -0.00000 0.00002 0.00004 0.00006 2.06624 A40 2.04343 0.00001 0.00006 0.00002 0.00008 2.04351 A41 2.08503 -0.00002 -0.00001 -0.00000 -0.00001 2.08501 A42 2.15414 0.00001 -0.00005 -0.00002 -0.00007 2.15407 A43 2.22796 -0.00002 0.00004 -0.00003 0.00000 2.22797 A44 2.04232 -0.00000 0.00005 -0.00004 0.00001 2.04233 A45 2.01289 0.00002 -0.00009 0.00007 -0.00002 2.01288 A46 1.96808 -0.00001 0.00001 -0.00001 0.00000 1.96808 A47 2.19041 -0.00002 0.00008 -0.00006 0.00002 2.19043 A48 2.12339 0.00003 -0.00007 0.00006 -0.00001 2.12337 A49 1.95041 0.00000 -0.00005 0.00001 -0.00004 1.95038 A50 2.09909 -0.00000 -0.00013 -0.00001 -0.00014 2.09895 A51 2.23366 -0.00000 0.00018 -0.00000 0.00018 2.23384 A52 1.99489 0.00000 -0.00003 0.00002 -0.00001 1.99488 A53 2.10073 0.00001 -0.00011 -0.00000 -0.00011 2.10062 A54 2.18752 -0.00001 0.00014 -0.00001 0.00013 2.18765 A55 2.12189 0.00001 0.00007 0.00003 0.00010 2.12199 A56 2.07971 -0.00001 -0.00001 -0.00002 -0.00003 2.07967 A57 2.08159 -0.00000 -0.00006 -0.00000 -0.00006 2.08152 A58 2.10433 0.00000 0.00004 0.00000 0.00004 2.10437 A59 2.10965 0.00000 0.00004 0.00000 0.00004 2.10969 A60 2.06919 -0.00000 -0.00008 -0.00001 -0.00008 2.06911 A61 2.08894 -0.00000 0.00001 0.00000 0.00001 2.08896 A62 2.09925 0.00000 -0.00001 0.00000 -0.00000 2.09924 A63 2.09500 0.00000 -0.00001 -0.00001 -0.00001 2.09498 A64 2.09802 -0.00000 -0.00003 -0.00001 -0.00004 2.09799 A65 2.09197 -0.00000 0.00002 -0.00001 0.00001 2.09199 A66 2.09319 0.00000 0.00001 0.00001 0.00002 2.09321 A67 2.08800 -0.00000 0.00002 -0.00000 0.00002 2.08803 A68 2.09443 0.00000 -0.00002 -0.00000 -0.00002 2.09441 A69 2.10075 -0.00000 -0.00001 0.00000 -0.00000 2.10075 A70 2.10548 0.00000 0.00002 0.00001 0.00003 2.10551 A71 2.07962 -0.00001 0.00001 -0.00002 -0.00001 2.07961 A72 2.09809 0.00000 -0.00003 0.00002 -0.00001 2.09807 A73 3.14187 -0.00000 -0.00000 -0.00002 -0.00002 3.14185 A74 3.14144 -0.00001 0.00001 -0.00007 -0.00006 3.14138 D1 -0.00623 0.00000 0.00010 -0.00001 0.00009 -0.00613 D2 3.08084 -0.00000 0.00041 -0.00016 0.00025 3.08109 D3 0.00149 -0.00000 0.00007 -0.00000 0.00007 0.00155 D4 3.13621 0.00000 0.00044 0.00006 0.00050 3.13671 D5 -2.86256 -0.00001 0.00104 -0.00067 0.00037 -2.86219 D6 -0.75868 0.00000 0.00113 -0.00063 0.00050 -0.75818 D7 1.31590 -0.00003 0.00075 -0.00078 -0.00002 1.31588 D8 0.00211 0.00000 0.00002 -0.00002 -0.00001 0.00210 D9 3.13608 0.00000 -0.00001 0.00002 0.00001 3.13609 D10 -0.00502 -0.00000 -0.00000 -0.00000 -0.00001 -0.00503 D11 3.13804 0.00000 -0.00003 0.00003 -0.00000 3.13804 D12 -0.00469 0.00000 0.00002 -0.00004 -0.00002 -0.00471 D13 -3.10773 -0.00000 0.00013 -0.00013 0.00000 -3.10772 D14 0.00159 -0.00000 -0.00002 0.00004 0.00002 0.00160 D15 -3.13253 -0.00000 0.00001 -0.00001 0.00000 -3.13253 D16 0.00645 0.00000 -0.00001 0.00003 0.00002 0.00646 D17 -3.13654 -0.00000 0.00002 -0.00000 0.00001 -3.13653 D18 3.10548 0.00000 -0.00013 0.00012 -0.00001 3.10547 D19 -0.03750 0.00000 -0.00010 0.00009 -0.00001 -0.03752 D20 1.78175 0.00000 0.00027 -0.00004 0.00022 1.78198 D21 -0.33335 0.00000 0.00028 -0.00004 0.00024 -0.33311 D22 -2.41264 -0.00000 0.00027 -0.00007 0.00020 -2.41244 D23 -1.31309 -0.00000 0.00040 -0.00015 0.00025 -1.31284 D24 2.85499 -0.00000 0.00041 -0.00014 0.00027 2.85526 D25 0.77570 -0.00001 0.00040 -0.00017 0.00023 0.77593 D26 0.00940 -0.00000 -0.00025 0.00001 -0.00024 0.00916 D27 -3.08004 0.00001 -0.00055 0.00016 -0.00039 -3.08042 D28 -0.00839 -0.00000 0.00031 -0.00001 0.00029 -0.00809 D29 -3.14029 -0.00000 0.00010 0.00000 0.00010 -3.14019 D30 1.14844 0.00001 -0.00002 0.00014 0.00012 1.14856 D31 -0.97073 0.00000 -0.00015 0.00016 0.00001 -0.97072 D32 -3.01550 -0.00000 0.00028 0.00011 0.00039 -3.01511 D33 -3.04499 0.00001 -0.00004 0.00014 0.00010 -3.04489 D34 1.11903 0.00000 -0.00017 0.00016 -0.00001 1.11902 D35 -0.92575 -0.00000 0.00027 0.00011 0.00037 -0.92538 D36 -0.95416 0.00000 0.00002 0.00012 0.00013 -0.95402 D37 -3.07332 -0.00000 -0.00011 0.00014 0.00003 -3.07330 D38 1.16508 -0.00001 0.00032 0.00009 0.00041 1.16549 D39 -0.04273 -0.00000 0.00028 0.00006 0.00034 -0.04239 D40 -3.12855 -0.00000 0.00012 0.00015 0.00027 -3.12828 D41 2.00416 -0.00001 0.00047 0.00000 0.00047 2.00463 D42 -1.08167 -0.00001 0.00032 0.00009 0.00041 -1.08126 D43 -2.18104 0.00002 0.00034 0.00019 0.00054 -2.18051 D44 1.01632 0.00002 0.00019 0.00028 0.00047 1.01678 D45 0.10089 0.00000 -0.00137 0.00017 -0.00119 0.09970 D46 -3.03424 0.00000 -0.00082 0.00019 -0.00062 -3.03486 D47 -1.94634 0.00001 -0.00170 0.00021 -0.00149 -1.94782 D48 1.20172 0.00001 -0.00115 0.00023 -0.00092 1.20080 D49 2.23942 -0.00001 -0.00149 0.00007 -0.00142 2.23800 D50 -0.89571 -0.00001 -0.00094 0.00009 -0.00085 -0.89656 D51 -3.11009 0.00000 -0.00008 0.00014 0.00006 -3.11002 D52 -0.02735 0.00000 -0.00020 0.00010 -0.00010 -0.02745 D53 -0.02207 0.00000 0.00007 0.00006 0.00013 -0.02194 D54 3.06067 0.00000 -0.00006 0.00002 -0.00004 3.06063 D55 0.05304 -0.00000 0.00012 -0.00006 0.00006 0.05310 D56 -3.12561 -0.00001 0.00017 -0.00025 -0.00008 -3.12568 D57 -3.03381 -0.00000 -0.00003 0.00002 -0.00001 -3.03382 D58 0.07073 -0.00000 0.00002 -0.00017 -0.00014 0.07059 D59 3.13769 0.00000 -0.00003 0.00004 0.00001 3.13770 D60 -0.05376 0.00000 -0.00012 0.00004 -0.00008 -0.05384 D61 0.05260 0.00001 0.00008 0.00008 0.00016 0.05276 D62 -3.13885 0.00000 -0.00001 0.00008 0.00007 -3.13878 D63 -3.10782 -0.00001 -0.00002 -0.00004 -0.00006 -3.10788 D64 0.08515 -0.00001 0.00013 -0.00006 0.00007 0.08522 D65 0.08437 -0.00000 0.00007 -0.00004 0.00003 0.08440 D66 -3.00585 -0.00000 0.00023 -0.00006 0.00017 -3.00568 D67 -0.03634 -0.00000 0.00002 -0.00006 -0.00003 -0.03637 D68 3.05134 -0.00000 -0.00013 -0.00004 -0.00018 3.05117 D69 3.06275 0.00000 -0.00002 -0.00002 -0.00004 3.06271 D70 -0.04096 0.00000 -0.00007 0.00017 0.00010 -0.04086 D71 0.08101 0.00001 0.00072 0.00020 0.00093 0.08194 D72 -3.11966 0.00000 0.00106 0.00004 0.00109 -3.11857 D73 -3.06695 0.00001 0.00018 0.00018 0.00037 -3.06659 D74 0.01556 0.00000 0.00052 0.00002 0.00053 0.01609 D75 0.00356 0.00000 -0.00023 0.00001 -0.00022 0.00334 D76 3.13491 0.00000 -0.00001 -0.00001 -0.00002 3.13489 D77 -3.13051 -0.00000 -0.00063 -0.00006 -0.00070 -3.13120 D78 0.00084 -0.00000 -0.00041 -0.00008 -0.00049 0.00035 D79 -3.08018 -0.00001 -0.00567 -0.00013 -0.00579 -3.08598 D80 0.06186 -0.00001 -0.00544 -0.00014 -0.00558 0.05627 D81 0.07223 -0.00001 -0.00590 -0.00011 -0.00601 0.06623 D82 -3.06891 -0.00001 -0.00568 -0.00012 -0.00580 -3.07471 D83 -3.13862 -0.00000 0.00005 -0.00001 0.00004 -3.13858 D84 0.00818 -0.00000 -0.00037 -0.00002 -0.00040 0.00778 D85 0.00253 -0.00000 -0.00017 -0.00000 -0.00017 0.00236 D86 -3.13386 -0.00000 -0.00060 -0.00001 -0.00061 -3.13447 D87 3.13887 0.00000 -0.00006 0.00001 -0.00004 3.13883 D88 -0.00139 0.00000 -0.00010 0.00001 -0.00009 -0.00147 D89 -0.00228 0.00000 0.00016 0.00000 0.00017 -0.00212 D90 3.14064 -0.00000 0.00012 -0.00000 0.00012 3.14076 D91 -0.00085 -0.00000 0.00008 -0.00001 0.00007 -0.00078 D92 -3.14085 -0.00000 -0.00006 -0.00001 -0.00007 -3.14092 D93 3.13566 0.00000 0.00049 0.00001 0.00050 3.13616 D94 -0.00435 0.00000 0.00035 0.00000 0.00036 -0.00399 D95 -0.00111 0.00000 0.00003 0.00001 0.00004 -0.00107 D96 3.14090 0.00000 -0.00005 0.00001 -0.00004 3.14087 D97 3.13890 0.00000 0.00017 0.00002 0.00018 3.13908 D98 -0.00227 0.00000 0.00009 0.00002 0.00011 -0.00217 D99 0.00136 -0.00000 -0.00004 -0.00001 -0.00005 0.00130 D100 -3.14103 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14066 -0.00000 0.00004 -0.00001 0.00003 -3.14063 D102 0.00014 -0.00000 0.00008 -0.00001 0.00007 0.00021 D103 0.00036 0.00000 -0.00006 0.00000 -0.00005 0.00030 D104 3.14060 0.00000 -0.00001 0.00001 -0.00001 3.14059 D105 -3.14044 -0.00000 -0.00009 -0.00001 -0.00010 -3.14054 D106 -0.00020 -0.00000 -0.00005 -0.00000 -0.00005 -0.00025 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.025702 0.000006 NO RMS Displacement 0.004203 0.000004 NO Predicted change in Energy=-9.540079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196459 5.357205 7.721839 2 9 0 -0.348165 7.419616 1.468258 3 9 0 2.953163 10.149418 4.814996 4 8 0 2.728983 5.925523 5.047900 5 1 0 1.784354 5.733001 4.978106 6 7 0 5.157127 6.087375 1.632048 7 7 0 4.906780 8.149311 2.525952 8 7 0 4.745919 7.198422 3.471343 9 7 0 1.883264 7.727935 8.746511 10 7 0 -0.103552 9.146506 15.943244 11 6 0 5.151811 7.432758 1.444856 12 6 0 4.893475 5.979211 2.921082 13 6 0 4.414229 7.548236 4.828682 14 6 0 2.914229 7.316789 5.135296 15 6 0 2.014880 8.094852 4.123130 16 6 0 1.194662 7.391908 3.235399 17 6 0 0.435139 8.106859 2.321974 18 6 0 0.418557 9.502334 2.306411 19 6 0 1.257702 10.199656 3.160705 20 6 0 2.046102 9.486664 4.024571 21 6 0 2.563118 7.842017 6.471164 22 6 0 2.205481 7.121658 7.593345 23 6 0 1.765380 5.504782 9.339746 24 6 0 1.641918 6.851571 9.725363 25 6 0 1.270279 7.321216 11.068379 26 6 0 1.075804 6.428263 12.130114 27 6 0 0.722378 6.893509 13.386523 28 6 0 0.559186 8.268770 13.596462 29 6 0 0.753475 9.171060 12.541656 30 6 0 1.106205 8.695489 11.290118 31 6 0 0.193702 8.752812 14.891115 32 1 0 5.340097 7.899433 0.487236 33 1 0 4.801947 5.066589 3.491902 34 1 0 1.169157 6.309178 3.197028 35 1 0 -0.296984 9.997943 1.649700 36 1 0 2.578538 8.919996 6.596776 37 1 0 1.612465 4.621848 9.945944 38 1 0 1.202241 5.360423 11.989488 39 1 0 0.573648 6.198134 14.205114 40 1 0 0.626747 10.235199 12.708038 41 1 0 1.257908 9.385003 10.467383 42 1 0 4.668399 8.596380 4.970809 43 1 0 4.998795 6.931149 5.515292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059456 0.000000 3 F 5.655762 5.436105 0.000000 4 O 2.785053 4.951261 4.236247 0.000000 5 H 2.799843 4.439745 4.571373 0.966571 0.000000 6 N 6.810599 5.666563 5.611489 4.194058 4.764167 7 N 6.491451 5.409770 3.613415 4.006027 4.647704 8 N 5.287395 5.478227 3.705099 2.858992 3.631620 9 N 2.601616 7.618878 4.739733 4.200435 4.265023 10 N 9.340254 14.579684 11.583922 11.709249 11.638318 11 C 7.241722 5.500041 4.855115 4.596061 5.168442 12 C 5.541485 5.626745 4.974168 3.035007 3.736122 13 C 4.253173 5.830042 2.983462 2.349747 3.199008 14 C 3.323457 4.909272 2.850946 1.406263 1.951848 15 C 4.525306 3.617771 2.362265 2.463966 2.522393 16 C 5.027102 2.346033 3.631985 2.790982 2.477244 17 C 6.310419 1.347108 4.089944 4.177394 3.809281 18 C 7.047687 2.372357 3.624354 5.064327 4.817803 19 C 6.718224 3.629298 2.369344 4.898406 4.850908 20 C 5.544802 4.066932 1.373599 3.767659 3.881717 21 C 2.805872 5.803711 2.866902 2.392936 2.698823 22 C 1.769148 6.642784 4.176791 2.860784 2.990851 23 C 1.680842 8.372214 6.592179 4.418766 4.367647 24 C 2.560225 8.512513 6.058619 4.890597 4.879337 25 C 3.989295 9.736085 7.066514 6.349957 6.314912 26 C 4.672892 10.802112 8.419170 7.289959 7.220571 27 C 6.051594 11.977808 9.436547 8.631113 8.554300 28 C 6.757889 12.191705 9.294198 9.125609 9.066819 29 C 6.313345 11.265048 8.093027 8.401936 8.371991 30 C 5.006536 10.010593 6.888568 7.019360 7.005549 31 C 8.181668 13.499782 10.540081 10.550360 10.484139 32 H 8.287634 5.792146 5.430414 5.613724 6.124105 33 H 4.976484 6.012947 5.568099 2.730582 3.429107 34 H 4.736615 2.554208 4.532983 2.450709 1.970454 35 H 8.038941 2.585210 4.539327 6.106459 5.796549 36 H 3.755693 6.092489 2.196944 3.374688 3.661660 37 H 2.414216 9.140170 7.660164 5.190088 5.093487 38 H 4.381929 10.832373 8.801905 7.129931 7.045363 39 H 6.735987 12.828454 10.461790 9.411395 9.317716 40 H 7.149895 11.628009 8.229197 9.037169 9.020071 41 H 4.964075 9.350211 5.950436 6.595670 6.614107 42 H 4.916392 6.230454 2.319103 3.301630 4.064075 43 H 3.898620 6.723620 3.877148 2.526220 3.472284 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 2.187812 1.350493 0.000000 9 N 8.001575 6.929254 6.025162 0.000000 10 N 15.551313 14.356933 13.522600 7.599523 0.000000 11 C 1.358354 1.319946 2.079978 8.005291 15.516411 12 C 1.320159 2.205819 1.345747 6.786386 14.303102 13 C 3.592281 2.430321 1.440402 4.667704 12.103648 14 C 4.337603 3.387039 2.477467 3.777936 11.369547 15 C 4.484324 3.304092 2.947370 4.639785 12.054411 16 C 4.469191 3.854451 3.564342 5.564121 12.893925 17 C 5.181842 4.476492 4.552926 6.596614 13.671504 18 C 5.879691 4.692869 5.038963 6.838768 13.651462 19 C 5.869682 4.233508 4.612111 6.140192 12.897885 20 C 5.192091 3.495404 3.582057 5.041464 12.115753 21 C 5.764087 4.599117 3.765337 2.377482 9.926385 22 C 6.731941 5.833658 4.842585 1.342083 8.896766 23 C 8.441088 7.955483 6.796336 2.303961 7.769250 24 C 8.856773 8.010928 6.990557 1.335820 6.853863 25 C 10.279800 9.321102 8.355244 2.435619 5.383623 26 C 11.268664 10.482285 9.435953 3.713477 4.829046 27 C 12.589064 11.706334 10.704796 4.855269 3.506419 28 C 13.001798 11.894202 11.008743 5.056452 2.591723 29 C 12.162270 10.890741 10.104528 4.214517 3.507976 30 C 10.793079 9.568348 8.753398 2.830180 4.828924 31 C 14.406353 13.246682 12.391530 6.454545 1.162037 32 H 2.151193 2.099182 3.122397 8.955151 16.434010 33 H 2.151096 3.232217 2.132668 6.573613 13.990909 34 H 4.289786 4.219746 3.695840 5.772312 13.120070 35 H 6.711198 5.591459 6.048684 7.763449 14.320187 36 H 6.270677 4.752502 4.174888 2.554560 9.726324 37 H 9.156050 8.851654 7.640532 3.340621 7.706156 38 H 11.110632 10.538501 9.407161 4.072567 5.627762 39 H 13.382919 12.608963 11.559510 5.818224 3.488924 40 H 12.665162 11.240306 10.559646 4.853751 3.490723 41 H 10.204969 8.826524 8.117384 2.469482 5.647611 42 H 4.204913 2.496802 2.051511 4.771488 11.977833 43 H 3.977010 3.229325 2.076803 4.558747 11.818795 11 12 13 14 15 11 C 0.000000 12 C 2.087769 0.000000 13 C 3.465204 2.516039 0.000000 14 C 4.317357 3.257189 1.548413 0.000000 15 C 4.177541 3.769239 2.559974 1.561630 0.000000 16 C 4.343586 3.971867 3.595636 2.563623 1.398197 17 C 4.844661 4.976202 4.735906 3.832085 2.395806 18 C 5.237282 5.728448 5.113291 4.359768 2.798164 19 C 5.075820 5.575699 4.447003 3.867042 2.435114 20 C 4.529778 4.650532 3.164194 2.587607 1.395647 21 C 5.668562 4.637208 2.492121 1.477730 2.424409 22 C 6.825069 5.510040 3.564254 2.565620 3.609132 23 C 8.804220 7.156068 5.616209 4.720235 5.829562 24 C 9.012431 7.591566 5.669968 4.785803 5.750640 25 C 10.377424 9.017038 6.990693 6.156627 7.027761 26 C 11.480313 9.979105 8.106191 7.286752 8.232325 27 C 12.748101 11.303073 9.343184 8.547873 9.429966 28 C 13.017398 11.746995 9.604921 8.834241 9.586100 29 C 12.062587 10.949107 8.690492 7.934818 8.580265 30 C 10.718704 9.579267 7.349107 6.561372 7.249289 31 C 14.391917 13.155319 10.977997 10.229342 10.940709 32 H 1.081792 3.132145 4.452946 5.275299 4.931022 33 H 3.148263 1.080321 2.845326 3.365654 4.163720 34 H 4.493781 3.749076 3.837715 2.795968 2.182096 35 H 6.025902 6.686365 6.188902 5.445167 3.883854 36 H 5.947763 5.245749 2.894416 2.195196 2.667864 37 H 9.627911 7.871223 6.526868 5.665653 6.791823 38 H 11.449145 9.810407 8.147425 7.330635 8.367621 39 H 13.612790 12.084627 10.222051 9.433520 10.359590 40 H 12.457493 11.493603 9.145985 8.431850 8.955928 41 H 10.018968 9.042313 6.717963 5.954163 6.518209 42 H 3.744336 3.331909 1.087846 2.177504 2.830416 43 H 4.104080 2.765358 1.092679 2.153725 3.492287 16 17 18 19 20 16 C 0.000000 17 C 1.386498 0.000000 18 C 2.432953 1.395660 0.000000 19 C 2.809449 2.399974 1.385727 0.000000 20 C 2.394942 2.719908 2.366690 1.369743 0.000000 21 C 3.541955 4.670569 4.970007 4.268690 2.992990 22 C 4.481795 5.647308 6.067322 5.479111 4.284251 23 C 6.414828 7.601938 8.201351 7.776897 6.647200 24 C 6.527759 7.605408 7.972704 7.379162 6.293338 25 C 7.833664 8.821241 9.069443 8.415277 7.409878 26 C 8.947552 9.971346 10.314409 9.731741 8.717518 27 C 10.174320 11.134584 11.387149 10.760323 9.804226 28 C 10.417502 11.276332 11.358112 10.635848 9.762955 29 C 9.485064 10.279871 10.246080 9.450635 8.620396 30 C 8.160003 9.012459 9.046041 8.268787 7.368687 31 C 11.777509 12.588044 12.609010 11.867097 11.047702 32 H 4.999461 5.240984 5.486370 5.394850 5.087479 33 H 4.299466 5.448026 6.347861 6.246578 5.235980 34 H 1.083709 2.129826 3.398948 3.891654 3.398570 35 H 3.395713 2.136388 1.090365 2.177354 3.375125 36 H 3.943225 4.850699 4.838581 3.897271 2.687162 37 H 7.271808 8.465005 9.143687 8.790748 7.675749 38 H 8.986716 10.079294 10.560851 10.068200 9.009876 39 H 11.051941 12.036255 12.349936 11.766864 10.799352 40 H 9.906448 10.603625 10.429490 9.568225 8.830485 41 H 7.501868 8.286029 8.204861 7.351952 6.491641 42 H 4.065618 5.017614 5.097149 4.180888 2.926502 43 H 4.458883 5.692673 6.155201 5.497544 4.179869 21 22 23 24 25 21 C 0.000000 22 C 1.380620 0.000000 23 C 3.785210 2.420308 0.000000 24 C 3.524117 2.221722 1.406337 0.000000 25 C 4.803858 3.604204 2.555921 1.470502 0.000000 26 C 6.019511 4.726440 3.019021 2.506492 1.400881 27 C 7.218738 5.984359 4.403729 3.775104 2.420108 28 C 7.414023 6.329578 5.216720 4.262179 2.791902 29 C 6.472405 5.549247 4.971697 3.755112 2.420651 30 C 5.106205 4.165511 3.797246 2.476990 1.401682 31 C 8.794274 7.743730 6.620995 5.691840 4.221587 32 H 6.597144 7.805610 9.842758 10.005875 11.351579 33 H 4.646650 5.271317 6.603788 7.213042 8.657888 34 H 3.874622 4.589303 6.223787 6.567865 7.936789 35 H 6.006223 7.061322 9.142135 8.881178 9.916284 36 H 1.085382 2.089579 4.455199 3.865708 4.925736 37 H 4.831906 3.483595 1.081864 2.240800 2.943389 38 H 6.201789 4.840920 2.712766 2.746470 2.167437 39 H 8.153179 6.872500 5.056953 4.651489 3.403780 40 H 6.955246 6.192464 5.917662 4.623404 3.404983 41 H 4.478185 3.778983 4.072494 2.667646 2.149550 42 H 2.693016 3.888248 6.088769 5.899977 7.096029 43 H 2.770540 3.486718 5.207296 5.385132 6.700056 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.409260 1.400731 0.000000 29 C 2.792167 2.429404 1.401603 0.000000 30 C 2.418021 2.790944 2.408431 1.384533 0.000000 31 C 3.715475 2.449551 1.429686 2.451171 3.715256 32 H 12.486198 13.737789 13.958701 12.960061 11.630212 33 H 9.505630 10.857442 11.417404 10.730090 9.361602 34 H 8.934368 10.216011 10.600014 9.781883 8.437805 35 H 11.156443 12.183170 12.101578 10.973691 9.828682 36 H 6.251781 7.324797 7.314197 6.223784 4.923985 37 H 2.884743 4.217853 5.266471 5.307627 4.319450 38 H 1.084456 2.128927 3.384430 3.876497 3.408959 39 H 2.147265 1.084324 2.158286 3.411410 3.875254 40 H 3.876649 3.411214 2.158867 1.084498 2.147343 41 H 3.397079 3.875012 3.394897 2.145422 1.084130 42 H 8.298380 9.449608 9.560065 8.542517 7.254841 43 H 7.707050 8.957982 9.316902 8.509390 7.184272 31 32 33 34 35 31 C 0.000000 32 H 15.319445 0.000000 33 H 12.836129 4.164449 0.000000 34 H 11.986432 5.221937 3.850733 0.000000 35 H 13.308877 6.126316 7.328783 4.260372 0.000000 36 H 8.632002 6.781905 5.425176 4.512318 5.822727 37 H 6.597914 10.681993 7.212852 6.970758 10.068567 38 H 4.576559 12.484800 9.233265 8.843562 11.430900 39 H 2.672328 14.621684 11.572891 11.024742 13.146671 40 H 2.674103 13.304866 11.361513 10.303745 11.099387 41 H 4.593649 10.884600 8.936791 7.894722 8.974682 42 H 10.883927 4.586866 3.829416 4.541177 6.135892 43 H 10.691746 5.131804 2.758522 4.519660 7.238321 36 37 38 39 40 36 H 0.000000 37 H 5.533922 0.000000 38 H 6.606519 2.211300 0.000000 39 H 8.325558 4.658792 2.450691 0.000000 40 H 6.548799 6.333286 4.960943 4.306037 0.000000 41 H 4.116053 4.804711 4.303155 4.959333 2.478252 42 H 2.667586 7.063116 8.470391 10.382242 8.881744 43 H 3.314025 6.035791 7.667869 9.779174 9.042518 41 42 43 41 H 0.000000 42 H 6.516571 0.000000 43 H 6.673742 1.782868 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168337 0.0585067 0.0553845 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 2805.6718610777 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.005866 -0.003296 0.001929 Rot= 1.000000 0.000057 -0.000016 -0.000215 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2617 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2449 2241. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303607 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0070 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 0.000004454 -0.000032805 0.000006024 2 9 0.000005271 0.000006814 0.000018121 3 9 0.000033586 0.000029925 0.000033506 4 8 -0.000040823 -0.000041771 -0.000022738 5 1 0.000028751 0.000000868 0.000016963 6 7 -0.000002389 -0.000017037 0.000030730 7 7 0.000005184 -0.000012695 -0.000012215 8 7 -0.000022295 -0.000000764 0.000034214 9 7 0.000003890 -0.000023673 -0.000043647 10 7 -0.000006753 0.000008924 0.000023042 11 6 -0.000001505 0.000025999 -0.000014644 12 6 0.000011463 -0.000009686 -0.000047339 13 6 0.000005781 -0.000018450 -0.000011273 14 6 0.000066134 0.000079739 -0.000019221 15 6 -0.000017762 -0.000028865 0.000002964 16 6 -0.000010809 0.000019745 -0.000007655 17 6 -0.000007627 -0.000053081 -0.000028053 18 6 0.000005271 0.000050315 0.000018617 19 6 0.000034209 -0.000011255 0.000031290 20 6 -0.000075617 -0.000011391 -0.000077242 21 6 -0.000033190 -0.000010018 0.000027958 22 6 -0.000012237 0.000066451 0.000020280 23 6 -0.000007214 0.000034225 0.000007950 24 6 0.000010092 -0.000038909 -0.000003601 25 6 -0.000004451 -0.000012352 0.000016900 26 6 0.000002851 -0.000008257 -0.000006959 27 6 -0.000000043 -0.000013941 0.000015625 28 6 -0.000008639 0.000011887 0.000025744 29 6 0.000003268 0.000014353 -0.000014314 30 6 0.000002368 0.000013288 0.000011049 31 6 0.000021842 -0.000019066 -0.000043841 32 1 -0.000003927 -0.000000369 0.000002843 33 1 -0.000001619 0.000009895 0.000003623 34 1 0.000013238 0.000006203 0.000023353 35 1 0.000001159 -0.000012180 0.000000577 36 1 0.000001891 -0.000005873 -0.000015781 37 1 0.000006029 0.000003819 -0.000000939 38 1 -0.000001391 0.000009892 0.000003947 39 1 0.000002340 0.000003970 -0.000005295 40 1 0.000002989 -0.000004492 -0.000001967 41 1 0.000000897 -0.000003375 0.000001140 42 1 0.000000789 -0.000012410 -0.000001151 43 1 -0.000015459 0.000006405 0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079739 RMS 0.000023419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056505 RMS 0.000011365 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= -1.20D-07 DEPred=-9.54D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.23D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00253 0.00692 0.00952 0.01187 Eigenvalues --- 0.01268 0.01490 0.01575 0.01724 0.01794 Eigenvalues --- 0.01817 0.01896 0.02020 0.02047 0.02074 Eigenvalues --- 0.02076 0.02130 0.02138 0.02143 0.02172 Eigenvalues --- 0.02180 0.02181 0.02194 0.02209 0.02215 Eigenvalues --- 0.02274 0.02293 0.02304 0.02397 0.02454 Eigenvalues --- 0.02479 0.02525 0.02568 0.03765 0.04555 Eigenvalues --- 0.05525 0.06155 0.06547 0.07024 0.07474 Eigenvalues --- 0.08311 0.08495 0.09383 0.11851 0.12993 Eigenvalues --- 0.15812 0.15874 0.15977 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16010 0.16065 0.16298 Eigenvalues --- 0.16961 0.17929 0.19965 0.22041 0.22271 Eigenvalues --- 0.22991 0.23203 0.23563 0.23684 0.23776 Eigenvalues --- 0.23879 0.24014 0.24781 0.24910 0.24985 Eigenvalues --- 0.25021 0.25124 0.25332 0.25867 0.27439 Eigenvalues --- 0.27676 0.28380 0.31582 0.33347 0.34390 Eigenvalues --- 0.34637 0.34746 0.34985 0.35217 0.35326 Eigenvalues --- 0.35370 0.35441 0.35448 0.35545 0.35772 Eigenvalues --- 0.35830 0.35947 0.36307 0.37065 0.39281 Eigenvalues --- 0.39983 0.41219 0.41759 0.42467 0.42634 Eigenvalues --- 0.43418 0.44682 0.45486 0.45626 0.46566 Eigenvalues --- 0.46708 0.46815 0.47201 0.47879 0.48789 Eigenvalues --- 0.49298 0.50197 0.51822 0.52332 0.53630 Eigenvalues --- 0.54166 0.54424 0.55559 0.57174 0.59788 Eigenvalues --- 0.64555 0.74419 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.27328592D-07. 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: 1.54497 -0.36024 -0.18473 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00272487 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000443 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 3.34321 0.00003 -0.00008 0.00008 -0.00000 3.34320 R2 3.17633 -0.00000 0.00006 0.00002 0.00007 3.17640 R3 2.54566 -0.00002 -0.00000 -0.00003 -0.00003 2.54564 R4 2.59573 0.00006 -0.00006 0.00006 -0.00000 2.59572 R5 1.82655 -0.00003 0.00000 -0.00001 -0.00001 1.82655 R6 2.65745 0.00004 -0.00010 0.00005 -0.00005 2.65740 R7 2.56692 0.00002 -0.00002 0.00001 -0.00001 2.56691 R8 2.49474 -0.00002 0.00000 -0.00003 -0.00003 2.49471 R9 2.55206 0.00001 -0.00001 0.00000 -0.00001 2.55205 R10 2.49434 -0.00001 0.00001 -0.00001 0.00001 2.49434 R11 2.54309 0.00001 0.00000 0.00002 0.00002 2.54311 R12 2.72196 -0.00000 0.00001 -0.00002 -0.00001 2.72196 R13 2.53617 -0.00003 -0.00001 -0.00004 -0.00005 2.53612 R14 2.52433 0.00002 0.00001 0.00002 0.00003 2.52437 R15 2.19593 0.00003 -0.00000 0.00001 0.00000 2.19593 R16 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04429 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92608 -0.00001 -0.00003 -0.00004 -0.00007 2.92600 R19 2.05573 -0.00001 -0.00001 -0.00001 -0.00002 2.05571 R20 2.06486 -0.00001 0.00001 -0.00001 -0.00000 2.06486 R21 2.95105 -0.00000 0.00015 0.00000 0.00016 2.95121 R22 2.79251 0.00002 -0.00004 0.00003 -0.00001 2.79249 R23 2.64221 -0.00003 0.00003 -0.00002 0.00002 2.64222 R24 2.63739 0.00001 -0.00001 -0.00000 -0.00001 2.63738 R25 2.62010 -0.00001 -0.00001 -0.00001 -0.00002 2.62008 R26 2.04791 -0.00001 0.00000 -0.00001 -0.00001 2.04791 R27 2.63742 0.00004 0.00001 0.00004 0.00004 2.63746 R28 2.61864 -0.00000 -0.00003 -0.00001 -0.00004 2.61860 R29 2.06049 -0.00001 -0.00000 -0.00000 -0.00001 2.06048 R30 2.58844 -0.00005 0.00003 -0.00004 -0.00002 2.58842 R31 2.60899 0.00000 0.00004 0.00001 0.00005 2.60905 R32 2.05108 -0.00001 -0.00000 -0.00001 -0.00001 2.05107 R33 2.65759 -0.00004 0.00000 -0.00005 -0.00005 2.65755 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77885 0.00002 0.00003 0.00001 0.00004 2.77889 R36 2.64728 0.00000 0.00000 -0.00001 -0.00000 2.64728 R37 2.64880 0.00001 0.00001 0.00001 0.00002 2.64881 R38 2.61843 0.00000 -0.00001 0.00000 -0.00001 2.61842 R39 2.04933 -0.00001 -0.00002 -0.00000 -0.00002 2.04930 R40 2.64700 0.00001 -0.00000 0.00001 0.00001 2.64700 R41 2.04908 -0.00001 0.00000 -0.00000 0.00000 2.04908 R42 2.64865 0.00001 -0.00001 0.00001 0.00000 2.64865 R43 2.70172 -0.00003 0.00000 -0.00002 -0.00002 2.70170 R44 2.61639 -0.00001 -0.00000 -0.00001 -0.00001 2.61638 R45 2.04940 -0.00001 0.00000 -0.00000 0.00000 2.04940 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55445 -0.00000 0.00002 -0.00001 0.00001 1.55446 A2 1.90740 0.00001 0.00003 0.00002 0.00005 1.90744 A3 1.78741 0.00000 -0.00001 -0.00000 -0.00001 1.78740 A4 1.78568 0.00001 -0.00002 0.00001 -0.00001 1.78567 A5 1.91623 -0.00001 0.00001 -0.00002 -0.00001 1.91622 A6 2.11308 -0.00000 -0.00001 -0.00001 -0.00003 2.11306 A7 2.25310 0.00002 -0.00000 0.00004 0.00004 2.25314 A8 1.95696 0.00001 0.00002 0.00002 0.00004 1.95699 A9 2.01035 -0.00001 0.00002 -0.00000 0.00002 2.01037 A10 2.15146 0.00001 0.00000 0.00001 0.00001 2.15147 A11 2.12135 0.00000 -0.00002 -0.00000 -0.00003 2.12132 A12 1.92508 0.00001 -0.00001 0.00002 0.00001 1.92509 A13 2.21687 0.00000 -0.00003 0.00001 -0.00002 2.21685 A14 2.14123 -0.00001 0.00004 -0.00003 0.00001 2.14124 A15 1.95344 0.00001 -0.00001 0.00002 0.00001 1.95345 A16 1.87896 -0.00000 -0.00000 0.00001 0.00001 1.87897 A17 1.90900 0.00001 -0.00001 0.00001 0.00000 1.90900 A18 1.92249 0.00000 -0.00000 0.00002 0.00001 1.92250 A19 1.88537 -0.00001 -0.00000 -0.00006 -0.00006 1.88531 A20 1.91457 0.00000 0.00002 -0.00000 0.00002 1.91459 A21 1.83712 -0.00001 0.00005 -0.00006 -0.00001 1.83711 A22 1.95711 0.00000 0.00002 -0.00004 -0.00002 1.95710 A23 1.95683 -0.00001 0.00006 0.00002 0.00008 1.95691 A24 1.93379 0.00001 0.00003 0.00007 0.00010 1.93389 A25 1.93484 0.00002 0.00016 0.00010 0.00026 1.93510 A26 1.84627 -0.00001 -0.00032 -0.00008 -0.00040 1.84587 A27 2.09309 -0.00001 -0.00004 -0.00000 -0.00004 2.09304 A28 2.12911 0.00001 0.00001 -0.00001 0.00000 2.12911 A29 2.05970 0.00000 0.00003 0.00001 0.00004 2.05974 A30 2.07189 0.00000 -0.00002 0.00000 -0.00002 2.07187 A31 2.13955 -0.00003 0.00010 -0.00009 0.00000 2.13955 A32 2.07027 0.00003 -0.00008 0.00009 0.00001 2.07029 A33 2.06346 0.00000 0.00000 0.00002 0.00002 2.06348 A34 2.08992 0.00001 -0.00002 -0.00000 -0.00002 2.08990 A35 2.12874 -0.00002 0.00001 -0.00002 -0.00001 2.12873 A36 2.08183 0.00001 -0.00001 0.00001 -0.00001 2.08183 A37 2.05894 -0.00001 0.00003 -0.00003 0.00000 2.05894 A38 2.14120 0.00001 -0.00003 0.00003 0.00000 2.14120 A39 2.06624 -0.00001 0.00004 -0.00000 0.00004 2.06628 A40 2.04351 -0.00000 0.00005 -0.00001 0.00005 2.04356 A41 2.08501 -0.00001 -0.00001 0.00000 -0.00001 2.08501 A42 2.15407 0.00002 -0.00005 0.00001 -0.00004 2.15403 A43 2.22797 -0.00000 0.00001 0.00002 0.00003 2.22799 A44 2.04233 -0.00001 0.00001 -0.00006 -0.00005 2.04228 A45 2.01288 0.00002 -0.00002 0.00004 0.00002 2.01289 A46 1.96808 -0.00001 0.00000 -0.00002 -0.00002 1.96806 A47 2.19043 -0.00001 0.00002 -0.00003 -0.00001 2.19042 A48 2.12337 0.00003 -0.00002 0.00004 0.00002 2.12340 A49 1.95038 0.00001 -0.00003 0.00001 -0.00002 1.95035 A50 2.09895 -0.00000 -0.00009 0.00000 -0.00009 2.09886 A51 2.23384 -0.00000 0.00012 -0.00001 0.00012 2.23395 A52 1.99488 -0.00000 -0.00001 0.00001 -0.00000 1.99487 A53 2.10062 0.00001 -0.00008 0.00001 -0.00007 2.10055 A54 2.18765 -0.00001 0.00009 -0.00002 0.00007 2.18772 A55 2.12199 0.00001 0.00006 0.00000 0.00007 2.12206 A56 2.07967 -0.00001 -0.00002 -0.00001 -0.00003 2.07965 A57 2.08152 0.00000 -0.00004 0.00000 -0.00004 2.08148 A58 2.10437 0.00000 0.00003 -0.00000 0.00003 2.10440 A59 2.10969 0.00000 0.00003 -0.00000 0.00003 2.10972 A60 2.06911 -0.00000 -0.00006 0.00000 -0.00005 2.06906 A61 2.08896 -0.00000 0.00001 0.00000 0.00001 2.08897 A62 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A63 2.09498 0.00000 -0.00001 -0.00000 -0.00001 2.09498 A64 2.09799 0.00000 -0.00003 -0.00000 -0.00003 2.09796 A65 2.09199 -0.00001 0.00001 -0.00001 0.00000 2.09199 A66 2.09321 0.00000 0.00001 0.00001 0.00002 2.09324 A67 2.08803 -0.00000 0.00001 -0.00000 0.00001 2.08804 A68 2.09441 0.00000 -0.00001 0.00000 -0.00001 2.09440 A69 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10551 0.00000 0.00002 0.00000 0.00002 2.10553 A71 2.07961 -0.00000 -0.00001 -0.00001 -0.00002 2.07958 A72 2.09807 0.00000 -0.00001 0.00001 -0.00000 2.09807 A73 3.14185 -0.00000 -0.00001 -0.00000 -0.00001 3.14184 A74 3.14138 -0.00001 -0.00004 -0.00004 -0.00007 3.14130 D1 -0.00613 0.00000 0.00007 0.00004 0.00011 -0.00602 D2 3.08109 -0.00000 0.00019 -0.00014 0.00005 3.08114 D3 0.00155 -0.00000 0.00004 -0.00006 -0.00002 0.00153 D4 3.13671 0.00000 0.00034 0.00007 0.00041 3.13712 D5 -2.86219 -0.00001 0.00033 -0.00060 -0.00027 -2.86245 D6 -0.75818 0.00000 0.00041 -0.00058 -0.00016 -0.75834 D7 1.31588 -0.00002 0.00007 -0.00070 -0.00063 1.31525 D8 0.00210 0.00000 0.00000 0.00007 0.00007 0.00217 D9 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D10 -0.00503 -0.00000 -0.00000 -0.00001 -0.00001 -0.00504 D11 3.13804 0.00000 -0.00001 -0.00002 -0.00003 3.13801 D12 -0.00471 0.00000 -0.00000 0.00008 0.00008 -0.00463 D13 -3.10772 -0.00000 0.00002 -0.00004 -0.00002 -3.10774 D14 0.00160 -0.00000 -0.00000 -0.00010 -0.00010 0.00150 D15 -3.13253 -0.00000 -0.00000 -0.00003 -0.00003 -3.13256 D16 0.00646 0.00000 0.00000 -0.00005 -0.00004 0.00642 D17 -3.13653 -0.00000 0.00001 -0.00004 -0.00003 -3.13656 D18 3.10547 0.00000 -0.00002 0.00009 0.00007 3.10554 D19 -0.03752 0.00000 -0.00002 0.00010 0.00008 -0.03744 D20 1.78198 0.00000 0.00016 -0.00001 0.00016 1.78213 D21 -0.33311 -0.00000 0.00017 -0.00005 0.00012 -0.33299 D22 -2.41244 -0.00000 0.00015 -0.00006 0.00009 -2.41235 D23 -1.31284 -0.00000 0.00019 -0.00016 0.00003 -1.31280 D24 2.85526 -0.00000 0.00020 -0.00020 0.00000 2.85526 D25 0.77593 -0.00001 0.00018 -0.00021 -0.00003 0.77590 D26 0.00916 0.00000 -0.00017 -0.00001 -0.00018 0.00899 D27 -3.08042 0.00001 -0.00028 0.00016 -0.00012 -3.08054 D28 -0.00809 -0.00000 0.00020 -0.00004 0.00016 -0.00793 D29 -3.14019 -0.00000 0.00007 -0.00003 0.00004 -3.14015 D30 1.14856 0.00000 0.00005 -0.00019 -0.00014 1.14841 D31 -0.97072 0.00000 -0.00003 -0.00014 -0.00017 -0.97089 D32 -3.01511 -0.00000 0.00024 -0.00015 0.00010 -3.01502 D33 -3.04489 0.00000 0.00003 -0.00015 -0.00011 -3.04501 D34 1.11902 0.00000 -0.00004 -0.00010 -0.00014 1.11888 D35 -0.92538 -0.00000 0.00023 -0.00011 0.00012 -0.92525 D36 -0.95402 -0.00000 0.00006 -0.00018 -0.00011 -0.95414 D37 -3.07330 -0.00000 -0.00001 -0.00013 -0.00014 -3.07344 D38 1.16549 -0.00001 0.00026 -0.00013 0.00012 1.16562 D39 -0.04239 0.00000 0.00022 0.00020 0.00042 -0.04197 D40 -3.12828 0.00000 0.00016 0.00024 0.00040 -3.12788 D41 2.00463 -0.00001 0.00032 0.00014 0.00047 2.00510 D42 -1.08126 -0.00001 0.00026 0.00019 0.00045 -1.08081 D43 -2.18051 0.00002 0.00034 0.00025 0.00060 -2.17991 D44 1.01678 0.00002 0.00028 0.00030 0.00058 1.01736 D45 0.09970 0.00001 -0.00084 0.00035 -0.00050 0.09920 D46 -3.03486 0.00001 -0.00045 0.00029 -0.00017 -3.03503 D47 -1.94782 0.00001 -0.00105 0.00034 -0.00071 -1.94854 D48 1.20080 0.00001 -0.00066 0.00028 -0.00038 1.20042 D49 2.23800 -0.00001 -0.00099 0.00026 -0.00074 2.23726 D50 -0.89656 -0.00001 -0.00060 0.00020 -0.00040 -0.89697 D51 -3.11002 0.00000 0.00003 0.00010 0.00013 -3.10990 D52 -0.02745 0.00000 -0.00008 0.00010 0.00002 -0.02743 D53 -0.02194 0.00000 0.00009 0.00006 0.00014 -0.02180 D54 3.06063 0.00000 -0.00002 0.00006 0.00004 3.06067 D55 0.05310 -0.00000 0.00005 -0.00018 -0.00013 0.05296 D56 -3.12568 -0.00000 -0.00003 -0.00012 -0.00015 -3.12583 D57 -3.03382 -0.00000 -0.00001 -0.00013 -0.00015 -3.03397 D58 0.07059 -0.00000 -0.00008 -0.00008 -0.00016 0.07042 D59 3.13770 0.00000 0.00000 0.00008 0.00008 3.13779 D60 -0.05384 -0.00000 -0.00006 -0.00002 -0.00009 -0.05393 D61 0.05276 0.00000 0.00010 0.00008 0.00018 0.05294 D62 -3.13878 -0.00000 0.00004 -0.00002 0.00001 -3.13877 D63 -3.10788 -0.00000 -0.00004 -0.00009 -0.00013 -3.10801 D64 0.08522 -0.00000 0.00006 -0.00009 -0.00003 0.08519 D65 0.08440 0.00000 0.00003 0.00001 0.00004 0.08444 D66 -3.00568 0.00000 0.00012 0.00002 0.00014 -3.00554 D67 -0.03637 -0.00000 -0.00002 -0.00003 -0.00005 -0.03642 D68 3.05117 -0.00000 -0.00012 -0.00004 -0.00016 3.05101 D69 3.06271 0.00000 -0.00003 0.00012 0.00010 3.06280 D70 -0.04086 0.00000 0.00005 0.00007 0.00012 -0.04075 D71 0.08194 0.00001 0.00062 0.00018 0.00080 0.08274 D72 -3.11857 -0.00000 0.00075 -0.00001 0.00074 -3.11783 D73 -3.06659 0.00001 0.00024 0.00024 0.00048 -3.06611 D74 0.01609 0.00000 0.00037 0.00004 0.00041 0.01651 D75 0.00334 0.00000 -0.00015 0.00007 -0.00008 0.00326 D76 3.13489 0.00000 -0.00001 0.00007 0.00006 3.13495 D77 -3.13120 -0.00000 -0.00047 -0.00007 -0.00054 -3.13175 D78 0.00035 -0.00000 -0.00033 -0.00007 -0.00041 -0.00006 D79 -3.08598 -0.00000 -0.00399 -0.00008 -0.00407 -3.09005 D80 0.05627 -0.00000 -0.00384 -0.00009 -0.00393 0.05234 D81 0.06623 -0.00000 -0.00414 -0.00008 -0.00422 0.06201 D82 -3.07471 -0.00000 -0.00399 -0.00008 -0.00407 -3.07878 D83 -3.13858 -0.00000 0.00003 -0.00000 0.00002 -3.13855 D84 0.00778 -0.00000 -0.00027 -0.00001 -0.00029 0.00750 D85 0.00236 0.00000 -0.00012 0.00000 -0.00012 0.00224 D86 -3.13447 -0.00000 -0.00042 -0.00001 -0.00043 -3.13489 D87 3.13883 0.00000 -0.00003 0.00001 -0.00002 3.13881 D88 -0.00147 0.00000 -0.00006 0.00000 -0.00006 -0.00153 D89 -0.00212 -0.00000 0.00011 0.00000 0.00011 -0.00201 D90 3.14076 -0.00000 0.00008 -0.00000 0.00008 3.14084 D91 -0.00078 -0.00000 0.00005 -0.00001 0.00004 -0.00073 D92 -3.14092 -0.00000 -0.00005 -0.00001 -0.00006 -3.14098 D93 3.13616 0.00000 0.00034 0.00000 0.00035 3.13650 D94 -0.00399 0.00000 0.00025 -0.00000 0.00024 -0.00375 D95 -0.00107 0.00000 0.00003 0.00001 0.00003 -0.00104 D96 3.14087 0.00000 -0.00003 0.00001 -0.00001 3.14085 D97 3.13908 0.00000 0.00013 0.00001 0.00014 3.13922 D98 -0.00217 0.00000 0.00007 0.00002 0.00009 -0.00208 D99 0.00130 -0.00000 -0.00003 -0.00000 -0.00004 0.00127 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14063 -0.00000 0.00002 -0.00001 0.00001 -3.14062 D102 0.00021 -0.00000 0.00005 -0.00001 0.00004 0.00025 D103 0.00030 0.00000 -0.00004 -0.00000 -0.00004 0.00027 D104 3.14059 0.00000 -0.00001 0.00000 -0.00000 3.14059 D105 -3.14054 -0.00000 -0.00007 -0.00000 -0.00007 -3.14061 D106 -0.00025 -0.00000 -0.00004 0.00000 -0.00003 -0.00028 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.016772 0.000006 NO RMS Displacement 0.002725 0.000004 NO Predicted change in Energy=-6.321480D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199016 5.357072 7.722305 2 9 0 -0.350295 7.418122 1.471280 3 9 0 2.953297 10.149432 4.814585 4 8 0 2.730879 5.925422 5.048010 5 1 0 1.786297 5.732397 4.979027 6 7 0 5.157021 6.088221 1.630898 7 7 0 4.906252 8.150088 2.524872 8 7 0 4.746252 7.199159 3.470363 9 7 0 1.884063 7.727746 8.746474 10 7 0 -0.105946 9.147114 15.942115 11 6 0 5.150978 7.433590 1.443666 12 6 0 4.894081 5.979990 2.920057 13 6 0 4.415174 7.548912 4.827862 14 6 0 2.915508 7.316744 5.135374 15 6 0 2.014998 8.094461 4.123847 16 6 0 1.194130 7.391114 3.237024 17 6 0 0.433710 8.105687 2.324068 18 6 0 0.416819 9.501179 2.308211 19 6 0 1.256537 10.198848 3.161621 20 6 0 2.045798 9.486257 4.025017 21 6 0 2.564528 7.841903 6.471297 22 6 0 2.206967 7.121507 7.593512 23 6 0 1.767215 5.504640 9.340060 24 6 0 1.642781 6.851399 9.725382 25 6 0 1.270407 7.321163 11.068177 26 6 0 1.071240 6.428056 12.128909 27 6 0 0.717190 6.893473 13.385073 28 6 0 0.558030 8.269089 13.595801 29 6 0 0.756936 9.171533 12.541987 30 6 0 1.110253 8.695783 11.290690 31 6 0 0.191901 8.753298 14.890198 32 1 0 5.338553 7.900329 0.485939 33 1 0 4.803251 5.067338 3.490939 34 1 0 1.168846 6.308372 3.198919 35 1 0 -0.299454 9.996489 1.652082 36 1 0 2.579683 8.919891 6.596829 37 1 0 1.615018 4.621655 9.946363 38 1 0 1.194172 5.359900 11.987657 39 1 0 0.564773 6.197947 14.202857 40 1 0 0.633320 10.235946 12.708961 41 1 0 1.265505 9.385424 10.468727 42 1 0 4.668922 8.597178 4.969778 43 1 0 5.000397 6.932130 5.514183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058486 0.000000 3 F 5.656013 5.436126 0.000000 4 O 2.785274 4.951241 4.236297 0.000000 5 H 2.799425 4.439706 4.571556 0.966568 0.000000 6 N 6.810991 5.667860 5.611211 4.193962 4.764279 7 N 6.491793 5.410833 3.613058 4.005947 4.647819 8 N 5.287788 5.478966 3.704824 2.858864 3.631637 9 N 2.601579 7.616868 4.739998 4.200489 4.264345 10 N 9.340371 14.575808 11.583848 11.709329 11.637447 11 C 7.242052 5.501364 4.854759 4.595949 5.168551 12 C 5.541930 5.627669 4.973944 3.034898 3.736172 13 C 4.253624 5.830390 2.983281 2.349688 3.198995 14 C 3.323535 4.909311 2.851044 1.406235 1.951850 15 C 4.525048 3.617756 2.362293 2.463999 2.522495 16 C 5.026417 2.346024 3.632036 2.790971 2.477212 17 C 6.309687 1.347092 4.089974 4.177368 3.809305 18 C 7.047145 2.372350 3.624343 5.064327 4.817930 19 C 6.717953 3.629270 2.369331 4.898399 4.851061 20 C 5.544689 4.066942 1.373598 3.767678 3.881874 21 C 2.805887 5.803098 2.867146 2.392972 2.698616 22 C 1.769147 6.641483 4.177053 2.860889 2.990339 23 C 1.680881 8.370363 6.592481 4.418982 4.367019 24 C 2.560220 8.510213 6.058911 4.890726 4.878591 25 C 3.989339 9.733268 7.066728 6.350077 6.314117 26 C 4.673012 10.797502 8.419627 7.290142 7.219146 27 C 6.051717 11.973021 9.436880 8.631262 8.552935 28 C 6.758005 12.188240 9.294232 9.125720 9.065994 29 C 6.313402 11.263258 8.092777 8.401987 8.371715 30 C 5.006572 10.009317 6.888385 7.019429 7.005411 31 C 8.181782 13.496075 10.540042 10.550448 10.483285 32 H 8.287933 5.793653 5.430016 5.613618 6.124238 33 H 4.976992 6.013672 5.567948 2.730477 3.429099 34 H 4.735740 2.554227 4.533032 2.450660 1.970222 35 H 8.038292 2.585198 4.539296 6.106458 5.796672 36 H 3.755700 6.091907 2.197214 3.374692 3.661539 37 H 2.414193 9.138366 7.660447 5.190262 5.092889 38 H 4.382116 10.826626 8.802675 7.130216 7.043455 39 H 6.736125 12.822606 10.462262 9.411563 9.316003 40 H 7.149934 11.627257 8.228667 9.037176 9.020155 41 H 4.964060 9.350676 5.949931 6.595689 6.614578 42 H 4.916821 6.230747 2.318824 3.301577 4.064060 43 H 3.899275 6.723925 3.876995 2.526161 3.472203 6 7 8 9 10 6 N 0.000000 7 N 2.261276 0.000000 8 N 2.187817 1.350488 0.000000 9 N 8.001982 6.929671 6.025685 0.000000 10 N 15.552059 14.357527 13.523422 7.599472 0.000000 11 C 1.358349 1.319949 2.079967 8.005640 15.516972 12 C 1.320144 2.205821 1.345758 6.786900 14.304018 13 C 3.592288 2.430295 1.440397 4.668408 12.104602 14 C 4.337626 3.387070 2.477440 3.777942 11.369480 15 C 4.484651 3.304416 2.947601 4.638998 12.053129 16 C 4.470086 3.855263 3.564949 5.562677 12.891589 17 C 5.182695 4.477268 4.553439 6.594973 13.668467 18 C 5.880183 4.693335 5.039234 6.837331 13.648515 19 C 5.869764 4.233590 4.612110 6.139277 12.895873 20 C 5.192125 3.495423 3.582026 5.040900 12.114546 21 C 5.764189 4.599230 3.765454 2.377498 9.926298 22 C 6.732255 5.833972 4.842970 1.342056 8.896730 23 C 8.441713 7.956051 6.797014 2.303953 7.769393 24 C 8.857369 8.011503 6.991261 1.335837 6.853913 25 C 10.280474 9.321725 8.356025 2.435608 5.383652 26 C 11.270196 10.483809 9.437729 3.713588 4.829035 27 C 12.590518 11.707744 10.706458 4.855327 3.506410 28 C 13.002530 11.894817 11.009561 5.056420 2.591714 29 C 12.162213 10.890490 10.104418 4.214363 3.507995 30 C 10.792927 9.568017 8.753164 2.830002 4.828933 31 C 14.407084 13.247274 12.392340 6.454495 1.162038 32 H 2.151191 2.099169 3.122378 8.955430 16.434427 33 H 2.151070 3.232219 2.132682 6.574199 13.992018 34 H 4.291001 4.220717 3.696622 5.770747 13.117644 35 H 6.711790 5.591988 6.048995 7.761788 14.316561 36 H 6.270685 4.752510 4.174892 2.554619 9.726182 37 H 9.156613 8.852152 7.641121 3.340646 7.706525 38 H 11.112923 10.540824 9.409805 4.072825 5.627702 39 H 13.384877 12.610893 11.561731 5.818326 3.488906 40 H 12.664555 11.239414 10.558881 4.853527 3.490753 41 H 10.204051 8.825301 8.116185 2.469142 5.647623 42 H 4.204904 2.496754 2.051507 4.772294 11.978897 43 H 3.977011 3.229283 2.076800 4.559852 11.820433 11 12 13 14 15 11 C 0.000000 12 C 2.087745 0.000000 13 C 3.465183 2.516066 0.000000 14 C 4.317371 3.257191 1.548375 0.000000 15 C 4.177858 3.769512 2.560099 1.561713 0.000000 16 C 4.344489 3.972579 3.595941 2.563671 1.398205 17 C 4.845559 4.976817 4.736142 3.832127 2.395789 18 C 5.237808 5.728788 5.113397 4.359823 2.798136 19 C 5.075893 5.575737 4.446966 3.867093 2.435075 20 C 4.529786 4.650545 3.164145 2.587678 1.395641 21 C 5.668643 4.637332 2.492311 1.477724 2.424105 22 C 6.825336 5.510429 3.564782 2.565656 3.608610 23 C 8.804757 7.156794 5.616998 4.720348 5.829018 24 C 9.012947 7.592283 5.670836 4.785870 5.749864 25 C 10.377991 9.017850 6.991635 6.156665 7.026814 26 C 11.481715 9.980874 8.108236 7.287018 8.230954 27 C 12.749408 11.304753 9.345081 8.548058 9.428519 28 C 13.017973 11.747886 9.605882 8.834222 9.584944 29 C 12.062371 10.949131 8.690416 7.934582 8.579504 30 C 10.718417 9.579164 7.348875 6.561144 7.248709 31 C 14.392474 13.156216 10.978943 10.229287 10.939473 32 H 1.081790 3.132122 4.452911 5.275316 4.931337 33 H 3.148236 1.080319 2.845378 3.365645 4.163941 34 H 4.494931 3.750064 3.838103 2.795979 2.182104 35 H 6.026533 6.686766 6.189017 5.445212 3.883816 36 H 5.947750 5.245771 2.894452 2.195156 2.667554 37 H 9.628388 7.871869 6.527538 5.665721 6.791322 38 H 11.451299 9.813012 8.150416 7.331167 8.366067 39 H 13.614590 12.086852 10.224540 9.433817 10.357913 40 H 12.456697 11.493037 9.145179 8.431450 8.955399 41 H 10.017898 9.041348 6.716588 5.953705 6.518115 42 H 3.744300 3.331925 1.087837 2.177474 2.830483 43 H 4.104053 2.765387 1.092677 2.153645 3.492371 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432957 1.395684 0.000000 19 C 2.809440 2.399971 1.385704 0.000000 20 C 2.394974 2.719932 2.366689 1.369734 0.000000 21 C 3.541429 4.670061 4.969620 4.268487 2.992869 22 C 4.480794 5.646246 6.066455 5.478595 4.283944 23 C 6.413600 7.600515 8.200170 7.776214 6.646846 24 C 6.526206 7.603587 7.971119 7.378182 6.292778 25 C 7.831837 8.819012 9.067418 8.413970 7.409113 26 C 8.944730 9.967738 10.311084 9.729618 8.716388 27 C 10.171431 11.130842 11.383638 10.758037 9.802977 28 C 10.415360 11.273602 11.355512 10.634096 9.761908 29 C 9.483848 10.278442 10.244731 9.449670 8.619686 30 C 8.159089 9.011450 9.045133 8.268154 7.368181 31 C 11.775248 12.585130 12.606201 11.865184 11.046552 32 H 5.000401 5.241982 5.486972 5.394934 5.087483 33 H 4.300019 5.448490 6.348116 6.246601 5.235994 34 H 1.083707 2.129820 3.398959 3.891642 3.398593 35 H 3.395705 2.136405 1.090360 2.177330 3.375110 36 H 3.942741 4.850218 4.838194 3.897063 2.687009 37 H 7.270645 8.463649 9.142582 8.790126 7.675432 38 H 8.983284 10.074849 10.556805 10.065695 9.008646 39 H 11.048494 12.031720 12.345680 11.764125 10.797909 40 H 9.905815 10.603011 10.428919 9.567731 8.829949 41 H 7.501993 8.286439 8.205345 7.352248 6.491565 42 H 4.065859 5.017805 5.097209 4.180807 2.926400 43 H 4.459125 5.692865 6.155279 5.497498 4.179813 21 22 23 24 25 21 C 0.000000 22 C 1.380647 0.000000 23 C 3.785276 2.420345 0.000000 24 C 3.524172 2.221741 1.406313 0.000000 25 C 4.803876 3.604206 2.555966 1.470524 0.000000 26 C 6.019755 4.726582 3.019065 2.506556 1.400879 27 C 7.218897 5.984447 4.403809 3.775159 2.420118 28 C 7.413979 6.329566 5.216861 4.262238 2.791940 29 C 6.472140 5.549108 4.971831 3.755132 2.420669 30 C 5.105935 4.165363 3.797361 2.477000 1.401692 31 C 8.794197 7.743698 6.621135 5.691889 4.221615 32 H 6.597206 7.805830 9.843233 10.006312 11.352048 33 H 4.646787 5.271756 6.604618 7.213857 8.658825 34 H 3.874028 4.588173 6.222350 6.566141 7.934814 35 H 6.005786 7.060330 9.140724 8.879304 9.913863 36 H 1.085379 2.089612 4.455263 3.865785 4.925758 37 H 4.831941 3.483615 1.081864 2.240839 2.943563 38 H 6.202293 4.841231 2.712765 2.746580 2.167442 39 H 8.153443 6.872642 5.057008 4.651546 3.403785 40 H 6.954816 6.192246 5.917810 4.623410 3.404999 41 H 4.477652 3.778694 4.072602 2.667618 2.149544 42 H 2.693228 3.888805 6.089587 5.900936 7.097083 43 H 2.770779 3.487510 5.208506 5.386492 6.701569 26 27 28 29 30 26 C 0.000000 27 C 1.385609 0.000000 28 C 2.409265 1.400734 0.000000 29 C 2.792148 2.429389 1.401603 0.000000 30 C 2.417999 2.790924 2.408434 1.384528 0.000000 31 C 3.715468 2.449547 1.429676 2.451179 3.715258 32 H 12.487446 13.738937 13.959149 12.959763 11.629871 33 H 9.507576 10.859307 11.418465 10.730264 9.361622 34 H 8.931325 10.212936 10.597766 9.780607 8.436819 35 H 11.152418 12.178889 12.098413 10.972081 9.827608 36 H 6.252084 7.324992 7.314112 6.223395 4.923595 37 H 2.884837 4.218053 5.266820 5.308009 4.319782 38 H 1.084445 2.128880 3.384403 3.876468 3.408947 39 H 2.147258 1.084324 2.158284 3.411397 3.875235 40 H 3.876631 3.411200 2.158861 1.084498 2.147338 41 H 3.397053 3.874989 3.394895 2.145414 1.084127 42 H 8.300697 9.451771 9.561137 8.542358 7.254501 43 H 7.710186 8.960929 9.318510 8.509519 7.184130 31 32 33 34 35 31 C 0.000000 32 H 15.319865 0.000000 33 H 12.837210 4.164422 0.000000 34 H 11.984076 5.223126 3.851538 0.000000 35 H 13.305438 6.127063 7.329087 4.260378 0.000000 36 H 8.631873 6.781876 5.425216 4.511793 5.822286 37 H 6.598275 10.682417 7.213597 6.969368 10.067231 38 H 4.576510 12.486760 9.236085 8.839804 11.425978 39 H 2.672319 14.623300 11.575326 11.021059 13.141452 40 H 2.674116 13.304006 11.361108 10.303083 11.098738 41 H 4.593650 10.883532 8.935941 7.894789 8.975284 42 H 10.884982 4.586808 3.829462 4.541487 6.135954 43 H 10.693360 5.131764 2.758593 4.519990 7.238408 36 37 38 39 40 36 H 0.000000 37 H 5.533967 0.000000 38 H 6.607133 2.211107 0.000000 39 H 8.325894 4.658911 2.450628 0.000000 40 H 6.548167 6.333715 4.960913 4.306026 0.000000 41 H 4.115262 4.805051 4.303147 4.959310 2.478244 42 H 2.667650 7.063817 8.473752 10.385090 8.880687 43 H 3.314087 6.036829 7.672360 9.782987 9.041648 41 42 43 41 H 0.000000 42 H 6.514831 0.000000 43 H 6.671999 1.782874 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167605 0.0585119 0.0553912 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 2805.6764656858 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.003852 -0.002099 0.001201 Rot= 1.000000 0.000036 -0.000010 -0.000140 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2012 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303615 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0070 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 -0.000007981 -0.000030310 0.000013398 2 9 0.000005848 0.000001768 0.000010846 3 9 0.000031715 0.000020049 0.000029230 4 8 -0.000039379 -0.000051757 -0.000015867 5 1 0.000030326 0.000002339 0.000013953 6 7 -0.000007980 -0.000012636 0.000020069 7 7 -0.000007095 -0.000019713 -0.000022593 8 7 -0.000014460 -0.000007283 0.000032200 9 7 0.000005060 -0.000019045 -0.000042634 10 7 -0.000003725 0.000008729 0.000022133 11 6 0.000012107 0.000039190 -0.000019083 12 6 0.000006248 -0.000008283 -0.000026640 13 6 0.000000455 -0.000022388 0.000000681 14 6 0.000039684 0.000096206 -0.000026258 15 6 -0.000000133 -0.000048725 0.000013836 16 6 -0.000004513 0.000025687 -0.000011277 17 6 -0.000015323 -0.000040562 -0.000023980 18 6 0.000004838 0.000035965 0.000016544 19 6 0.000032812 -0.000000314 0.000032500 20 6 -0.000069024 -0.000004178 -0.000072428 21 6 -0.000022970 -0.000017048 0.000021805 22 6 -0.000002452 0.000059421 0.000023240 23 6 0.000006318 0.000027594 -0.000009310 24 6 0.000001040 -0.000029706 0.000008944 25 6 -0.000004536 -0.000004964 0.000012678 26 6 0.000005135 -0.000011848 -0.000011593 27 6 -0.000001730 -0.000007600 0.000020774 28 6 -0.000003622 0.000005535 0.000017983 29 6 0.000002069 0.000017787 -0.000008995 30 6 0.000003128 0.000005957 0.000005887 31 6 0.000014709 -0.000016802 -0.000039563 32 1 -0.000002974 -0.000001042 0.000000256 33 1 -0.000001828 0.000010271 0.000006367 34 1 0.000009507 0.000004845 0.000022816 35 1 -0.000001718 -0.000012007 -0.000000776 36 1 -0.000001968 -0.000002010 -0.000013678 37 1 0.000004344 0.000002474 -0.000001201 38 1 -0.000000266 0.000009275 0.000003974 39 1 0.000002710 0.000003370 -0.000005609 40 1 0.000003051 -0.000004740 -0.000002407 41 1 0.000000435 -0.000001646 0.000001531 42 1 0.000003816 -0.000009411 -0.000000322 43 1 -0.000011678 0.000007558 0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096206 RMS 0.000021941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049758 RMS 0.000010266 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.23D-08 DEPred=-6.32D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.59D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00259 0.00603 0.00932 0.01190 Eigenvalues --- 0.01255 0.01483 0.01575 0.01719 0.01794 Eigenvalues --- 0.01817 0.01883 0.02013 0.02054 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02167 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02253 Eigenvalues --- 0.02274 0.02301 0.02343 0.02410 0.02457 Eigenvalues --- 0.02491 0.02529 0.02631 0.03744 0.04600 Eigenvalues --- 0.05529 0.06188 0.06546 0.07079 0.07509 Eigenvalues --- 0.08036 0.08493 0.09378 0.11988 0.13036 Eigenvalues --- 0.15745 0.15869 0.15976 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16061 0.16322 Eigenvalues --- 0.16857 0.17597 0.19874 0.22041 0.22269 Eigenvalues --- 0.22975 0.23149 0.23583 0.23783 0.23818 Eigenvalues --- 0.23956 0.24060 0.24600 0.24914 0.24985 Eigenvalues --- 0.25060 0.25179 0.25389 0.25865 0.26834 Eigenvalues --- 0.27552 0.28269 0.31508 0.33375 0.34379 Eigenvalues --- 0.34707 0.34898 0.35059 0.35207 0.35327 Eigenvalues --- 0.35371 0.35444 0.35496 0.35571 0.35768 Eigenvalues --- 0.35824 0.36009 0.36365 0.36774 0.39227 Eigenvalues --- 0.39917 0.41200 0.41763 0.42469 0.42690 Eigenvalues --- 0.43712 0.44829 0.45473 0.45679 0.46560 Eigenvalues --- 0.46694 0.46782 0.47238 0.47944 0.48591 Eigenvalues --- 0.49127 0.50035 0.51880 0.52343 0.53344 Eigenvalues --- 0.54118 0.54336 0.55590 0.56819 0.58992 Eigenvalues --- 0.62240 0.71437 1.27906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.71689274D-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: 1.58952 -0.66037 0.07085 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110673 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34320 0.00003 0.00001 0.00007 0.00007 3.34328 R2 3.17640 -0.00001 0.00004 -0.00000 0.00003 3.17644 R3 2.54564 -0.00001 -0.00002 -0.00002 -0.00004 2.54560 R4 2.59572 0.00005 0.00000 0.00007 0.00007 2.59580 R5 1.82655 -0.00003 -0.00000 -0.00002 -0.00002 1.82652 R6 2.65740 0.00005 -0.00002 0.00005 0.00003 2.65743 R7 2.56691 0.00002 -0.00000 0.00002 0.00002 2.56692 R8 2.49471 -0.00000 -0.00002 -0.00002 -0.00004 2.49467 R9 2.55205 0.00002 -0.00000 0.00001 0.00001 2.55206 R10 2.49434 -0.00001 0.00000 -0.00001 -0.00001 2.49433 R11 2.54311 -0.00000 0.00001 0.00001 0.00002 2.54314 R12 2.72196 0.00000 -0.00001 -0.00001 -0.00002 2.72194 R13 2.53612 -0.00003 -0.00003 -0.00004 -0.00006 2.53605 R14 2.52437 0.00002 0.00002 0.00001 0.00003 2.52440 R15 2.19593 0.00002 0.00000 0.00001 0.00001 2.19594 R16 2.04429 -0.00000 -0.00000 -0.00000 -0.00001 2.04428 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00001 2.04150 R18 2.92600 -0.00002 -0.00004 -0.00004 -0.00008 2.92593 R19 2.05571 -0.00001 -0.00001 -0.00001 -0.00002 2.05570 R20 2.06486 -0.00001 -0.00000 -0.00001 -0.00001 2.06485 R21 2.95121 -0.00002 0.00008 -0.00002 0.00005 2.95126 R22 2.79249 0.00001 -0.00000 0.00002 0.00002 2.79251 R23 2.64222 -0.00003 0.00001 -0.00002 -0.00001 2.64221 R24 2.63738 0.00001 -0.00001 0.00001 -0.00000 2.63738 R25 2.62008 -0.00001 -0.00001 -0.00001 -0.00002 2.62006 R26 2.04791 -0.00001 -0.00000 -0.00001 -0.00001 2.04789 R27 2.63746 0.00003 0.00002 0.00003 0.00006 2.63752 R28 2.61860 0.00001 -0.00002 0.00000 -0.00002 2.61858 R29 2.06048 -0.00000 -0.00000 -0.00000 -0.00001 2.06047 R30 2.58842 -0.00004 -0.00001 -0.00004 -0.00005 2.58837 R31 2.60905 -0.00000 0.00003 -0.00000 0.00002 2.60907 R32 2.05107 -0.00000 -0.00000 -0.00000 -0.00001 2.05106 R33 2.65755 -0.00002 -0.00003 -0.00003 -0.00006 2.65749 R34 2.04443 -0.00000 -0.00000 -0.00001 -0.00001 2.04442 R35 2.77889 0.00001 0.00002 0.00001 0.00003 2.77892 R36 2.64728 0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64881 0.00000 0.00001 0.00001 0.00002 2.64883 R38 2.61842 0.00001 -0.00001 0.00000 -0.00000 2.61842 R39 2.04930 -0.00001 -0.00001 -0.00001 -0.00002 2.04928 R40 2.64700 0.00001 0.00000 0.00001 0.00001 2.64702 R41 2.04908 -0.00001 -0.00000 -0.00001 -0.00001 2.04907 R42 2.64865 0.00001 0.00000 0.00001 0.00001 2.64866 R43 2.70170 -0.00002 -0.00001 -0.00002 -0.00003 2.70166 R44 2.61638 -0.00001 -0.00001 -0.00001 -0.00002 2.61636 R45 2.04940 -0.00001 0.00000 -0.00000 -0.00000 2.04940 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55446 -0.00000 0.00000 -0.00002 -0.00001 1.55444 A2 1.90744 0.00001 0.00002 0.00001 0.00003 1.90748 A3 1.78740 0.00001 -0.00000 0.00001 0.00001 1.78741 A4 1.78567 0.00002 -0.00000 0.00002 0.00001 1.78568 A5 1.91622 -0.00001 -0.00000 -0.00002 -0.00002 1.91620 A6 2.11306 0.00000 -0.00001 -0.00001 -0.00003 2.11303 A7 2.25314 0.00001 0.00002 0.00003 0.00005 2.25319 A8 1.95699 0.00001 0.00002 0.00001 0.00003 1.95702 A9 2.01037 -0.00002 0.00001 -0.00002 -0.00001 2.01036 A10 2.15147 0.00001 0.00000 0.00001 0.00002 2.15149 A11 2.12132 0.00001 -0.00001 0.00001 -0.00001 2.12131 A12 1.92509 0.00000 0.00001 0.00000 0.00001 1.92510 A13 2.21685 0.00001 -0.00001 0.00003 0.00002 2.21687 A14 2.14124 -0.00001 0.00000 -0.00003 -0.00003 2.14121 A15 1.95345 0.00000 0.00001 0.00000 0.00001 1.95346 A16 1.87897 -0.00000 0.00001 -0.00001 -0.00000 1.87896 A17 1.90900 0.00001 0.00000 0.00004 0.00005 1.90905 A18 1.92250 0.00000 0.00001 -0.00000 0.00001 1.92251 A19 1.88531 -0.00001 -0.00003 -0.00003 -0.00006 1.88525 A20 1.91459 -0.00000 0.00001 -0.00001 0.00000 1.91460 A21 1.83711 -0.00001 -0.00001 -0.00006 -0.00007 1.83704 A22 1.95710 0.00000 -0.00001 0.00001 -0.00000 1.95710 A23 1.95691 -0.00001 0.00004 -0.00005 -0.00001 1.95691 A24 1.93389 0.00001 0.00005 0.00007 0.00013 1.93402 A25 1.93510 0.00001 0.00014 0.00007 0.00021 1.93531 A26 1.84587 -0.00001 -0.00020 -0.00004 -0.00024 1.84563 A27 2.09304 0.00000 -0.00002 0.00002 0.00000 2.09304 A28 2.12911 -0.00000 0.00000 -0.00001 -0.00001 2.12910 A29 2.05974 -0.00000 0.00002 -0.00001 0.00001 2.05975 A30 2.07187 0.00001 -0.00001 0.00001 -0.00000 2.07187 A31 2.13955 -0.00003 -0.00001 -0.00009 -0.00009 2.13946 A32 2.07029 0.00002 0.00001 0.00008 0.00009 2.07038 A33 2.06348 0.00000 0.00001 0.00001 0.00003 2.06350 A34 2.08990 0.00001 -0.00001 0.00001 -0.00000 2.08989 A35 2.12873 -0.00002 -0.00001 -0.00002 -0.00003 2.12870 A36 2.08183 0.00001 -0.00000 0.00002 0.00002 2.08184 A37 2.05894 -0.00001 -0.00000 -0.00004 -0.00005 2.05889 A38 2.14120 0.00001 0.00000 0.00002 0.00003 2.14123 A39 2.06628 -0.00001 0.00002 -0.00003 -0.00001 2.06626 A40 2.04356 -0.00001 0.00002 -0.00003 -0.00001 2.04355 A41 2.08501 -0.00000 -0.00000 -0.00001 -0.00001 2.08499 A42 2.15403 0.00002 -0.00002 0.00004 0.00002 2.15405 A43 2.22799 -0.00000 0.00002 -0.00002 -0.00001 2.22799 A44 2.04228 -0.00001 -0.00003 -0.00004 -0.00007 2.04221 A45 2.01289 0.00001 0.00001 0.00006 0.00007 2.01297 A46 1.96806 -0.00001 -0.00001 -0.00001 -0.00002 1.96804 A47 2.19042 -0.00001 -0.00001 -0.00005 -0.00006 2.19036 A48 2.12340 0.00002 0.00002 0.00006 0.00007 2.12347 A49 1.95035 0.00001 -0.00001 0.00002 0.00001 1.95036 A50 2.09886 -0.00001 -0.00004 -0.00000 -0.00005 2.09881 A51 2.23395 -0.00000 0.00006 -0.00001 0.00004 2.23399 A52 1.99487 -0.00001 -0.00000 -0.00000 -0.00000 1.99487 A53 2.10055 0.00001 -0.00003 0.00002 -0.00002 2.10053 A54 2.18772 -0.00000 0.00003 -0.00001 0.00002 2.18774 A55 2.12206 0.00000 0.00003 0.00000 0.00003 2.12209 A56 2.07965 -0.00000 -0.00001 -0.00001 -0.00002 2.07963 A57 2.08148 0.00000 -0.00002 0.00001 -0.00001 2.08147 A58 2.10440 -0.00000 0.00001 -0.00000 0.00001 2.10441 A59 2.10972 0.00000 0.00001 0.00000 0.00002 2.10974 A60 2.06906 -0.00000 -0.00003 -0.00000 -0.00003 2.06903 A61 2.08897 -0.00000 0.00001 -0.00000 0.00000 2.08897 A62 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A63 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09497 A64 2.09796 0.00000 -0.00001 0.00001 -0.00001 2.09795 A65 2.09199 -0.00001 0.00000 -0.00001 -0.00001 2.09198 A66 2.09324 0.00000 0.00001 0.00001 0.00002 2.09325 A67 2.08804 -0.00000 0.00000 -0.00001 -0.00000 2.08803 A68 2.09440 0.00000 -0.00000 0.00000 -0.00000 2.09440 A69 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10553 0.00000 0.00001 0.00000 0.00001 2.10554 A71 2.07958 -0.00000 -0.00001 -0.00001 -0.00002 2.07956 A72 2.09807 -0.00000 0.00000 0.00001 0.00001 2.09808 A73 3.14184 -0.00000 -0.00001 -0.00001 -0.00001 3.14183 A74 3.14130 -0.00000 -0.00004 -0.00000 -0.00004 3.14126 D1 -0.00602 -0.00000 0.00006 -0.00021 -0.00015 -0.00617 D2 3.08114 -0.00001 0.00001 -0.00027 -0.00025 3.08089 D3 0.00153 0.00000 -0.00002 0.00018 0.00016 0.00170 D4 3.13712 0.00000 0.00020 0.00010 0.00031 3.13743 D5 -2.86245 -0.00001 -0.00019 -0.00068 -0.00086 -2.86332 D6 -0.75834 -0.00000 -0.00013 -0.00062 -0.00075 -0.75909 D7 1.31525 -0.00001 -0.00037 -0.00069 -0.00106 1.31419 D8 0.00217 -0.00000 0.00004 -0.00016 -0.00011 0.00206 D9 3.13609 0.00000 0.00000 0.00003 0.00003 3.13612 D10 -0.00504 0.00000 -0.00001 0.00006 0.00005 -0.00499 D11 3.13801 0.00000 -0.00002 0.00006 0.00005 3.13806 D12 -0.00463 -0.00000 0.00005 -0.00013 -0.00008 -0.00471 D13 -3.10774 -0.00000 -0.00001 -0.00019 -0.00020 -3.10794 D14 0.00150 0.00000 -0.00006 0.00018 0.00012 0.00162 D15 -3.13256 -0.00000 -0.00002 -0.00000 -0.00002 -3.13258 D16 0.00642 0.00000 -0.00003 0.00004 0.00002 0.00644 D17 -3.13656 -0.00000 -0.00002 0.00004 0.00002 -3.13654 D18 3.10554 0.00000 0.00004 0.00011 0.00015 3.10569 D19 -0.03744 0.00000 0.00005 0.00011 0.00015 -0.03729 D20 1.78213 -0.00000 0.00008 -0.00013 -0.00006 1.78207 D21 -0.33299 -0.00000 0.00006 -0.00013 -0.00007 -0.33306 D22 -2.41235 -0.00000 0.00004 -0.00014 -0.00010 -2.41245 D23 -1.31280 -0.00000 0.00000 -0.00020 -0.00020 -1.31300 D24 2.85526 -0.00000 -0.00002 -0.00019 -0.00021 2.85505 D25 0.77590 -0.00000 -0.00004 -0.00020 -0.00024 0.77566 D26 0.00899 0.00000 -0.00009 0.00017 0.00009 0.00907 D27 -3.08054 0.00001 -0.00004 0.00024 0.00019 -3.08035 D28 -0.00793 -0.00000 0.00008 -0.00004 0.00004 -0.00789 D29 -3.14015 -0.00000 0.00001 -0.00009 -0.00007 -3.14023 D30 1.14841 0.00001 -0.00009 0.00032 0.00023 1.14864 D31 -0.97089 0.00000 -0.00010 0.00030 0.00020 -0.97069 D32 -3.01502 0.00000 0.00003 0.00026 0.00029 -3.01473 D33 -3.04501 0.00000 -0.00007 0.00031 0.00024 -3.04477 D34 1.11888 0.00000 -0.00008 0.00029 0.00021 1.11908 D35 -0.92525 -0.00000 0.00005 0.00025 0.00030 -0.92495 D36 -0.95414 -0.00000 -0.00008 0.00028 0.00021 -0.95393 D37 -3.07344 -0.00000 -0.00009 0.00026 0.00018 -3.07326 D38 1.16562 -0.00001 0.00004 0.00022 0.00027 1.16588 D39 -0.04197 0.00000 0.00022 0.00003 0.00025 -0.04171 D40 -3.12788 0.00000 0.00022 0.00009 0.00031 -3.12757 D41 2.00510 -0.00000 0.00024 0.00001 0.00025 2.00535 D42 -1.08081 -0.00000 0.00024 0.00007 0.00031 -1.08050 D43 -2.17991 0.00001 0.00031 0.00011 0.00042 -2.17949 D44 1.01736 0.00001 0.00031 0.00017 0.00048 1.01785 D45 0.09920 0.00000 -0.00021 0.00022 0.00002 0.09922 D46 -3.03503 0.00000 -0.00005 0.00018 0.00012 -3.03490 D47 -1.94854 0.00001 -0.00031 0.00029 -0.00003 -1.94856 D48 1.20042 0.00001 -0.00016 0.00024 0.00008 1.20050 D49 2.23726 -0.00000 -0.00033 0.00018 -0.00015 2.23711 D50 -0.89697 -0.00000 -0.00018 0.00014 -0.00004 -0.89701 D51 -3.10990 0.00000 0.00007 0.00009 0.00016 -3.10973 D52 -0.02743 0.00000 0.00002 0.00012 0.00014 -0.02729 D53 -0.02180 0.00000 0.00007 0.00003 0.00011 -0.02169 D54 3.06067 0.00000 0.00002 0.00006 0.00009 3.06076 D55 0.05296 -0.00000 -0.00008 -0.00007 -0.00015 0.05282 D56 -3.12583 0.00000 -0.00008 -0.00016 -0.00024 -3.12608 D57 -3.03397 -0.00000 -0.00009 -0.00000 -0.00009 -3.03406 D58 0.07042 0.00000 -0.00009 -0.00010 -0.00019 0.07024 D59 3.13779 0.00000 0.00005 0.00004 0.00009 3.13787 D60 -0.05393 -0.00000 -0.00005 0.00003 -0.00002 -0.05395 D61 0.05294 -0.00000 0.00010 0.00002 0.00012 0.05306 D62 -3.13877 -0.00000 0.00000 0.00000 0.00001 -3.13876 D63 -3.10801 -0.00000 -0.00007 -0.00003 -0.00011 -3.10812 D64 0.08519 -0.00000 -0.00002 -0.00005 -0.00007 0.08512 D65 0.08444 0.00000 0.00002 -0.00002 0.00000 0.08444 D66 -3.00554 0.00000 0.00007 -0.00004 0.00003 -3.00550 D67 -0.03642 -0.00000 -0.00003 -0.00005 -0.00007 -0.03649 D68 3.05101 -0.00000 -0.00008 -0.00003 -0.00011 3.05090 D69 3.06280 0.00000 0.00006 0.00001 0.00007 3.06287 D70 -0.04075 -0.00000 0.00006 0.00011 0.00017 -0.04058 D71 0.08274 -0.00000 0.00041 -0.00002 0.00039 0.08313 D72 -3.11783 -0.00000 0.00036 -0.00009 0.00027 -3.11756 D73 -3.06611 0.00000 0.00025 0.00003 0.00029 -3.06583 D74 0.01651 -0.00000 0.00021 -0.00004 0.00016 0.01667 D75 0.00326 -0.00000 -0.00003 -0.00012 -0.00016 0.00311 D76 3.13495 -0.00000 0.00003 -0.00007 -0.00003 3.13491 D77 -3.13175 -0.00000 -0.00027 -0.00004 -0.00031 -3.13206 D78 -0.00006 -0.00000 -0.00021 0.00001 -0.00019 -0.00025 D79 -3.09005 -0.00000 -0.00199 0.00005 -0.00194 -3.09199 D80 0.05234 -0.00000 -0.00192 0.00002 -0.00190 0.05044 D81 0.06201 -0.00000 -0.00206 -0.00001 -0.00207 0.05994 D82 -3.07878 -0.00000 -0.00199 -0.00004 -0.00203 -3.08081 D83 -3.13855 -0.00000 0.00001 -0.00001 -0.00000 -3.13856 D84 0.00750 -0.00000 -0.00014 -0.00001 -0.00015 0.00735 D85 0.00224 0.00000 -0.00006 0.00002 -0.00004 0.00220 D86 -3.13489 0.00000 -0.00021 0.00003 -0.00018 -3.13508 D87 3.13881 0.00000 -0.00001 0.00001 0.00000 3.13881 D88 -0.00153 0.00000 -0.00003 0.00002 -0.00001 -0.00154 D89 -0.00201 -0.00000 0.00006 -0.00002 0.00004 -0.00197 D90 3.14084 -0.00000 0.00004 -0.00001 0.00003 3.14087 D91 -0.00073 -0.00000 0.00002 -0.00001 0.00001 -0.00072 D92 -3.14098 -0.00000 -0.00003 -0.00001 -0.00004 -3.14102 D93 3.13650 -0.00000 0.00017 -0.00002 0.00015 3.13666 D94 -0.00375 -0.00000 0.00012 -0.00002 0.00010 -0.00365 D95 -0.00104 -0.00000 0.00002 -0.00000 0.00001 -0.00102 D96 3.14085 0.00000 -0.00001 0.00001 0.00000 3.14086 D97 3.13922 0.00000 0.00007 -0.00000 0.00007 3.13928 D98 -0.00208 0.00000 0.00004 0.00001 0.00005 -0.00202 D99 0.00127 0.00000 -0.00002 0.00000 -0.00001 0.00125 D100 -3.14104 0.00000 -0.00000 0.00001 0.00000 -3.14104 D101 -3.14062 -0.00000 0.00000 -0.00001 -0.00000 -3.14062 D102 0.00025 -0.00000 0.00002 -0.00000 0.00002 0.00027 D103 0.00027 0.00000 -0.00002 0.00001 -0.00001 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14061 -0.00000 -0.00003 0.00000 -0.00003 -3.14064 D106 -0.00028 -0.00000 -0.00002 -0.00000 -0.00002 -0.00030 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006681 0.000006 NO RMS Displacement 0.001107 0.000004 NO Predicted change in Energy=-4.848233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200174 5.357072 7.722536 2 9 0 -0.351320 7.417515 1.472527 3 9 0 2.953622 10.149328 4.814128 4 8 0 2.731445 5.925329 5.048133 5 1 0 1.786849 5.732099 4.980101 6 7 0 5.157021 6.088851 1.630307 7 7 0 4.905989 8.150525 2.524639 8 7 0 4.746274 7.199417 3.470004 9 7 0 1.883977 7.727715 8.746373 10 7 0 -0.106828 9.147276 15.941744 11 6 0 5.150802 7.434260 1.443305 12 6 0 4.894249 5.980360 2.919457 13 6 0 4.415456 7.548944 4.827614 14 6 0 2.915899 7.316696 5.135393 15 6 0 2.014980 8.094258 4.124067 16 6 0 1.193742 7.390767 3.237709 17 6 0 0.433124 8.105176 2.324804 18 6 0 0.416408 9.500697 2.308604 19 6 0 1.256469 10.198488 3.161561 20 6 0 2.045830 9.486032 4.024933 21 6 0 2.564802 7.841910 6.471274 22 6 0 2.207308 7.121535 7.593539 23 6 0 1.768334 5.504650 9.340298 24 6 0 1.643085 6.851366 9.725398 25 6 0 1.270424 7.321149 11.068127 26 6 0 1.069403 6.427970 12.128445 27 6 0 0.715127 6.893440 13.384525 28 6 0 0.557590 8.269197 13.595590 29 6 0 0.758328 9.171719 12.542181 30 6 0 1.111851 8.695907 11.290974 31 6 0 0.191239 8.753440 14.889892 32 1 0 5.338180 7.901200 0.485641 33 1 0 4.803627 5.067610 3.490208 34 1 0 1.168394 6.308022 3.199978 35 1 0 -0.300041 9.995889 1.652585 36 1 0 2.579722 8.919917 6.596626 37 1 0 1.616843 4.621649 9.946748 38 1 0 1.190912 5.359697 11.986925 39 1 0 0.561238 6.197848 14.201973 40 1 0 0.635970 10.236235 12.709408 41 1 0 1.268515 9.385595 10.469322 42 1 0 4.669213 8.597182 4.969643 43 1 0 5.000777 6.932069 5.513759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058198 0.000000 3 F 5.656168 5.436151 0.000000 4 O 2.785246 4.951265 4.236306 0.000000 5 H 2.798648 4.440210 4.571741 0.966555 0.000000 6 N 6.811291 5.668515 5.610629 4.194244 4.765128 7 N 6.491759 5.411427 3.612300 4.006015 4.648345 8 N 5.287805 5.479320 3.704355 2.858903 3.632026 9 N 2.601571 7.615880 4.740349 4.200450 4.263417 10 N 9.340411 14.574296 11.584226 11.709291 11.636454 11 C 7.242214 5.502225 4.854033 4.596189 5.169377 12 C 5.542210 5.628056 4.973540 3.035129 3.736819 13 C 4.253510 5.830612 2.983143 2.349605 3.199023 14 C 3.323507 4.909325 2.851041 1.406251 1.951876 15 C 4.524981 3.617737 2.362318 2.464036 2.522822 16 C 5.026181 2.346018 3.632070 2.790999 2.477677 17 C 6.309521 1.347073 4.090012 4.177384 3.809812 18 C 7.047135 2.372357 3.624338 5.064354 4.818437 19 C 6.718063 3.629274 2.369330 4.898428 4.851496 20 C 5.544763 4.066924 1.373636 3.767707 3.882193 21 C 2.805892 5.802702 2.867315 2.392986 2.698168 22 C 1.769187 6.640857 4.177277 2.860896 2.989545 23 C 1.680899 8.369815 6.592735 4.418963 4.366165 24 C 2.560218 8.509292 6.059261 4.890693 4.877630 25 C 3.989362 9.732157 7.067125 6.350057 6.313148 26 C 4.673062 10.795659 8.420097 7.290121 7.217880 27 C 6.051770 11.971118 9.437339 8.631235 8.551705 28 C 6.758056 12.186884 9.294619 9.125699 9.065021 29 C 6.313433 11.262584 8.093074 8.401964 8.371015 30 C 5.006597 10.008849 6.888693 7.019420 7.004777 31 C 8.181817 13.494620 10.540412 10.550407 10.482292 32 H 8.288083 5.794679 5.429180 5.613864 6.125122 33 H 4.977384 6.013865 5.567687 2.730705 3.429618 34 H 4.735230 2.554329 4.533006 2.450563 1.970535 35 H 8.038283 2.585162 4.539297 6.106481 5.797186 36 H 3.755742 6.091356 2.197397 3.374673 3.661146 37 H 2.414176 9.137996 7.660679 5.190217 5.092111 38 H 4.382195 10.824310 8.803223 7.130219 7.041975 39 H 6.736180 12.820263 10.462759 9.411528 9.314611 40 H 7.149955 11.627012 8.228883 9.037149 9.019642 41 H 4.964053 9.350911 5.950134 6.595673 6.614246 42 H 4.916593 6.231147 2.318749 3.301500 4.064091 43 H 3.899062 6.723999 3.876995 2.525906 3.471895 6 7 8 9 10 6 N 0.000000 7 N 2.261271 0.000000 8 N 2.187819 1.350492 0.000000 9 N 8.002318 6.929740 6.025937 0.000000 10 N 15.552469 14.357595 13.523722 7.599461 0.000000 11 C 1.358358 1.319944 2.079977 8.005815 15.517146 12 C 1.320124 2.205818 1.345770 6.787336 14.304547 13 C 3.592292 2.430271 1.440387 4.668727 12.104941 14 C 4.337725 3.386999 2.477407 3.777960 11.369482 15 C 4.484743 3.304432 2.947628 4.638667 12.052733 16 C 4.470605 3.855708 3.565258 5.561955 12.890667 17 C 5.182962 4.477557 4.553586 6.594241 13.667427 18 C 5.879982 4.693184 5.039095 6.836820 13.647754 19 C 5.869255 4.233063 4.611757 6.139106 12.895608 20 C 5.191780 3.494993 3.581753 5.040821 12.114415 21 C 5.764353 4.599165 3.765533 2.377529 9.926298 22 C 6.732561 5.833990 4.843135 1.342022 8.896705 23 C 8.442064 7.956050 6.797111 2.303939 7.769430 24 C 8.857746 8.011572 6.991486 1.335854 6.853930 25 C 10.280886 9.321822 8.356304 2.435627 5.383652 26 C 11.270959 10.484259 9.438386 3.713661 4.829015 27 C 12.591244 11.708147 10.707077 4.855376 3.506387 28 C 13.002948 11.894898 11.009859 5.056422 2.591700 29 C 12.162301 10.890228 10.104360 4.214308 3.508008 30 C 10.792989 9.567734 8.753061 2.829941 4.828931 31 C 14.407485 13.247334 12.392626 6.454479 1.162042 32 H 2.151206 2.099159 3.122383 8.955519 16.434474 33 H 2.151058 3.232208 2.132674 6.574784 13.992748 34 H 4.291974 4.221435 3.697123 5.769756 13.116407 35 H 6.711554 5.591833 6.048847 7.761210 14.315639 36 H 6.270705 4.752322 4.174906 2.554764 9.726277 37 H 9.156895 8.852070 7.641102 3.340644 7.706641 38 H 11.114010 10.541602 9.410798 4.072963 5.627652 39 H 13.385809 12.611500 11.562561 5.818393 3.488874 40 H 12.664405 11.238895 10.558572 4.853435 3.490785 41 H 10.203782 8.824658 8.115703 2.468990 5.647634 42 H 4.204860 2.496720 2.051488 4.772547 11.979155 43 H 3.977013 3.229312 2.076821 4.560404 11.821067 11 12 13 14 15 11 C 0.000000 12 C 2.087743 0.000000 13 C 3.465175 2.516100 0.000000 14 C 4.317421 3.257304 1.548333 0.000000 15 C 4.177974 3.769594 2.560202 1.561742 0.000000 16 C 4.345125 3.972944 3.596145 2.563692 1.398199 17 C 4.845995 4.976956 4.736288 3.832139 2.395775 18 C 5.237690 5.728610 5.113427 4.359822 2.798108 19 C 5.075351 5.575362 4.446911 3.867097 2.435065 20 C 4.529396 4.650301 3.164133 2.587693 1.395641 21 C 5.668690 4.637573 2.492461 1.477733 2.423915 22 C 6.825492 5.510805 3.564959 2.565672 3.608381 23 C 8.804941 7.157153 5.617001 4.720344 5.828890 24 C 9.013152 7.592730 5.671062 4.785889 5.749608 25 C 10.378214 9.018350 6.991932 6.156699 7.026522 26 C 11.482277 9.981747 8.108933 7.287123 8.230474 27 C 12.749919 11.305592 9.345739 8.548142 9.428025 28 C 13.018170 11.748413 9.606211 8.834241 9.584588 29 C 12.062241 10.949312 8.690370 7.934528 8.579320 30 C 10.718277 9.579301 7.348765 6.561097 7.248598 31 C 14.392644 13.156731 10.979265 10.229284 10.939083 32 H 1.081787 3.132118 4.452891 5.275347 4.931438 33 H 3.148234 1.080316 2.845409 3.365790 4.164004 34 H 4.495986 3.750739 3.838293 2.795895 2.182037 35 H 6.026394 6.686559 6.189043 5.445208 3.883779 36 H 5.947635 5.245913 2.894632 2.195117 2.667245 37 H 9.628510 7.872122 6.527390 5.665683 6.791255 38 H 11.452182 9.814220 8.151455 7.331366 8.365491 39 H 13.615301 12.087905 10.225412 9.433935 10.357312 40 H 12.456318 11.492978 9.144874 8.431339 8.955322 41 H 10.017427 9.041130 6.716054 5.953572 6.518206 42 H 3.744246 3.331915 1.087828 2.177436 2.830704 43 H 4.104060 2.765412 1.092671 2.153559 3.492408 16 17 18 19 20 16 C 0.000000 17 C 1.386476 0.000000 18 C 2.432959 1.395715 0.000000 19 C 2.809453 2.400002 1.385694 0.000000 20 C 2.394976 2.719931 2.366647 1.369707 0.000000 21 C 3.541084 4.669751 4.969406 4.268418 2.992833 22 C 4.480297 5.645782 6.066158 5.478518 4.283908 23 C 6.413204 7.600176 8.200050 7.776304 6.646917 24 C 6.525562 7.602949 7.970729 7.378120 6.292771 25 C 7.831102 8.818246 9.066919 8.413861 7.409085 26 C 8.943580 9.966407 10.310060 9.729173 8.716195 27 C 10.170264 11.129477 11.382577 10.757573 9.802768 28 C 10.414510 11.272666 11.354848 10.633887 9.761814 29 C 9.483384 10.278038 10.244571 9.449785 8.619742 30 C 8.158748 9.011206 9.045126 8.268374 7.368307 31 C 11.774347 12.584125 12.605471 11.864933 11.046426 32 H 5.001079 5.242491 5.486841 5.394298 5.087028 33 H 4.300243 5.448512 6.347924 6.246299 5.235822 34 H 1.083699 2.129863 3.399001 3.891652 3.398557 35 H 3.395683 2.136399 1.090355 2.177332 3.375070 36 H 3.942279 4.849758 4.837806 3.896847 2.686844 37 H 7.270367 8.463462 9.142615 8.790322 7.675555 38 H 8.981873 10.073157 10.555456 10.065051 9.008376 39 H 11.047090 12.030023 12.344311 11.763467 10.797606 40 H 9.905598 10.602950 10.429091 9.568062 8.830096 41 H 7.502076 8.286768 8.205891 7.352843 6.491875 42 H 4.066194 5.018137 5.097433 4.180929 2.926546 43 H 4.459185 5.692897 6.155267 5.497470 4.179838 21 22 23 24 25 21 C 0.000000 22 C 1.380660 0.000000 23 C 3.785293 2.420368 0.000000 24 C 3.524211 2.221747 1.406283 0.000000 25 C 4.803922 3.604213 2.555968 1.470542 0.000000 26 C 6.019887 4.726652 3.019071 2.506594 1.400876 27 C 7.218998 5.984492 4.403834 3.775194 2.420122 28 C 7.413997 6.329559 5.216908 4.262269 2.791953 29 C 6.472067 5.549040 4.971877 3.755143 2.420679 30 C 5.105868 4.165296 3.797398 2.477009 1.401702 31 C 8.794193 7.743669 6.621167 5.691902 4.221610 32 H 6.597192 7.805924 9.843384 10.006447 11.352185 33 H 4.647131 5.272268 6.605116 7.214458 8.659493 34 H 3.873518 4.587431 6.221645 6.565185 7.933763 35 H 6.005556 7.060003 9.140587 8.878855 9.913275 36 H 1.085374 2.089666 4.455349 3.865929 4.925915 37 H 4.831939 3.483629 1.081861 2.240830 2.943602 38 H 6.202529 4.841382 2.712760 2.746642 2.167442 39 H 8.153583 6.872710 5.057023 4.651581 3.403783 40 H 6.954675 6.192138 5.917858 4.623412 3.405006 41 H 4.477467 3.778548 4.072622 2.667591 2.149537 42 H 2.693302 3.888874 6.089456 5.901062 7.097290 43 H 2.771032 3.487815 5.208514 5.386883 6.702083 26 27 28 29 30 26 C 0.000000 27 C 1.385608 0.000000 28 C 2.409271 1.400740 0.000000 29 C 2.792150 2.429395 1.401610 0.000000 30 C 2.417995 2.790920 2.408432 1.384520 0.000000 31 C 3.715450 2.449528 1.429658 2.451182 3.715246 32 H 12.487905 13.739338 13.959235 12.959530 11.629645 33 H 9.508636 10.860341 11.419183 10.730628 9.361928 34 H 8.929822 10.211423 10.596605 9.779860 8.436196 35 H 11.151191 12.177609 12.097617 10.971905 9.827610 36 H 6.252351 7.325223 7.314229 6.223383 4.923588 37 H 2.884837 4.218108 5.266941 5.308150 4.319900 38 H 1.084435 2.128855 3.384389 3.876461 3.408944 39 H 2.147255 1.084321 2.158287 3.411402 3.875228 40 H 3.876631 3.411206 2.158865 1.084496 2.147330 41 H 3.397041 3.874982 3.394895 2.145409 1.084124 42 H 8.301359 9.452395 9.561380 8.542157 7.254226 43 H 7.711283 8.961989 9.319110 8.509590 7.184085 31 32 33 34 35 31 C 0.000000 32 H 15.319914 0.000000 33 H 12.837923 4.164421 0.000000 34 H 11.982862 5.224266 3.851983 0.000000 35 H 13.304560 6.126909 7.328862 4.260409 0.000000 36 H 8.631965 6.781668 5.425483 4.511215 5.821880 37 H 6.598387 10.682526 7.213972 6.968778 10.067276 38 H 4.576467 12.487538 9.237491 8.838002 11.424351 39 H 2.672299 14.623896 11.576580 11.019286 13.139788 40 H 2.674132 13.303520 11.361237 10.302601 11.098973 41 H 4.593646 10.882991 8.935885 7.894608 8.975949 42 H 10.885220 4.586740 3.829449 4.541773 6.136183 43 H 10.693966 5.131767 2.758593 4.519976 7.238393 36 37 38 39 40 36 H 0.000000 37 H 5.534037 0.000000 38 H 6.607517 2.210985 0.000000 39 H 8.326178 4.658931 2.450596 0.000000 40 H 6.548050 6.333875 4.960903 4.306031 0.000000 41 H 4.115080 4.805164 4.303138 4.959300 2.478243 42 H 2.667810 7.063526 8.474794 10.385961 8.880175 43 H 3.314461 6.036592 7.673937 9.784357 9.041372 41 42 43 41 H 0.000000 42 H 6.514047 0.000000 43 H 6.671369 1.782863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167402 0.0585128 0.0553933 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 2805.6800477869 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.001559 -0.000832 0.000444 Rot= 1.000000 0.000014 -0.000004 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 231. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303622 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0070 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 0.000001745 -0.000018528 0.000025757 2 9 0.000003260 -0.000003124 0.000001836 3 9 0.000016162 0.000004480 0.000016768 4 8 -0.000026453 -0.000042222 -0.000017573 5 1 0.000017262 0.000001995 0.000001555 6 7 0.000005943 -0.000007001 0.000005031 7 7 0.000010253 -0.000017777 -0.000016269 8 7 -0.000010980 -0.000011433 0.000015961 9 7 0.000009296 -0.000009390 -0.000029145 10 7 0.000000087 0.000005852 0.000014035 11 6 -0.000009825 0.000032432 -0.000018586 12 6 -0.000000822 -0.000001338 -0.000003426 13 6 -0.000009620 -0.000014013 0.000006758 14 6 0.000008977 0.000079311 -0.000013581 15 6 0.000012245 -0.000049178 0.000016811 16 6 0.000001038 0.000020523 -0.000008530 17 6 -0.000013833 -0.000016573 -0.000013964 18 6 0.000001774 0.000013119 0.000010303 19 6 0.000018536 0.000005973 0.000024571 20 6 -0.000033671 0.000005290 -0.000046598 21 6 -0.000011587 -0.000014408 0.000007986 22 6 -0.000004675 0.000036142 0.000016177 23 6 0.000001575 0.000013501 -0.000022417 24 6 0.000000606 -0.000015087 0.000020302 25 6 -0.000001206 0.000002842 0.000005167 26 6 0.000005162 -0.000009823 -0.000012097 27 6 -0.000001831 0.000000611 0.000018186 28 6 0.000001794 -0.000001183 0.000005615 29 6 0.000000290 0.000014468 -0.000000872 30 6 0.000003494 -0.000002929 -0.000000691 31 6 0.000006221 -0.000008878 -0.000021919 32 1 -0.000001555 -0.000001779 -0.000001963 33 1 -0.000001949 0.000006438 0.000006783 34 1 0.000003638 0.000001170 0.000017696 35 1 -0.000004198 -0.000007840 -0.000001173 36 1 -0.000003649 0.000001347 -0.000006971 37 1 0.000000917 -0.000000011 -0.000001070 38 1 0.000000119 0.000005697 0.000003198 39 1 0.000002822 0.000002047 -0.000003793 40 1 0.000002837 -0.000003324 -0.000001753 41 1 0.000000330 0.000000456 0.000001339 42 1 0.000006056 -0.000003586 -0.000000570 43 1 -0.000006585 0.000005737 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079311 RMS 0.000015218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041530 RMS 0.000007462 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.29D-08 DEPred=-4.85D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.60D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00264 0.00561 0.00909 0.01192 Eigenvalues --- 0.01278 0.01480 0.01575 0.01717 0.01795 Eigenvalues --- 0.01816 0.01869 0.02032 0.02065 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02185 0.02208 0.02214 0.02225 0.02273 Eigenvalues --- 0.02300 0.02354 0.02359 0.02395 0.02485 Eigenvalues --- 0.02520 0.02526 0.02889 0.03751 0.04648 Eigenvalues --- 0.05526 0.06283 0.06526 0.06963 0.07538 Eigenvalues --- 0.07991 0.08493 0.09410 0.11952 0.12946 Eigenvalues --- 0.15486 0.15866 0.15974 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16067 0.16231 Eigenvalues --- 0.16381 0.17735 0.19875 0.22044 0.22292 Eigenvalues --- 0.22763 0.23031 0.23577 0.23737 0.23837 Eigenvalues --- 0.23875 0.24166 0.24270 0.24926 0.24997 Eigenvalues --- 0.25062 0.25110 0.25438 0.25865 0.26342 Eigenvalues --- 0.27616 0.28283 0.31949 0.33220 0.34365 Eigenvalues --- 0.34789 0.34947 0.35117 0.35270 0.35325 Eigenvalues --- 0.35372 0.35444 0.35512 0.35529 0.35761 Eigenvalues --- 0.35816 0.35949 0.36427 0.38043 0.39634 Eigenvalues --- 0.39898 0.41191 0.41769 0.42070 0.42473 Eigenvalues --- 0.43888 0.44763 0.45140 0.45682 0.46140 Eigenvalues --- 0.46666 0.46782 0.47113 0.47255 0.48529 Eigenvalues --- 0.49217 0.50695 0.51746 0.52401 0.52799 Eigenvalues --- 0.54083 0.54380 0.55222 0.55677 0.57651 Eigenvalues --- 0.60716 0.67719 1.27142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.51003503D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24243 0.51929 -1.48369 0.72197 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085511 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34328 0.00002 0.00009 0.00002 0.00011 3.34339 R2 3.17644 -0.00002 0.00000 -0.00005 -0.00004 3.17640 R3 2.54560 -0.00000 -0.00003 0.00001 -0.00002 2.54558 R4 2.59580 0.00002 0.00007 0.00003 0.00010 2.59589 R5 1.82652 -0.00002 -0.00001 -0.00002 -0.00003 1.82650 R6 2.65743 0.00004 0.00007 0.00004 0.00011 2.65754 R7 2.56692 0.00001 0.00002 0.00002 0.00004 2.56696 R8 2.49467 0.00001 -0.00003 0.00001 -0.00002 2.49465 R9 2.55206 0.00002 0.00001 0.00001 0.00002 2.55208 R10 2.49433 -0.00001 -0.00001 -0.00001 -0.00002 2.49431 R11 2.54314 -0.00001 0.00002 -0.00001 0.00000 2.54314 R12 2.72194 0.00001 -0.00001 0.00001 -0.00001 2.72193 R13 2.53605 -0.00002 -0.00004 -0.00001 -0.00004 2.53601 R14 2.52440 0.00002 0.00002 0.00000 0.00002 2.52442 R15 2.19594 0.00001 0.00001 0.00000 0.00001 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00001 -0.00003 -0.00001 -0.00004 2.92588 R19 2.05570 -0.00000 -0.00001 -0.00000 -0.00001 2.05569 R20 2.06485 -0.00001 -0.00001 -0.00000 -0.00001 2.06483 R21 2.95126 -0.00003 -0.00003 -0.00009 -0.00012 2.95115 R22 2.79251 0.00001 0.00004 0.00001 0.00005 2.79256 R23 2.64221 -0.00002 -0.00002 -0.00002 -0.00004 2.64218 R24 2.63738 0.00001 0.00000 0.00001 0.00002 2.63740 R25 2.62006 -0.00000 -0.00001 0.00000 -0.00000 2.62006 R26 2.04789 -0.00000 -0.00001 -0.00000 -0.00001 2.04788 R27 2.63752 0.00002 0.00004 0.00000 0.00004 2.63756 R28 2.61858 0.00001 -0.00000 0.00003 0.00002 2.61861 R29 2.06047 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58837 -0.00002 -0.00005 -0.00001 -0.00006 2.58831 R31 2.60907 0.00000 0.00000 -0.00001 -0.00001 2.60906 R32 2.05106 0.00000 -0.00001 0.00000 -0.00000 2.05106 R33 2.65749 -0.00001 -0.00004 0.00001 -0.00003 2.65746 R34 2.04442 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00001 -0.00000 0.00001 2.77893 R36 2.64727 0.00000 -0.00001 0.00001 -0.00000 2.64727 R37 2.64883 -0.00000 0.00001 -0.00000 0.00000 2.64884 R38 2.61842 0.00001 0.00000 0.00001 0.00001 2.61843 R39 2.04928 -0.00001 -0.00000 -0.00001 -0.00001 2.04927 R40 2.64702 -0.00000 0.00001 -0.00000 0.00000 2.64702 R41 2.04907 -0.00000 -0.00000 -0.00001 -0.00001 2.04906 R42 2.64866 0.00001 0.00001 0.00000 0.00002 2.64868 R43 2.70166 -0.00001 -0.00002 -0.00001 -0.00003 2.70163 R44 2.61636 -0.00000 -0.00001 0.00000 -0.00001 2.61635 R45 2.04940 -0.00000 -0.00000 -0.00001 -0.00001 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55444 0.00000 -0.00001 -0.00000 -0.00002 1.55442 A2 1.90748 0.00000 0.00002 -0.00002 0.00000 1.90748 A3 1.78741 0.00001 0.00000 0.00001 0.00001 1.78742 A4 1.78568 0.00002 0.00002 0.00001 0.00003 1.78571 A5 1.91620 -0.00001 -0.00002 0.00000 -0.00002 1.91618 A6 2.11303 0.00001 -0.00001 0.00001 -0.00000 2.11303 A7 2.25319 0.00000 0.00004 -0.00001 0.00003 2.25322 A8 1.95702 0.00001 0.00001 0.00001 0.00002 1.95704 A9 2.01036 -0.00002 -0.00001 -0.00002 -0.00003 2.01033 A10 2.15149 0.00001 0.00001 0.00000 0.00001 2.15150 A11 2.12131 0.00001 0.00000 0.00002 0.00002 2.12133 A12 1.92510 0.00000 0.00002 -0.00001 0.00001 1.92511 A13 2.21687 0.00001 0.00002 0.00003 0.00005 2.21692 A14 2.14121 -0.00001 -0.00004 -0.00002 -0.00006 2.14115 A15 1.95346 0.00000 0.00002 -0.00001 0.00001 1.95347 A16 1.87896 -0.00000 0.00001 -0.00001 -0.00000 1.87896 A17 1.90905 0.00000 0.00002 0.00002 0.00004 1.90908 A18 1.92251 0.00000 0.00001 0.00001 0.00003 1.92254 A19 1.88525 -0.00000 -0.00005 0.00001 -0.00005 1.88520 A20 1.91460 -0.00000 -0.00001 -0.00002 -0.00003 1.91457 A21 1.83704 -0.00000 -0.00007 -0.00003 -0.00010 1.83695 A22 1.95710 -0.00001 -0.00004 0.00000 -0.00004 1.95706 A23 1.95691 0.00001 0.00000 -0.00002 -0.00002 1.95689 A24 1.93402 0.00001 0.00006 0.00003 0.00009 1.93411 A25 1.93531 -0.00000 0.00006 -0.00003 0.00004 1.93535 A26 1.84563 -0.00000 -0.00002 0.00005 0.00003 1.84566 A27 2.09304 0.00001 0.00001 0.00004 0.00005 2.09310 A28 2.12910 -0.00001 -0.00001 -0.00001 -0.00002 2.12908 A29 2.05975 -0.00000 -0.00000 -0.00003 -0.00003 2.05972 A30 2.07187 0.00001 0.00001 0.00001 0.00002 2.07189 A31 2.13946 -0.00002 -0.00011 -0.00003 -0.00014 2.13932 A32 2.07038 0.00001 0.00010 0.00002 0.00013 2.07050 A33 2.06350 0.00000 0.00002 -0.00001 0.00001 2.06352 A34 2.08989 0.00001 0.00000 0.00002 0.00002 2.08992 A35 2.12870 -0.00001 -0.00002 -0.00001 -0.00004 2.12867 A36 2.08184 0.00001 0.00001 0.00003 0.00004 2.08189 A37 2.05889 -0.00001 -0.00004 -0.00004 -0.00008 2.05882 A38 2.14123 0.00001 0.00003 0.00001 0.00004 2.14126 A39 2.06626 -0.00001 -0.00002 -0.00006 -0.00007 2.06619 A40 2.04355 -0.00002 -0.00002 -0.00005 -0.00007 2.04347 A41 2.08499 0.00000 -0.00000 -0.00000 -0.00000 2.08499 A42 2.15405 0.00001 0.00002 0.00005 0.00008 2.15413 A43 2.22799 0.00002 0.00002 0.00002 0.00004 2.22802 A44 2.04221 -0.00002 -0.00006 -0.00002 -0.00008 2.04213 A45 2.01297 -0.00000 0.00004 0.00000 0.00005 2.01301 A46 1.96804 -0.00001 -0.00002 -0.00000 -0.00003 1.96802 A47 2.19036 0.00000 -0.00003 -0.00001 -0.00004 2.19032 A48 2.12347 0.00000 0.00005 0.00001 0.00005 2.12353 A49 1.95036 0.00001 0.00001 0.00002 0.00004 1.95040 A50 2.09881 -0.00001 0.00002 -0.00002 0.00000 2.09882 A51 2.23399 -0.00000 -0.00003 -0.00001 -0.00004 2.23395 A52 1.99487 -0.00001 0.00001 -0.00002 -0.00002 1.99486 A53 2.10053 0.00000 0.00003 0.00000 0.00003 2.10057 A54 2.18774 0.00000 -0.00003 0.00002 -0.00001 2.18772 A55 2.12209 -0.00000 -0.00001 0.00001 -0.00000 2.12209 A56 2.07963 -0.00000 -0.00000 -0.00001 -0.00001 2.07962 A57 2.08147 0.00000 0.00001 0.00000 0.00002 2.08148 A58 2.10441 -0.00000 -0.00001 -0.00000 -0.00001 2.10440 A59 2.10974 0.00000 -0.00001 0.00001 0.00001 2.10975 A60 2.06903 -0.00000 0.00001 -0.00001 0.00000 2.06903 A61 2.08897 -0.00000 -0.00000 -0.00001 -0.00001 2.08896 A62 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A63 2.09497 0.00000 0.00000 0.00001 0.00001 2.09499 A64 2.09795 0.00000 0.00001 0.00001 0.00002 2.09797 A65 2.09198 -0.00000 -0.00001 -0.00001 -0.00002 2.09196 A66 2.09325 -0.00000 0.00001 -0.00000 0.00000 2.09326 A67 2.08803 -0.00000 -0.00001 -0.00001 -0.00002 2.08802 A68 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10554 0.00000 -0.00000 0.00000 0.00000 2.10554 A71 2.07956 0.00000 -0.00001 0.00001 -0.00001 2.07956 A72 2.09808 -0.00000 0.00001 -0.00001 0.00000 2.09808 A73 3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 A74 3.14126 0.00000 -0.00002 0.00001 -0.00001 3.14125 D1 -0.00617 0.00000 -0.00002 0.00010 0.00009 -0.00608 D2 3.08089 -0.00000 -0.00020 0.00006 -0.00014 3.08075 D3 0.00170 -0.00000 -0.00002 -0.00011 -0.00013 0.00157 D4 3.13743 -0.00000 0.00002 -0.00008 -0.00006 3.13737 D5 -2.86332 -0.00000 -0.00068 0.00006 -0.00062 -2.86394 D6 -0.75909 0.00000 -0.00067 0.00008 -0.00059 -0.75968 D7 1.31419 -0.00000 -0.00072 0.00013 -0.00060 1.31359 D8 0.00206 0.00001 0.00003 0.00010 0.00014 0.00220 D9 3.13612 -0.00000 0.00000 0.00001 0.00001 3.13613 D10 -0.00499 -0.00000 0.00001 -0.00009 -0.00009 -0.00508 D11 3.13806 -0.00000 -0.00001 -0.00001 -0.00002 3.13803 D12 -0.00471 0.00000 0.00006 0.00000 0.00006 -0.00465 D13 -3.10794 0.00000 -0.00007 0.00001 -0.00005 -3.10800 D14 0.00162 -0.00001 -0.00006 -0.00007 -0.00013 0.00150 D15 -3.13258 0.00000 -0.00003 0.00003 -0.00000 -3.13258 D16 0.00644 -0.00000 -0.00004 0.00006 0.00002 0.00645 D17 -3.13654 -0.00000 -0.00003 -0.00002 -0.00004 -3.13658 D18 3.10569 0.00000 0.00009 0.00005 0.00015 3.10584 D19 -0.03729 -0.00000 0.00011 -0.00002 0.00009 -0.03720 D20 1.78207 0.00000 -0.00006 -0.00010 -0.00015 1.78192 D21 -0.33306 -0.00000 -0.00009 -0.00010 -0.00019 -0.33325 D22 -2.41245 -0.00000 -0.00010 -0.00008 -0.00018 -2.41263 D23 -1.31300 -0.00000 -0.00021 -0.00009 -0.00030 -1.31330 D24 2.85505 -0.00000 -0.00024 -0.00009 -0.00034 2.85472 D25 0.77566 -0.00000 -0.00025 -0.00008 -0.00032 0.77534 D26 0.00907 -0.00000 0.00006 -0.00007 -0.00001 0.00906 D27 -3.08035 0.00000 0.00023 -0.00003 0.00021 -3.08015 D28 -0.00789 -0.00000 -0.00008 -0.00001 -0.00009 -0.00798 D29 -3.14023 -0.00000 -0.00006 0.00002 -0.00004 -3.14027 D30 1.14864 -0.00000 -0.00014 0.00011 -0.00003 1.14861 D31 -0.97069 0.00000 -0.00009 0.00011 0.00002 -0.97067 D32 -3.01473 0.00000 -0.00014 0.00005 -0.00009 -3.01482 D33 -3.04477 -0.00000 -0.00010 0.00009 -0.00001 -3.04478 D34 1.11908 0.00000 -0.00005 0.00010 0.00004 1.11913 D35 -0.92495 0.00000 -0.00010 0.00004 -0.00007 -0.92502 D36 -0.95393 -0.00001 -0.00013 0.00008 -0.00005 -0.95398 D37 -3.07326 0.00000 -0.00009 0.00009 0.00000 -3.07326 D38 1.16588 -0.00000 -0.00014 0.00003 -0.00011 1.16577 D39 -0.04171 0.00001 0.00014 -0.00006 0.00008 -0.04164 D40 -3.12757 0.00001 0.00019 -0.00007 0.00012 -3.12745 D41 2.00535 -0.00000 0.00007 -0.00008 -0.00001 2.00534 D42 -1.08050 -0.00000 0.00013 -0.00009 0.00003 -1.08047 D43 -2.17949 0.00000 0.00017 -0.00007 0.00010 -2.17938 D44 1.01785 0.00000 0.00022 -0.00008 0.00014 1.01799 D45 0.09922 0.00001 0.00049 0.00022 0.00071 0.09993 D46 -3.03490 0.00000 0.00035 0.00015 0.00050 -3.03440 D47 -1.94856 0.00001 0.00052 0.00029 0.00082 -1.94775 D48 1.20050 0.00001 0.00039 0.00021 0.00061 1.20111 D49 2.23711 0.00000 0.00043 0.00025 0.00067 2.23778 D50 -0.89701 0.00000 0.00030 0.00017 0.00046 -0.89654 D51 -3.10973 -0.00000 0.00009 -0.00004 0.00005 -3.10968 D52 -0.02729 0.00000 0.00013 0.00004 0.00016 -0.02713 D53 -0.02169 -0.00000 0.00004 -0.00003 0.00001 -0.02168 D54 3.06076 0.00000 0.00008 0.00005 0.00013 3.06088 D55 0.05282 -0.00000 -0.00018 0.00009 -0.00008 0.05274 D56 -3.12608 0.00000 -0.00012 0.00005 -0.00006 -3.12614 D57 -3.03406 -0.00000 -0.00013 0.00008 -0.00005 -3.03410 D58 0.07024 0.00000 -0.00007 0.00004 -0.00003 0.07021 D59 3.13787 -0.00000 0.00008 -0.00005 0.00002 3.13790 D60 -0.05395 -0.00000 -0.00001 0.00001 -0.00000 -0.05395 D61 0.05306 -0.00000 0.00005 -0.00013 -0.00008 0.05298 D62 -3.13876 -0.00000 -0.00004 -0.00007 -0.00010 -3.13886 D63 -3.10812 0.00000 -0.00008 0.00008 -0.00001 -3.10813 D64 0.08512 0.00000 -0.00009 0.00005 -0.00005 0.08507 D65 0.08444 0.00000 0.00001 0.00001 0.00002 0.08446 D66 -3.00550 0.00000 -0.00001 -0.00002 -0.00002 -3.00553 D67 -0.03649 -0.00000 -0.00003 -0.00001 -0.00004 -0.03653 D68 3.05090 0.00000 -0.00002 0.00002 0.00000 3.05090 D69 3.06287 0.00000 0.00012 -0.00006 0.00006 3.06293 D70 -0.04058 -0.00000 0.00006 -0.00002 0.00004 -0.04054 D71 0.08313 0.00000 0.00004 -0.00008 -0.00004 0.08309 D72 -3.11756 -0.00000 -0.00016 -0.00013 -0.00029 -3.11785 D73 -3.06583 0.00000 0.00017 -0.00000 0.00016 -3.06566 D74 0.01667 -0.00000 -0.00003 -0.00005 -0.00009 0.01658 D75 0.00311 0.00000 0.00006 0.00009 0.00015 0.00326 D76 3.13491 0.00000 0.00005 0.00006 0.00010 3.13502 D77 -3.13206 0.00000 0.00001 0.00007 0.00008 -3.13198 D78 -0.00025 -0.00000 -0.00000 0.00003 0.00003 -0.00023 D79 -3.09199 -0.00000 0.00061 -0.00008 0.00054 -3.09145 D80 0.05044 -0.00000 0.00058 -0.00009 0.00048 0.05092 D81 0.05994 -0.00000 0.00063 -0.00004 0.00059 0.06053 D82 -3.08081 -0.00000 0.00059 -0.00005 0.00054 -3.08028 D83 -3.13856 -0.00000 -0.00001 -0.00001 -0.00002 -3.13858 D84 0.00735 -0.00000 0.00004 -0.00001 0.00003 0.00738 D85 0.00220 0.00000 0.00003 0.00000 0.00003 0.00223 D86 -3.13508 0.00000 0.00007 0.00001 0.00008 -3.13499 D87 3.13881 0.00000 0.00001 0.00001 0.00002 3.13883 D88 -0.00154 0.00000 0.00002 0.00001 0.00003 -0.00151 D89 -0.00197 -0.00000 -0.00002 -0.00001 -0.00003 -0.00200 D90 3.14087 -0.00000 -0.00002 -0.00000 -0.00002 3.14085 D91 -0.00072 0.00000 -0.00001 0.00000 -0.00001 -0.00073 D92 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D93 3.13666 0.00000 -0.00006 -0.00000 -0.00006 3.13659 D94 -0.00365 -0.00000 -0.00005 -0.00000 -0.00005 -0.00370 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00001 -0.00103 D96 3.14086 -0.00000 0.00001 -0.00001 0.00001 3.14086 D97 3.13928 0.00000 -0.00001 -0.00000 -0.00002 3.13927 D98 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D99 0.00125 0.00000 0.00001 -0.00000 0.00001 0.00126 D100 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D101 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D102 0.00027 0.00000 -0.00002 0.00001 -0.00000 0.00026 D103 0.00025 0.00000 0.00001 0.00001 0.00001 0.00027 D104 3.14059 -0.00000 0.00000 0.00000 0.00001 3.14059 D105 -3.14064 -0.00000 0.00001 -0.00000 0.00001 -3.14063 D106 -0.00030 -0.00000 0.00001 -0.00001 0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004471 0.000006 NO RMS Displacement 0.000855 0.000004 NO Predicted change in Energy=-3.110949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200326 5.357141 7.722602 2 9 0 -0.351027 7.418248 1.471588 3 9 0 2.953701 10.149321 4.814033 4 8 0 2.730587 5.925426 5.047866 5 1 0 1.785961 5.732323 4.980102 6 7 0 5.157494 6.088393 1.630919 7 7 0 4.906157 8.150109 2.525035 8 7 0 4.746086 7.199058 3.470410 9 7 0 1.883319 7.727765 8.746262 10 7 0 -0.106272 9.146969 15.942055 11 6 0 5.151265 7.433807 1.443804 12 6 0 4.894241 5.979974 2.919966 13 6 0 4.414932 7.548687 4.827909 14 6 0 2.915247 7.316821 5.135232 15 6 0 2.014749 8.094484 4.123706 16 6 0 1.193581 7.391186 3.237161 17 6 0 0.433373 8.105738 2.324029 18 6 0 0.417022 9.501285 2.307808 19 6 0 1.257039 10.198925 3.160952 20 6 0 2.045936 9.486255 4.024524 21 6 0 2.563845 7.842026 6.471064 22 6 0 2.206661 7.121652 7.593423 23 6 0 1.768642 5.504720 9.340383 24 6 0 1.643006 6.851400 9.725427 25 6 0 1.270475 7.321112 11.068221 26 6 0 1.070689 6.427956 12.128792 27 6 0 0.716538 6.893368 13.384937 28 6 0 0.557903 8.269034 13.595789 29 6 0 0.757423 9.171538 12.542123 30 6 0 1.110830 8.695782 11.290867 31 6 0 0.191694 8.753194 14.890146 32 1 0 5.338967 7.900689 0.486178 33 1 0 4.803431 5.067287 3.490784 34 1 0 1.168000 6.308446 3.199632 35 1 0 -0.299138 9.996578 1.651552 36 1 0 2.578455 8.920054 6.596264 37 1 0 1.617564 4.621726 9.946943 38 1 0 1.193118 5.359772 11.987442 39 1 0 0.563604 6.197804 14.202581 40 1 0 0.634227 10.235978 12.709192 41 1 0 1.266564 9.385436 10.469012 42 1 0 4.668941 8.596849 4.970010 43 1 0 4.999846 6.931681 5.514272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059230 0.000000 3 F 5.656176 5.436168 0.000000 4 O 2.785379 4.951224 4.236242 0.000000 5 H 2.798886 4.440578 4.571768 0.966540 0.000000 6 N 6.810887 5.669013 5.610709 4.194277 4.765611 7 N 6.491294 5.411409 3.612264 4.005870 4.648512 8 N 5.287219 5.479406 3.704324 2.858800 3.632192 9 N 2.601582 7.616362 4.740471 4.200526 4.263241 10 N 9.340375 14.575417 11.584516 11.709375 11.636355 11 C 7.241815 5.502384 4.854045 4.596102 5.169692 12 C 5.541698 5.628434 4.973594 3.035182 3.737231 13 C 4.252835 5.830632 2.983067 2.349547 3.199035 14 C 3.323543 4.909289 2.850913 1.406311 1.951918 15 C 4.525432 3.617723 2.362316 2.464002 2.523006 16 C 5.026933 2.346016 3.632059 2.790966 2.478020 17 C 6.310428 1.347063 4.090037 4.177349 3.810160 18 C 7.047985 2.372384 3.624342 5.064313 4.818737 19 C 6.718729 3.629323 2.369346 4.898427 4.851763 20 C 5.545196 4.066886 1.373688 3.767689 3.882360 21 C 2.805913 5.802656 2.867289 2.393042 2.697947 22 C 1.769244 6.641279 4.177302 2.860999 2.989426 23 C 1.680877 8.370933 6.592763 4.419054 4.366251 24 C 2.560219 8.510190 6.059372 4.890791 4.877589 25 C 3.989357 9.733142 7.067310 6.350161 6.313095 26 C 4.673033 10.797127 8.420213 7.290220 7.217983 27 C 6.051748 11.972596 9.437505 8.631342 8.551780 28 C 6.758033 12.187955 9.294868 9.125790 9.064938 29 C 6.313428 11.263189 8.093396 8.402054 8.370798 30 C 5.006599 10.009363 6.889000 7.019512 7.004544 31 C 8.181776 13.495714 10.540678 10.550485 10.482190 32 H 8.287734 5.794809 5.429196 5.613760 6.125440 33 H 4.976792 6.014367 5.567725 2.730858 3.430082 34 H 4.735814 2.554454 4.532918 2.450378 1.970753 35 H 8.039237 2.585123 4.539336 6.106427 5.797478 36 H 3.755791 6.090942 2.197328 3.374682 3.660827 37 H 2.414154 9.139339 7.660700 5.190319 5.092278 38 H 4.382162 10.826121 8.803251 7.130323 7.042235 39 H 6.736148 12.822020 10.462880 9.411632 9.314770 40 H 7.149950 11.627298 8.229277 9.037228 9.019325 41 H 4.964054 9.350939 5.950523 6.595745 6.613859 42 H 4.915947 6.231222 2.318738 3.301481 4.064134 43 H 3.897847 6.723977 3.876886 2.525790 3.471721 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 2.187822 1.350502 0.000000 9 N 8.002241 6.929617 6.025743 0.000000 10 N 15.552194 14.357389 13.523374 7.599477 0.000000 11 C 1.358377 1.319934 2.080003 8.005734 15.516956 12 C 1.320114 2.205810 1.345773 6.787204 14.304188 13 C 3.592297 2.430276 1.440383 4.668471 12.104546 14 C 4.337847 3.386920 2.477392 3.778000 11.369540 15 C 4.485001 3.304404 2.947674 4.638941 12.053208 16 C 4.471006 3.855685 3.565334 5.562303 12.891343 17 C 5.183378 4.477518 4.553653 6.594717 13.668432 18 C 5.880313 4.693101 5.039115 6.837331 13.648885 19 C 5.869500 4.232978 4.611770 6.139589 12.896582 20 C 5.191975 3.494942 3.581776 5.041185 12.115059 21 C 5.764481 4.599183 3.765568 2.377540 9.926333 22 C 6.732495 5.833829 4.842923 1.341999 8.896698 23 C 8.441613 7.955568 6.796509 2.303923 7.769386 24 C 8.857476 8.011271 6.991081 1.335863 6.853909 25 C 10.280622 9.321559 8.355926 2.435660 5.383627 26 C 11.270431 10.483739 9.437728 3.713675 4.829000 27 C 12.590751 11.707681 10.706472 4.855399 3.506364 28 C 13.002675 11.894666 11.009497 5.056443 2.591691 29 C 12.162269 10.890242 10.104261 4.214343 3.508007 30 C 10.792987 9.567763 8.752989 2.829985 4.828919 31 C 14.407201 13.247107 12.392263 6.454488 1.162048 32 H 2.151227 2.099159 3.122409 8.955467 16.434354 33 H 2.151074 3.232184 2.132640 6.574590 13.992253 34 H 4.292476 4.221448 3.697190 5.769857 13.116796 35 H 6.711868 5.591737 6.048855 7.761799 14.317035 36 H 6.270917 4.752465 4.175094 2.554850 9.726410 37 H 9.156335 8.851500 7.640403 3.340619 7.706543 38 H 11.113269 10.540864 9.409909 4.072962 5.627631 39 H 13.385159 12.610882 11.561797 5.818406 3.488851 40 H 12.664539 11.239097 10.558662 4.853471 3.490800 41 H 10.204005 8.824933 8.115894 2.469034 5.647632 42 H 4.204827 2.496749 2.051480 4.772323 11.978775 43 H 3.976986 3.229378 2.076837 4.559852 11.820262 11 12 13 14 15 11 C 0.000000 12 C 2.087761 0.000000 13 C 3.465191 2.516116 0.000000 14 C 4.317419 3.257450 1.548311 0.000000 15 C 4.178050 3.769829 2.560210 1.561679 0.000000 16 C 4.345251 3.973288 3.596163 2.563658 1.398180 17 C 4.846111 4.977284 4.736300 3.832096 2.395771 18 C 5.237750 5.728862 5.113397 4.359741 2.798090 19 C 5.075380 5.575560 4.446887 3.867036 2.435097 20 C 4.529429 4.650473 3.164134 2.587629 1.395650 21 C 5.668750 4.637701 2.492494 1.477758 2.423908 22 C 6.825390 5.510691 3.564673 2.565713 3.608624 23 C 8.804515 7.156605 5.616323 4.720350 5.829337 24 C 9.012900 7.592379 5.670580 4.785927 5.750020 25 C 10.377988 9.018004 6.991488 6.156756 7.026972 26 C 11.481803 9.981118 8.108199 7.287136 8.231037 27 C 12.749491 11.305003 9.345068 8.548173 9.428596 28 C 13.017962 11.748056 9.605796 8.834297 9.585052 29 C 12.062265 10.949212 8.690232 7.934621 8.579665 30 C 10.718319 9.579237 7.348656 6.561196 7.248919 31 C 14.392437 13.156363 10.978852 10.229333 10.939545 32 H 1.081785 3.132132 4.452906 5.275322 4.931490 33 H 3.148258 1.080314 2.845378 3.365984 4.164283 34 H 4.496195 3.751131 3.838236 2.795755 2.181933 35 H 6.026429 6.686790 6.189012 5.445126 3.883758 36 H 5.947784 5.246151 2.894889 2.195086 2.666997 37 H 9.627991 7.871458 6.526628 5.665693 6.791752 38 H 11.451501 9.813363 8.150482 7.331340 8.366127 39 H 13.614724 12.087152 10.224583 9.433940 10.357940 40 H 12.456515 11.493051 9.144938 8.431453 8.955579 41 H 10.017691 9.041310 6.716242 5.953698 6.518377 42 H 3.744254 3.331888 1.087823 2.177433 2.830783 43 H 4.104116 2.765379 1.092663 2.153498 3.492361 16 17 18 19 20 16 C 0.000000 17 C 1.386474 0.000000 18 C 2.432952 1.395737 0.000000 19 C 2.809490 2.400062 1.385707 0.000000 20 C 2.394946 2.719903 2.366580 1.369677 0.000000 21 C 3.541046 4.669728 4.969375 4.268437 2.992871 22 C 4.480625 5.646193 6.066563 5.478886 4.284183 23 C 6.413951 7.601149 8.201007 7.777061 6.647396 24 C 6.526174 7.603767 7.971575 7.378837 6.293259 25 C 7.831751 8.819143 9.067876 8.414683 7.409646 26 C 8.944497 9.967673 10.311370 9.730215 8.716849 27 C 10.171172 11.130755 11.383924 10.758658 9.803453 28 C 10.415176 11.273631 11.355915 10.634806 9.762428 29 C 9.483787 10.278638 10.245283 9.450477 8.620256 30 C 8.159106 9.011731 9.045748 8.268999 7.368787 31 C 11.775012 12.585107 12.606571 11.865879 11.047051 32 H 5.001172 5.242575 5.486873 5.394297 5.087039 33 H 4.300680 5.448937 6.348256 6.246551 5.236023 34 H 1.083693 2.129934 3.399050 3.891691 3.398484 35 H 3.395648 2.136369 1.090354 2.177365 3.375025 36 H 3.941939 4.849379 4.837404 3.896539 2.686635 37 H 7.271234 8.464601 9.143729 8.791178 7.676079 38 H 8.982988 10.074677 10.556978 10.066202 9.009064 39 H 11.048143 12.031507 12.345853 11.764667 10.798336 40 H 9.905811 10.603296 10.429561 9.568603 8.830542 41 H 7.502135 8.286892 8.206119 7.353203 6.492227 42 H 4.066266 5.018211 5.097464 4.180959 2.926626 43 H 4.459151 5.692867 6.155205 5.497418 4.179806 21 22 23 24 25 21 C 0.000000 22 C 1.380656 0.000000 23 C 3.785280 2.420372 0.000000 24 C 3.524226 2.221753 1.406268 0.000000 25 C 4.803958 3.604227 2.555949 1.470546 0.000000 26 C 6.019884 4.726650 3.019061 2.506594 1.400876 27 C 7.219012 5.984498 4.403826 3.775197 2.420120 28 C 7.414031 6.329557 5.216877 4.262257 2.791938 29 C 6.472135 5.549050 4.971847 3.755140 2.420679 30 C 5.105944 4.165312 3.797365 2.477006 1.401704 31 C 8.794218 7.743655 6.621119 5.691875 4.221580 32 H 6.597241 7.805842 9.843010 10.006241 11.352012 33 H 4.647256 5.272122 6.604476 7.214022 8.659045 34 H 3.873309 4.587540 6.222184 6.565549 7.934147 35 H 6.005535 7.060457 9.141696 8.879838 9.914406 36 H 1.085372 2.089691 4.455390 3.866013 4.926036 37 H 4.831927 3.483636 1.081858 2.240795 2.943539 38 H 6.202493 4.841374 2.712777 2.746646 2.167443 39 H 8.153575 6.872707 5.057020 4.651580 3.403777 40 H 6.954759 6.192146 5.917818 4.623403 3.405002 41 H 4.477571 3.778560 4.072572 2.667576 2.149534 42 H 2.693389 3.888615 6.088773 5.900582 7.096848 43 H 2.770970 3.487239 5.207305 5.385968 6.701210 26 27 28 29 30 26 C 0.000000 27 C 1.385616 0.000000 28 C 2.409273 1.400743 0.000000 29 C 2.792171 2.429417 1.401619 0.000000 30 C 2.418008 2.790930 2.408424 1.384515 0.000000 31 C 3.715432 2.449504 1.429643 2.451178 3.715227 32 H 12.487498 13.738978 13.959089 12.959607 11.629730 33 H 9.507889 10.859628 11.418705 10.730414 9.361761 34 H 8.930490 10.212071 10.596991 9.779980 8.436275 35 H 11.152759 12.179237 12.098914 10.972764 9.828350 36 H 6.252422 7.325317 7.314357 6.223555 4.923771 37 H 2.884788 4.218057 5.266860 5.308069 4.319819 38 H 1.084429 2.128858 3.384388 3.876476 3.408951 39 H 2.147255 1.084315 2.158291 3.411419 3.875232 40 H 3.876647 3.411224 2.158877 1.084491 2.147324 41 H 3.397046 3.874990 3.394892 2.145406 1.084123 42 H 8.300582 9.451684 9.560971 8.542080 7.254183 43 H 7.709986 8.960779 9.318278 8.509160 7.183700 31 32 33 34 35 31 C 0.000000 32 H 15.319774 0.000000 33 H 12.837425 4.164447 0.000000 34 H 11.983242 5.224465 3.852481 0.000000 35 H 13.305911 6.126914 7.329181 4.260441 0.000000 36 H 8.632088 6.781791 5.425711 4.510764 5.821478 37 H 6.598287 10.682065 7.213200 6.969458 10.068579 38 H 4.576445 12.486929 9.236510 8.838904 11.426172 39 H 2.672280 14.623393 11.575698 11.020092 13.141663 40 H 2.674144 13.303767 11.361191 10.302532 11.099544 41 H 4.593637 10.883286 8.935966 7.894395 8.976219 42 H 10.884818 4.586756 3.829361 4.541764 6.136221 43 H 10.693140 5.131833 2.758450 4.519848 7.238330 36 37 38 39 40 36 H 0.000000 37 H 5.534075 0.000000 38 H 6.607539 2.210996 0.000000 39 H 8.326243 4.658895 2.450596 0.000000 40 H 6.548249 6.333782 4.960914 4.306048 0.000000 41 H 4.115314 4.805069 4.303138 4.959303 2.478241 42 H 2.668201 7.062745 8.473746 10.385065 8.880348 43 H 3.314735 6.035254 7.672289 9.782920 9.041232 41 42 43 41 H 0.000000 42 H 6.514373 0.000000 43 H 6.671413 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): 0.3167341 0.0585116 0.0553897 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 2805.6592823412 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000856 0.000561 -0.000369 Rot= 1.000000 -0.000010 0.000003 0.000034 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 942 576. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303626 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0070 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 -0.000009623 -0.000002781 0.000007635 2 9 -0.000000690 -0.000002866 -0.000002286 3 9 -0.000000252 -0.000003349 0.000001849 4 8 -0.000003486 -0.000015250 -0.000005406 5 1 0.000001323 0.000000932 0.000001871 6 7 -0.000010031 -0.000002996 -0.000008787 7 7 -0.000004842 -0.000007117 -0.000007822 8 7 -0.000001539 -0.000005773 0.000000542 9 7 0.000002154 -0.000000364 -0.000009316 10 7 0.000003723 0.000001441 0.000002604 11 6 0.000007374 0.000011438 -0.000001982 12 6 0.000004861 0.000003539 0.000008624 13 6 -0.000006065 -0.000004132 0.000006075 14 6 -0.000014672 0.000030826 -0.000005150 15 6 0.000011813 -0.000024888 0.000009356 16 6 0.000001650 0.000007816 -0.000003607 17 6 -0.000005527 0.000003915 -0.000001823 18 6 -0.000001490 -0.000004764 0.000001718 19 6 0.000001475 0.000003077 0.000007806 20 6 -0.000000899 0.000008188 -0.000011211 21 6 0.000002339 -0.000007613 -0.000001379 22 6 0.000007905 0.000006374 0.000008541 23 6 0.000013224 0.000000801 -0.000013069 24 6 -0.000007769 -0.000000476 0.000013381 25 6 0.000001894 0.000004469 -0.000001176 26 6 0.000002819 -0.000001983 -0.000006060 27 6 0.000000115 0.000004674 0.000006438 28 6 0.000004534 -0.000003223 -0.000002652 29 6 0.000000432 0.000004615 0.000003764 30 6 0.000002999 -0.000005100 -0.000002849 31 6 -0.000000646 0.000000645 -0.000000773 32 1 -0.000001736 -0.000001634 -0.000002604 33 1 -0.000001369 0.000000891 0.000002560 34 1 -0.000001328 -0.000000952 0.000005563 35 1 -0.000003883 -0.000001748 -0.000000370 36 1 -0.000003999 0.000001658 -0.000000522 37 1 0.000000424 -0.000001787 0.000000156 38 1 0.000000210 0.000000890 0.000001584 39 1 0.000002435 0.000000577 -0.000000454 40 1 0.000002115 -0.000000484 -0.000000274 41 1 0.000000564 0.000001235 0.000000505 42 1 0.000003814 0.000000587 -0.000000497 43 1 -0.000000349 0.000000691 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030826 RMS 0.000006226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016090 RMS 0.000002821 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.19D-08 DEPred=-3.11D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.41D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00263 0.00521 0.00860 0.01164 Eigenvalues --- 0.01205 0.01497 0.01558 0.01723 0.01796 Eigenvalues --- 0.01814 0.01861 0.02041 0.02074 0.02077 Eigenvalues --- 0.02082 0.02138 0.02142 0.02174 0.02179 Eigenvalues --- 0.02181 0.02209 0.02210 0.02215 0.02278 Eigenvalues --- 0.02301 0.02305 0.02365 0.02476 0.02488 Eigenvalues --- 0.02525 0.02592 0.03409 0.03815 0.04676 Eigenvalues --- 0.05511 0.05933 0.06596 0.06941 0.07491 Eigenvalues --- 0.08163 0.08494 0.09443 0.11646 0.12828 Eigenvalues --- 0.15281 0.15849 0.15956 0.15987 0.16001 Eigenvalues --- 0.16002 0.16006 0.16016 0.16037 0.16070 Eigenvalues --- 0.16409 0.17875 0.20103 0.21555 0.22044 Eigenvalues --- 0.22375 0.23004 0.23543 0.23647 0.23794 Eigenvalues --- 0.23858 0.24007 0.24365 0.24926 0.24968 Eigenvalues --- 0.25032 0.25109 0.25332 0.25871 0.26734 Eigenvalues --- 0.27683 0.28374 0.32019 0.32852 0.34365 Eigenvalues --- 0.34679 0.34830 0.34973 0.35238 0.35320 Eigenvalues --- 0.35369 0.35399 0.35444 0.35528 0.35762 Eigenvalues --- 0.35823 0.35897 0.36475 0.37535 0.39575 Eigenvalues --- 0.40136 0.40889 0.41299 0.41786 0.42475 Eigenvalues --- 0.43310 0.44477 0.45367 0.45659 0.46429 Eigenvalues --- 0.46687 0.46859 0.47180 0.47311 0.48824 Eigenvalues --- 0.49448 0.50403 0.51612 0.52373 0.53581 Eigenvalues --- 0.53883 0.54517 0.54829 0.55888 0.57348 Eigenvalues --- 0.60265 0.66002 1.27077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.56065782D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21559 -0.09454 0.12076 -0.24180 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059976 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34339 0.00000 0.00003 0.00000 0.00004 3.34342 R2 3.17640 -0.00001 0.00001 -0.00004 -0.00003 3.17637 R3 2.54558 0.00000 -0.00002 0.00001 -0.00001 2.54557 R4 2.59589 0.00000 0.00003 0.00001 0.00004 2.59593 R5 1.82650 -0.00000 -0.00001 -0.00001 -0.00002 1.82648 R6 2.65754 0.00001 0.00001 0.00005 0.00007 2.65761 R7 2.56696 0.00000 0.00001 0.00001 0.00002 2.56698 R8 2.49465 0.00001 -0.00002 0.00001 -0.00000 2.49465 R9 2.55208 0.00001 0.00000 0.00001 0.00001 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00001 -0.00001 2.49431 R11 2.54314 -0.00001 0.00001 -0.00001 -0.00000 2.54314 R12 2.72193 0.00000 -0.00001 0.00001 0.00000 2.72193 R13 2.53601 -0.00001 -0.00003 -0.00000 -0.00003 2.53598 R14 2.52442 0.00000 0.00002 0.00000 0.00002 2.52443 R15 2.19595 0.00000 0.00000 0.00000 0.00001 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92588 0.00000 -0.00004 0.00001 -0.00003 2.92586 R19 2.05569 0.00000 -0.00001 0.00000 -0.00000 2.05568 R20 2.06483 -0.00000 -0.00001 -0.00000 -0.00001 2.06483 R21 2.95115 -0.00002 0.00002 -0.00009 -0.00007 2.95108 R22 2.79256 -0.00000 0.00001 0.00000 0.00001 2.79257 R23 2.64218 -0.00000 -0.00001 -0.00001 -0.00002 2.64216 R24 2.63740 0.00000 0.00000 0.00002 0.00002 2.63742 R25 2.62006 0.00000 -0.00001 0.00001 -0.00000 2.62006 R26 2.04788 0.00000 -0.00001 0.00000 -0.00000 2.04788 R27 2.63756 -0.00000 0.00003 -0.00001 0.00002 2.63758 R28 2.61861 0.00001 -0.00001 0.00002 0.00001 2.61862 R29 2.06047 0.00000 -0.00000 0.00001 0.00000 2.06047 R30 2.58831 -0.00000 -0.00002 -0.00000 -0.00003 2.58829 R31 2.60906 -0.00000 0.00001 -0.00001 -0.00000 2.60906 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65746 0.00000 -0.00002 0.00002 -0.00000 2.65746 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77893 -0.00000 0.00002 -0.00001 0.00001 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00001 -0.00000 0.00000 2.64884 R38 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R39 2.04927 -0.00000 -0.00001 -0.00000 -0.00001 2.04926 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00001 2.04905 R42 2.64868 -0.00000 0.00001 0.00000 0.00001 2.64868 R43 2.70163 0.00000 -0.00001 0.00000 -0.00001 2.70162 R44 2.61635 0.00000 -0.00001 0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00001 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00001 -0.00001 1.55442 A2 1.90748 -0.00000 0.00001 -0.00001 0.00000 1.90748 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78571 0.00001 0.00001 0.00001 0.00001 1.78573 A5 1.91618 -0.00000 -0.00001 -0.00000 -0.00001 1.91617 A6 2.11303 0.00001 -0.00001 0.00002 0.00001 2.11303 A7 2.25322 -0.00000 0.00002 -0.00001 0.00001 2.25322 A8 1.95704 0.00000 0.00002 0.00000 0.00002 1.95706 A9 2.01033 -0.00001 -0.00000 -0.00000 -0.00001 2.01032 A10 2.15150 0.00000 0.00001 -0.00001 -0.00000 2.15149 A11 2.12133 0.00000 -0.00000 0.00001 0.00001 2.12135 A12 1.92511 0.00000 0.00001 0.00001 0.00001 1.92512 A13 2.21692 0.00000 0.00001 0.00002 0.00003 2.21695 A14 2.14115 -0.00000 -0.00001 -0.00002 -0.00004 2.14112 A15 1.95347 -0.00000 0.00001 -0.00001 -0.00000 1.95347 A16 1.87896 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90908 0.00000 0.00001 -0.00001 0.00001 1.90909 A18 1.92254 0.00000 0.00001 0.00003 0.00004 1.92258 A19 1.88520 0.00000 -0.00003 0.00000 -0.00003 1.88517 A20 1.91457 -0.00000 0.00000 -0.00002 -0.00002 1.91455 A21 1.83695 -0.00000 -0.00003 -0.00002 -0.00005 1.83689 A22 1.95706 -0.00000 -0.00001 0.00001 -0.00001 1.95705 A23 1.95689 0.00000 0.00001 -0.00004 -0.00003 1.95686 A24 1.93411 0.00000 0.00006 0.00001 0.00007 1.93418 A25 1.93535 -0.00000 0.00010 -0.00005 0.00005 1.93540 A26 1.84566 0.00000 -0.00012 0.00009 -0.00003 1.84563 A27 2.09310 0.00001 0.00000 0.00004 0.00004 2.09314 A28 2.12908 -0.00000 -0.00001 -0.00001 -0.00001 2.12906 A29 2.05972 -0.00000 0.00000 -0.00003 -0.00003 2.05969 A30 2.07189 0.00000 -0.00000 0.00002 0.00002 2.07191 A31 2.13932 -0.00001 -0.00004 -0.00001 -0.00005 2.13927 A32 2.07050 0.00000 0.00004 0.00000 0.00004 2.07055 A33 2.06352 -0.00000 0.00001 -0.00001 0.00000 2.06352 A34 2.08992 0.00000 -0.00000 0.00002 0.00002 2.08993 A35 2.12867 -0.00000 -0.00001 -0.00001 -0.00002 2.12865 A36 2.08189 0.00000 0.00001 0.00002 0.00003 2.08191 A37 2.05882 -0.00000 -0.00002 -0.00002 -0.00004 2.05877 A38 2.14126 0.00000 0.00001 0.00001 0.00002 2.14128 A39 2.06619 -0.00000 -0.00001 -0.00004 -0.00005 2.06614 A40 2.04347 -0.00001 -0.00001 -0.00003 -0.00004 2.04343 A41 2.08499 0.00000 -0.00000 0.00000 -0.00000 2.08498 A42 2.15413 0.00000 0.00001 0.00004 0.00005 2.15418 A43 2.22802 0.00000 0.00001 -0.00000 0.00001 2.22804 A44 2.04213 -0.00000 -0.00004 0.00001 -0.00003 2.04210 A45 2.01301 -0.00000 0.00002 -0.00001 0.00002 2.01303 A46 1.96802 0.00000 -0.00001 0.00000 -0.00001 1.96801 A47 2.19032 0.00000 -0.00002 -0.00000 -0.00002 2.19030 A48 2.12353 -0.00000 0.00003 0.00000 0.00003 2.12356 A49 1.95040 0.00000 0.00000 0.00002 0.00002 1.95042 A50 2.09882 -0.00000 -0.00003 -0.00001 -0.00004 2.09877 A51 2.23395 -0.00000 0.00002 -0.00001 0.00002 2.23397 A52 1.99486 -0.00000 -0.00000 -0.00002 -0.00003 1.99483 A53 2.10057 -0.00000 -0.00001 -0.00000 -0.00001 2.10055 A54 2.18772 0.00001 0.00002 0.00002 0.00004 2.18776 A55 2.12209 0.00000 0.00002 -0.00000 0.00002 2.12210 A56 2.07962 -0.00000 -0.00001 -0.00000 -0.00001 2.07960 A57 2.08148 0.00000 -0.00001 0.00000 -0.00001 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 0.00000 2.10440 A59 2.10975 0.00000 0.00001 0.00001 0.00002 2.10977 A60 2.06903 -0.00000 -0.00002 -0.00001 -0.00002 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09924 -0.00000 -0.00000 -0.00001 -0.00001 2.09923 A63 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A64 2.09797 0.00000 -0.00000 0.00001 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00001 2.09195 A66 2.09326 -0.00000 0.00001 -0.00001 0.00000 2.09326 A67 2.08802 -0.00000 -0.00000 -0.00001 -0.00001 2.08801 A68 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00001 0.00000 0.00001 2.10555 A71 2.07956 0.00000 -0.00001 0.00001 -0.00000 2.07956 A72 2.09808 -0.00000 0.00000 -0.00001 -0.00001 2.09807 A73 3.14183 -0.00000 -0.00000 -0.00000 -0.00001 3.14183 A74 3.14125 0.00000 -0.00002 0.00004 0.00001 3.14127 D1 -0.00608 -0.00000 0.00003 -0.00017 -0.00015 -0.00623 D2 3.08075 -0.00000 -0.00005 -0.00004 -0.00009 3.08066 D3 0.00157 0.00000 -0.00001 0.00018 0.00017 0.00174 D4 3.13737 0.00000 0.00012 0.00001 0.00013 3.13750 D5 -2.86394 -0.00000 -0.00030 0.00013 -0.00017 -2.86411 D6 -0.75968 -0.00000 -0.00026 0.00013 -0.00012 -0.75981 D7 1.31359 0.00000 -0.00041 0.00022 -0.00019 1.31340 D8 0.00220 -0.00000 0.00003 -0.00017 -0.00014 0.00206 D9 3.13613 -0.00000 0.00001 -0.00002 -0.00001 3.13612 D10 -0.00508 0.00000 -0.00002 0.00015 0.00014 -0.00494 D11 3.13803 0.00000 -0.00001 0.00004 0.00003 3.13807 D12 -0.00465 -0.00000 0.00002 -0.00001 0.00001 -0.00464 D13 -3.10800 -0.00000 -0.00004 0.00001 -0.00003 -3.10803 D14 0.00150 0.00000 -0.00004 0.00012 0.00008 0.00158 D15 -3.13258 -0.00000 -0.00001 -0.00003 -0.00004 -3.13263 D16 0.00645 -0.00000 -0.00000 -0.00009 -0.00010 0.00636 D17 -3.13658 0.00000 -0.00001 0.00001 -0.00000 -3.13658 D18 3.10584 -0.00000 0.00007 -0.00012 -0.00005 3.10578 D19 -0.03720 0.00000 0.00006 -0.00001 0.00004 -0.03716 D20 1.78192 -0.00000 -0.00000 -0.00006 -0.00006 1.78186 D21 -0.33325 -0.00000 -0.00002 -0.00009 -0.00011 -0.33336 D22 -2.41263 -0.00000 -0.00003 -0.00006 -0.00009 -2.41272 D23 -1.31330 0.00000 -0.00008 -0.00003 -0.00011 -1.31341 D24 2.85472 -0.00000 -0.00010 -0.00006 -0.00016 2.85455 D25 0.77534 -0.00000 -0.00011 -0.00004 -0.00014 0.77520 D26 0.00906 0.00000 -0.00004 0.00011 0.00008 0.00914 D27 -3.08015 -0.00000 0.00004 -0.00001 0.00003 -3.08012 D28 -0.00798 0.00000 0.00003 0.00003 0.00005 -0.00792 D29 -3.14027 -0.00000 -0.00001 -0.00003 -0.00003 -3.14030 D30 1.14861 -0.00000 -0.00001 -0.00010 -0.00011 1.14850 D31 -0.97067 0.00000 -0.00001 -0.00010 -0.00011 -0.97078 D32 -3.01482 -0.00000 0.00004 -0.00019 -0.00015 -3.01497 D33 -3.04478 -0.00000 -0.00000 -0.00008 -0.00008 -3.04486 D34 1.11913 0.00000 0.00000 -0.00008 -0.00008 1.11905 D35 -0.92502 -0.00000 0.00005 -0.00017 -0.00012 -0.92514 D36 -0.95398 -0.00000 -0.00001 -0.00009 -0.00010 -0.95408 D37 -3.07326 0.00000 -0.00001 -0.00009 -0.00010 -3.07336 D38 1.16577 -0.00000 0.00004 -0.00018 -0.00014 1.16563 D39 -0.04164 0.00000 0.00015 -0.00007 0.00008 -0.04155 D40 -3.12745 0.00000 0.00016 -0.00010 0.00006 -3.12739 D41 2.00534 0.00000 0.00014 -0.00008 0.00006 2.00540 D42 -1.08047 -0.00000 0.00015 -0.00012 0.00004 -1.08044 D43 -2.17938 -0.00000 0.00022 -0.00008 0.00014 -2.17924 D44 1.01799 -0.00000 0.00023 -0.00011 0.00012 1.01811 D45 0.09993 0.00000 0.00003 0.00009 0.00012 0.10005 D46 -3.03440 0.00000 0.00008 0.00005 0.00013 -3.03427 D47 -1.94775 0.00000 0.00000 0.00017 0.00017 -1.94758 D48 1.20111 0.00000 0.00005 0.00013 0.00018 1.20129 D49 2.23778 0.00000 -0.00005 0.00013 0.00008 2.23786 D50 -0.89654 0.00000 -0.00000 0.00009 0.00009 -0.89646 D51 -3.10968 -0.00000 0.00006 -0.00009 -0.00003 -3.10972 D52 -0.02713 0.00000 0.00006 -0.00000 0.00005 -0.02707 D53 -0.02168 -0.00000 0.00005 -0.00006 -0.00001 -0.02169 D54 3.06088 0.00000 0.00005 0.00003 0.00008 3.06096 D55 0.05274 -0.00000 -0.00007 0.00006 -0.00001 0.05273 D56 -3.12614 0.00000 -0.00008 0.00016 0.00009 -3.12605 D57 -3.03410 -0.00000 -0.00006 0.00003 -0.00003 -3.03413 D58 0.07021 0.00000 -0.00007 0.00013 0.00006 0.07027 D59 3.13790 -0.00000 0.00004 -0.00003 0.00000 3.13790 D60 -0.05395 -0.00000 -0.00002 -0.00003 -0.00005 -0.05400 D61 0.05298 -0.00000 0.00004 -0.00012 -0.00008 0.05290 D62 -3.13886 -0.00000 -0.00002 -0.00011 -0.00013 -3.13899 D63 -3.10813 0.00000 -0.00005 0.00006 0.00001 -3.10812 D64 0.08507 0.00000 -0.00003 0.00004 0.00002 0.08509 D65 0.08446 0.00000 0.00001 0.00005 0.00007 0.08452 D66 -3.00553 0.00000 0.00003 0.00004 0.00007 -3.00546 D67 -0.03653 0.00000 -0.00003 0.00001 -0.00002 -0.03655 D68 3.05090 0.00000 -0.00005 0.00002 -0.00003 3.05088 D69 3.06293 0.00000 0.00005 0.00000 0.00005 3.06298 D70 -0.04054 -0.00000 0.00006 -0.00010 -0.00005 -0.04058 D71 0.08309 -0.00000 0.00023 -0.00023 -0.00000 0.08309 D72 -3.11785 -0.00000 0.00015 -0.00009 0.00006 -3.11779 D73 -3.06566 -0.00000 0.00018 -0.00020 -0.00001 -3.06568 D74 0.01658 -0.00000 0.00010 -0.00005 0.00005 0.01663 D75 0.00326 -0.00000 -0.00000 -0.00016 -0.00016 0.00310 D76 3.13502 -0.00000 0.00003 -0.00011 -0.00007 3.13494 D77 -3.13198 0.00000 -0.00015 0.00003 -0.00013 -3.13211 D78 -0.00023 0.00000 -0.00012 0.00008 -0.00004 -0.00026 D79 -3.09145 -0.00000 -0.00110 -0.00003 -0.00114 -3.09259 D80 0.05092 -0.00000 -0.00108 -0.00003 -0.00111 0.04982 D81 0.06053 -0.00000 -0.00114 -0.00009 -0.00123 0.05930 D82 -3.08028 -0.00000 -0.00112 -0.00009 -0.00120 -3.08148 D83 -3.13858 -0.00000 0.00000 -0.00001 -0.00001 -3.13859 D84 0.00738 -0.00000 -0.00008 -0.00002 -0.00010 0.00728 D85 0.00223 -0.00000 -0.00003 -0.00001 -0.00004 0.00220 D86 -3.13499 -0.00000 -0.00011 -0.00002 -0.00012 -3.13512 D87 3.13883 0.00000 -0.00000 0.00001 0.00001 3.13884 D88 -0.00151 0.00000 -0.00001 0.00001 -0.00000 -0.00151 D89 -0.00200 0.00000 0.00003 0.00001 0.00004 -0.00196 D90 3.14085 0.00000 0.00002 0.00001 0.00003 3.14087 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14102 0.00000 -0.00002 0.00000 -0.00002 -3.14104 D93 3.13659 0.00000 0.00009 0.00001 0.00010 3.13669 D94 -0.00370 0.00000 0.00006 0.00001 0.00007 -0.00363 D95 -0.00103 0.00000 0.00001 0.00001 0.00001 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13927 0.00000 0.00004 0.00000 0.00004 3.13931 D98 -0.00203 -0.00000 0.00003 -0.00000 0.00003 -0.00200 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00001 0.00125 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00026 0.00000 0.00001 0.00001 0.00002 0.00028 D103 0.00027 -0.00000 -0.00001 -0.00000 -0.00001 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14063 -0.00000 -0.00002 -0.00001 -0.00003 -3.14066 D106 -0.00030 -0.00000 -0.00001 -0.00001 -0.00002 -0.00031 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003537 0.000006 NO RMS Displacement 0.000600 0.000004 NO Predicted change in Energy=-1.208764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200865 5.357211 7.722614 2 9 0 -0.351322 7.417992 1.471813 3 9 0 2.953495 10.149420 4.813880 4 8 0 2.730784 5.925537 5.047835 5 1 0 1.786183 5.732303 4.980224 6 7 0 5.157705 6.088262 1.631087 7 7 0 4.906078 8.150084 2.524873 8 7 0 4.746144 7.199163 3.470409 9 7 0 1.883227 7.727781 8.746192 10 7 0 -0.106482 9.146921 15.941945 11 6 0 5.151344 7.433656 1.443767 12 6 0 4.894544 5.980020 2.920167 13 6 0 4.414926 7.548959 4.827850 14 6 0 2.915270 7.316991 5.135169 15 6 0 2.014651 8.094491 4.123682 16 6 0 1.193456 7.391116 3.237236 17 6 0 0.433102 8.105572 2.324151 18 6 0 0.416604 9.501128 2.307944 19 6 0 1.256656 10.198883 3.160971 20 6 0 2.045709 9.486272 4.024427 21 6 0 2.563756 7.842152 6.470996 22 6 0 2.206764 7.121739 7.593390 23 6 0 1.769319 5.504738 9.340421 24 6 0 1.643183 6.851387 9.725410 25 6 0 1.270540 7.321074 11.068187 26 6 0 1.069713 6.427846 12.128499 27 6 0 0.715487 6.893261 13.384626 28 6 0 0.557814 8.269001 13.595712 29 6 0 0.758351 9.171581 12.542299 30 6 0 1.111821 8.695815 11.291066 31 6 0 0.191532 8.753154 14.890044 32 1 0 5.338953 7.900407 0.486059 33 1 0 4.803875 5.067430 3.491161 34 1 0 1.167934 6.308371 3.199831 35 1 0 -0.299717 9.996309 1.651778 36 1 0 2.578102 8.920192 6.596130 37 1 0 1.618645 4.621703 9.947023 38 1 0 1.191292 5.359595 11.986971 39 1 0 0.561732 6.197635 14.202059 40 1 0 0.635901 10.236075 12.709545 41 1 0 1.268335 9.385525 10.469409 42 1 0 4.668877 8.597152 4.969822 43 1 0 4.999855 6.932094 5.514319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059248 0.000000 3 F 5.656186 5.436168 0.000000 4 O 2.785364 4.951235 4.236215 0.000000 5 H 2.798813 4.440656 4.571783 0.966530 0.000000 6 N 6.810583 5.669474 5.610857 4.194114 4.765563 7 N 6.491134 5.411575 3.612406 4.005727 4.648457 8 N 5.287010 5.479638 3.704392 2.858684 3.632160 9 N 2.601578 7.616152 4.740557 4.200510 4.263081 10 N 9.340405 14.575111 11.584572 11.709357 11.636199 11 C 7.241607 5.502760 4.854233 4.595959 5.169665 12 C 5.541416 5.628908 4.973703 3.035094 3.737260 13 C 4.252702 5.830717 2.983014 2.349516 3.199022 14 C 3.323550 4.909277 2.850848 1.406345 1.951943 15 C 4.525448 3.617718 2.362315 2.463994 2.523052 16 C 5.026953 2.346013 3.632049 2.790980 2.478103 17 C 6.310457 1.347059 4.090042 4.177361 3.810244 18 C 7.047999 2.372399 3.624336 5.064314 4.818804 19 C 6.718772 3.629353 2.369349 4.898448 4.851847 20 C 5.545250 4.066863 1.373709 3.767695 3.882420 21 C 2.805917 5.802536 2.867300 2.393052 2.697866 22 C 1.769263 6.641180 4.177336 2.861005 2.989324 23 C 1.680862 8.370940 6.592792 4.419025 4.366164 24 C 2.560228 8.510050 6.059460 4.890786 4.877457 25 C 3.989376 9.732944 7.067406 6.350155 6.312952 26 C 4.673071 10.796513 8.420356 7.290218 7.217683 27 C 6.051792 11.971990 9.437634 8.631339 8.551502 28 C 6.758064 12.187685 9.294936 9.125779 9.064787 29 C 6.313448 11.263308 8.093410 8.402041 8.370785 30 C 5.006610 10.009563 6.889025 7.019503 7.004562 31 C 8.181803 13.495416 10.540734 10.550464 10.482031 32 H 8.287530 5.795141 5.429411 5.613595 6.125387 33 H 4.976427 6.014896 5.567774 2.730804 3.430136 34 H 4.735738 2.554495 4.532884 2.450343 1.970758 35 H 8.039228 2.585104 4.539352 6.106416 5.797523 36 H 3.755810 6.090710 2.197347 3.374683 3.660727 37 H 2.414114 9.139430 7.660720 5.190268 5.092209 38 H 4.382235 10.825211 8.803466 7.130353 7.041826 39 H 6.736192 12.821158 10.463032 9.411623 9.314401 40 H 7.149959 11.627674 8.229232 9.037205 9.019396 41 H 4.964052 9.351534 5.950487 6.595736 6.614026 42 H 4.915909 6.231282 2.318704 3.301487 4.064159 43 H 3.897584 6.724065 3.876776 2.525757 3.471663 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 2.187828 1.350507 0.000000 9 N 8.002184 6.929703 6.025747 0.000000 10 N 15.552097 14.357482 13.523349 7.599458 0.000000 11 C 1.358387 1.319929 2.080013 8.005780 15.516997 12 C 1.320112 2.205803 1.345771 6.787141 14.304064 13 C 3.592305 2.430286 1.440385 4.668499 12.104533 14 C 4.337843 3.386887 2.477380 3.778009 11.369523 15 C 4.485173 3.304487 2.947785 4.638895 12.053139 16 C 4.471288 3.855782 3.565503 5.562170 12.891173 17 C 5.183798 4.477698 4.553880 6.594558 13.668207 18 C 5.880802 4.693373 5.039373 6.837162 13.648630 19 C 5.869918 4.233259 4.612006 6.139514 12.896436 20 C 5.192213 3.495107 3.581921 5.041206 12.115045 21 C 5.764497 4.599259 3.765604 2.377545 9.926302 22 C 6.732399 5.833838 4.842873 1.341982 8.896676 23 C 8.441297 7.955426 6.796293 2.303910 7.769444 24 C 8.857330 8.011294 6.991020 1.335872 6.853912 25 C 10.280502 9.321620 8.355891 2.435663 5.383627 26 C 11.270433 10.483961 9.437881 3.713709 4.828993 27 C 12.590751 11.707899 10.706609 4.855421 3.506351 28 C 13.002572 11.894748 11.009470 5.056430 2.591687 29 C 12.162061 10.890176 10.104064 4.214301 3.508011 30 C 10.792762 9.567673 8.752768 2.829936 4.828917 31 C 14.407097 13.247192 12.392233 6.454466 1.162051 32 H 2.151234 2.099161 3.122420 8.955537 16.434445 33 H 2.151085 3.232168 2.132615 6.574421 13.991994 34 H 4.292748 4.221515 3.697339 5.769618 13.116516 35 H 6.712430 5.592060 6.049145 7.761583 14.316693 36 H 6.271031 4.752649 4.175222 2.554890 9.726390 37 H 9.155901 8.851271 7.640096 3.340616 7.706670 38 H 11.113403 10.541241 9.410250 4.073049 5.627600 39 H 13.385226 12.611189 11.562036 5.818434 3.488839 40 H 12.664253 11.238920 10.558341 4.853403 3.490817 41 H 10.203679 8.824689 8.115499 2.468944 5.647629 42 H 4.204834 2.496780 2.051482 4.772487 11.978890 43 H 3.976991 3.229409 2.076840 4.559769 11.820132 11 12 13 14 15 11 C 0.000000 12 C 2.087765 0.000000 13 C 3.465203 2.516120 0.000000 14 C 4.317417 3.257492 1.548297 0.000000 15 C 4.178217 3.770043 2.560230 1.561642 0.000000 16 C 4.345483 3.973636 3.596226 2.563647 1.398172 17 C 4.846479 4.977718 4.736375 3.832080 2.395774 18 C 5.238225 5.729308 5.113460 4.359700 2.798086 19 C 5.075812 5.575933 4.446938 3.867009 2.435125 20 C 4.529681 4.650706 3.164152 2.587598 1.395662 21 C 5.668819 4.637726 2.492532 1.477765 2.423855 22 C 6.825373 5.510599 3.564647 2.565727 3.608605 23 C 8.804315 7.156297 5.616170 4.720340 5.829354 24 C 9.012871 7.592231 5.670561 4.785949 5.750013 25 C 10.377994 9.017874 6.991487 6.156773 7.026949 26 C 11.481937 9.981146 8.108441 7.287203 8.230900 27 C 12.749627 11.305019 9.345277 8.548224 9.428460 28 C 13.017991 11.747933 9.605789 8.834292 9.584998 29 C 12.062180 10.948954 8.690003 7.934569 8.579716 30 C 10.718213 9.578961 7.348397 6.561147 7.249006 31 C 14.392469 13.156236 10.978838 10.229315 10.939476 32 H 1.081784 3.132134 4.452919 5.275304 4.931628 33 H 3.148267 1.080313 2.845348 3.366024 4.164487 34 H 4.496397 3.751487 3.838289 2.795716 2.181892 35 H 6.026983 6.687282 6.189088 5.445080 3.883751 36 H 5.947958 5.246258 2.894998 2.195072 2.666882 37 H 9.627689 7.871038 6.526403 5.665664 6.791787 38 H 11.451764 9.813559 8.150959 7.331486 8.365936 39 H 13.614930 12.087254 10.224919 9.434013 10.357737 40 H 12.456345 11.492692 9.144546 8.431355 8.955689 41 H 10.017473 9.040902 6.715742 5.953599 6.518589 42 H 3.744270 3.331875 1.087821 2.177450 2.830819 43 H 4.104133 2.765350 1.092659 2.153462 3.492347 16 17 18 19 20 16 C 0.000000 17 C 1.386473 0.000000 18 C 2.432947 1.395748 0.000000 19 C 2.809514 2.400096 1.385715 0.000000 20 C 2.394929 2.719885 2.366541 1.369662 0.000000 21 C 3.540955 4.669625 4.969252 4.268367 2.992859 22 C 4.480563 5.646121 6.066475 5.478856 4.284210 23 C 6.413962 7.601174 8.201018 7.777109 6.647465 24 C 6.526099 7.603678 7.971476 7.378821 6.293318 25 C 7.831643 8.819008 9.067728 8.414632 7.409691 26 C 8.944147 9.967210 10.310913 9.729966 8.716795 27 C 10.170833 11.130299 11.383462 10.758398 9.803393 28 C 10.415026 11.273436 11.355695 10.634691 9.762432 29 C 9.483859 10.278751 10.245361 9.450554 8.620352 30 C 8.159234 9.011915 9.045902 8.269138 7.368922 31 C 11.774843 12.584887 12.606322 11.865739 11.047038 32 H 5.001349 5.242904 5.487357 5.394747 5.087285 33 H 4.301061 5.449393 6.348687 6.246887 5.236222 34 H 1.083692 2.129959 3.399067 3.891718 3.398456 35 H 3.395625 2.136351 1.090355 2.177383 3.375000 36 H 3.941762 4.849168 4.837158 3.896355 2.686549 37 H 7.271291 8.464693 9.143808 8.791272 7.676168 38 H 8.982480 10.073993 10.556325 10.065846 9.008973 39 H 11.047662 12.030855 12.345206 11.764291 10.798218 40 H 9.906023 10.603611 10.429839 9.568802 8.830687 41 H 7.502506 8.287407 8.206602 7.353567 6.492476 42 H 4.066316 5.018268 5.097508 4.180997 2.926656 43 H 4.459202 5.692931 6.155239 5.497427 4.179783 21 22 23 24 25 21 C 0.000000 22 C 1.380655 0.000000 23 C 3.785265 2.420364 0.000000 24 C 3.524242 2.221761 1.406268 0.000000 25 C 4.803966 3.604228 2.555979 1.470550 0.000000 26 C 6.019948 4.726689 3.019099 2.506610 1.400875 27 C 7.219057 5.984523 4.403880 3.775213 2.420124 28 C 7.414013 6.329543 5.216934 4.262264 2.791941 29 C 6.472062 5.549004 4.971903 3.755142 2.420686 30 C 5.105872 4.165264 3.797406 2.477002 1.401706 31 C 8.794188 7.743631 6.621173 5.691875 4.221576 32 H 6.597316 7.805837 9.842826 10.006236 11.352049 33 H 4.647218 5.271950 6.604060 7.213760 8.658792 34 H 3.873154 4.587385 6.222084 6.565357 7.933922 35 H 6.005392 7.060337 9.141682 8.879692 9.914199 36 H 1.085373 2.089702 4.455400 3.866060 4.926072 37 H 4.831903 3.483626 1.081859 2.240805 2.943601 38 H 6.202639 4.841475 2.712823 2.746690 2.167451 39 H 8.153642 6.872743 5.057065 4.651593 3.403775 40 H 6.954638 6.192071 5.917870 4.623396 3.405005 41 H 4.477435 3.778473 4.072605 2.667565 2.149535 42 H 2.693526 3.888696 6.088727 5.900690 7.096980 43 H 2.770923 3.487099 5.206992 5.385819 6.701085 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.409276 1.400742 0.000000 29 C 2.792178 2.429422 1.401622 0.000000 30 C 2.418005 2.790927 2.408420 1.384514 0.000000 31 C 3.715426 2.449492 1.429636 2.451177 3.715220 32 H 12.487644 13.739134 13.959160 12.959580 11.629681 33 H 9.507802 10.859523 11.418452 10.730024 9.361355 34 H 8.930008 10.211604 10.596729 9.779951 8.436298 35 H 11.152173 12.178640 12.098616 10.972836 9.828510 36 H 6.252531 7.325399 7.314353 6.223473 4.923693 37 H 2.884843 4.218150 5.266981 5.308197 4.319920 38 H 1.084422 2.128841 3.384374 3.876475 3.408953 39 H 2.147252 1.084312 2.158293 3.411424 3.875226 40 H 3.876651 3.411228 2.158882 1.084488 2.147320 41 H 3.397043 3.874986 3.394884 2.145398 1.084121 42 H 8.300996 9.452062 9.561094 8.541932 7.254000 43 H 7.710231 8.960974 9.318152 8.508711 7.183198 31 32 33 34 35 31 C 0.000000 32 H 15.319852 0.000000 33 H 12.837165 4.164457 0.000000 34 H 11.982963 5.224608 3.852905 0.000000 35 H 13.305579 6.127503 7.329654 4.260440 0.000000 36 H 8.632070 6.781977 5.425742 4.510546 5.821210 37 H 6.598409 10.681780 7.212663 6.969403 10.068643 38 H 4.576417 12.487185 9.236607 8.838244 11.425342 39 H 2.672274 14.623608 11.575685 11.019472 13.140836 40 H 2.674153 13.303670 11.360700 10.302649 11.099868 41 H 4.593627 10.883141 8.935431 7.894664 8.976773 42 H 10.884933 4.586783 3.829307 4.541804 6.136284 43 H 10.693009 5.131863 2.758359 4.519901 7.238377 36 37 38 39 40 36 H 0.000000 37 H 5.534081 0.000000 38 H 6.607743 2.210996 0.000000 39 H 8.326357 4.658966 2.450566 0.000000 40 H 6.548094 6.333916 4.960910 4.306054 0.000000 41 H 4.115132 4.805165 4.303144 4.959296 2.478229 42 H 2.668440 7.062623 8.474418 10.385593 8.879993 43 H 3.314776 6.034845 7.672883 9.783312 9.040556 41 42 43 41 H 0.000000 42 H 6.513883 0.000000 43 H 6.670568 1.782818 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167100 0.0585126 0.0553904 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 2805.6538414926 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000722 -0.000376 0.000180 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3068 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2167 1835. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303627 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0070 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 0.000004694 0.000003551 0.000004740 2 9 -0.000002448 -0.000002157 -0.000003872 3 9 -0.000004964 -0.000006486 -0.000005088 4 8 0.000007181 0.000001671 -0.000001824 5 1 -0.000007386 0.000000618 0.000000035 6 7 0.000010929 0.000002607 -0.000004656 7 7 -0.000000245 -0.000001179 -0.000001859 8 7 0.000006330 -0.000001072 -0.000004721 9 7 0.000002361 0.000003338 0.000004642 10 7 0.000004886 -0.000000660 -0.000003408 11 6 -0.000011539 0.000000180 -0.000002215 12 6 -0.000012548 0.000001754 0.000008579 13 6 -0.000000783 -0.000001350 0.000004882 14 6 -0.000021705 0.000001061 0.000000245 15 6 0.000010222 -0.000006947 0.000001680 16 6 0.000000886 -0.000000975 -0.000001297 17 6 -0.000002322 0.000012810 0.000006013 18 6 -0.000002501 -0.000012116 -0.000003864 19 6 -0.000006476 0.000000336 -0.000002915 20 6 0.000010646 0.000005582 0.000010579 21 6 0.000005439 -0.000000918 -0.000005586 22 6 0.000000104 -0.000006526 -0.000001756 23 6 -0.000002627 -0.000005307 -0.000007061 24 6 0.000000315 0.000006717 0.000008129 25 6 0.000003298 0.000003790 -0.000003545 26 6 0.000001613 0.000002052 -0.000001777 27 6 0.000001779 0.000005713 -0.000000385 28 6 0.000004629 -0.000003087 -0.000005341 29 6 0.000000758 -0.000001252 0.000004436 30 6 0.000002527 -0.000004564 -0.000003179 31 6 -0.000002627 0.000004780 0.000009409 32 1 -0.000000659 -0.000000995 -0.000002347 33 1 -0.000001309 -0.000001968 -0.000000404 34 1 -0.000002687 -0.000001503 -0.000000570 35 1 -0.000002721 0.000001207 0.000000158 36 1 -0.000002509 0.000001529 0.000002435 37 1 0.000000136 -0.000001219 0.000001115 38 1 0.000001342 -0.000001820 -0.000000496 39 1 0.000002026 -0.000000049 0.000001506 40 1 0.000001495 0.000001202 0.000000561 41 1 0.000001000 0.000001296 -0.000000292 42 1 0.000000420 0.000002358 0.000000060 43 1 0.000003039 -0.000002004 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021705 RMS 0.000004822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009912 RMS 0.000002527 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= -7.02D-09 DEPred=-1.21D-08 R= 5.81D-01 Trust test= 5.81D-01 RLast= 2.51D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00282 0.00481 0.00802 0.01130 Eigenvalues --- 0.01204 0.01501 0.01555 0.01732 0.01795 Eigenvalues --- 0.01818 0.01891 0.02036 0.02057 0.02074 Eigenvalues --- 0.02077 0.02137 0.02141 0.02143 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02265 Eigenvalues --- 0.02304 0.02327 0.02411 0.02463 0.02488 Eigenvalues --- 0.02535 0.02724 0.03793 0.04099 0.04678 Eigenvalues --- 0.05513 0.06308 0.06584 0.06809 0.07507 Eigenvalues --- 0.08202 0.08493 0.09407 0.11654 0.12933 Eigenvalues --- 0.15408 0.15864 0.15905 0.15984 0.16000 Eigenvalues --- 0.16004 0.16007 0.16010 0.16060 0.16073 Eigenvalues --- 0.16434 0.17983 0.19998 0.21797 0.22045 Eigenvalues --- 0.22372 0.23015 0.23606 0.23695 0.23795 Eigenvalues --- 0.23874 0.23987 0.24342 0.24893 0.24962 Eigenvalues --- 0.25041 0.25122 0.25319 0.25869 0.26765 Eigenvalues --- 0.27662 0.28391 0.32038 0.32766 0.34389 Eigenvalues --- 0.34512 0.34831 0.34971 0.35235 0.35324 Eigenvalues --- 0.35369 0.35407 0.35445 0.35526 0.35770 Eigenvalues --- 0.35836 0.35896 0.36412 0.37462 0.39884 Eigenvalues --- 0.40025 0.41200 0.41490 0.41825 0.42475 Eigenvalues --- 0.43218 0.44560 0.45380 0.45687 0.46500 Eigenvalues --- 0.46685 0.46860 0.47251 0.47409 0.48877 Eigenvalues --- 0.49334 0.50593 0.51720 0.52361 0.53557 Eigenvalues --- 0.53883 0.54521 0.55447 0.56650 0.57549 Eigenvalues --- 0.59950 0.65210 1.27309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.88771768D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72151 0.42981 -0.08539 -0.06593 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022273 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 3.34342 -0.00000 0.00001 -0.00002 -0.00001 3.34342 R2 3.17637 -0.00000 0.00000 -0.00002 -0.00002 3.17635 R3 2.54557 0.00000 -0.00000 0.00001 0.00001 2.54558 R4 2.59593 -0.00001 0.00001 -0.00001 -0.00001 2.59593 R5 1.82648 0.00001 -0.00000 0.00000 0.00000 1.82648 R6 2.65761 -0.00000 0.00000 0.00001 0.00001 2.65762 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49465 0.00001 -0.00000 0.00001 0.00001 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54314 -0.00000 0.00000 -0.00001 -0.00001 2.54313 R12 2.72193 0.00000 -0.00000 0.00001 0.00001 2.72194 R13 2.53598 0.00000 -0.00000 0.00001 0.00001 2.53598 R14 2.52443 -0.00000 0.00000 -0.00000 -0.00000 2.52443 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92586 0.00000 -0.00000 0.00002 0.00001 2.92587 R19 2.05568 0.00000 -0.00000 0.00001 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95108 -0.00001 0.00001 -0.00004 -0.00004 2.95104 R22 2.79257 -0.00000 0.00000 -0.00001 -0.00000 2.79257 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63742 0.00000 -0.00000 0.00001 0.00001 2.63742 R25 2.62006 0.00000 -0.00000 0.00001 0.00001 2.62006 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63758 -0.00001 0.00000 -0.00002 -0.00001 2.63757 R28 2.61862 0.00000 -0.00000 0.00001 0.00001 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06047 R30 2.58829 0.00001 -0.00000 0.00001 0.00001 2.58829 R31 2.60906 0.00000 0.00000 -0.00001 -0.00001 2.60905 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65746 0.00001 -0.00001 0.00002 0.00001 2.65747 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77894 -0.00001 0.00000 -0.00001 -0.00001 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00001 -0.00001 2.64884 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00000 2.64702 R41 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70162 0.00001 -0.00000 0.00001 0.00001 2.70163 R44 2.61635 0.00000 -0.00000 0.00001 0.00000 2.61636 R45 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90748 -0.00000 0.00000 -0.00002 -0.00002 1.90746 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91617 0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11303 0.00000 -0.00000 0.00001 0.00001 2.11304 A7 2.25322 -0.00000 0.00001 -0.00002 -0.00001 2.25321 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00001 2.01031 A10 2.15149 -0.00000 0.00000 -0.00001 -0.00000 2.15149 A11 2.12135 0.00000 -0.00000 0.00001 0.00001 2.12136 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14112 0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95347 -0.00000 0.00000 -0.00001 -0.00000 1.95347 A16 1.87897 0.00000 -0.00000 -0.00001 -0.00001 1.87896 A17 1.90909 -0.00000 0.00001 -0.00001 0.00000 1.90909 A18 1.92258 -0.00000 -0.00001 0.00000 -0.00000 1.92258 A19 1.88517 0.00000 -0.00000 0.00002 0.00002 1.88519 A20 1.91455 -0.00000 0.00000 -0.00001 -0.00001 1.91454 A21 1.83689 0.00000 -0.00000 0.00001 0.00000 1.83690 A22 1.95705 -0.00000 -0.00000 0.00000 0.00000 1.95705 A23 1.95686 0.00000 0.00000 -0.00001 -0.00001 1.95685 A24 1.93418 -0.00000 0.00000 -0.00002 -0.00002 1.93416 A25 1.93540 -0.00001 0.00001 -0.00005 -0.00005 1.93535 A26 1.84563 0.00001 -0.00000 0.00007 0.00007 1.84569 A27 2.09314 0.00000 -0.00000 0.00002 0.00001 2.09315 A28 2.12906 -0.00000 -0.00000 -0.00000 -0.00000 2.12906 A29 2.05969 -0.00000 0.00000 -0.00001 -0.00001 2.05968 A30 2.07191 0.00000 -0.00000 0.00001 0.00001 2.07191 A31 2.13927 0.00000 -0.00001 0.00001 -0.00000 2.13926 A32 2.07055 -0.00000 0.00001 -0.00002 -0.00000 2.07055 A33 2.06352 -0.00000 0.00000 -0.00001 -0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 0.00000 0.00000 2.08994 A35 2.12865 0.00000 -0.00000 0.00000 0.00000 2.12865 A36 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A37 2.05877 0.00000 -0.00000 0.00000 0.00000 2.05877 A38 2.14128 -0.00000 0.00000 -0.00000 0.00000 2.14128 A39 2.06614 0.00000 0.00000 -0.00000 -0.00000 2.06614 A40 2.04343 -0.00000 -0.00000 -0.00001 -0.00001 2.04342 A41 2.08498 0.00000 -0.00000 0.00001 0.00001 2.08499 A42 2.15418 -0.00000 0.00000 0.00000 0.00000 2.15418 A43 2.22804 0.00001 0.00000 0.00000 0.00000 2.22804 A44 2.04210 0.00000 -0.00001 0.00002 0.00001 2.04211 A45 2.01303 -0.00001 0.00001 -0.00002 -0.00001 2.01301 A46 1.96801 0.00000 -0.00000 0.00001 0.00000 1.96801 A47 2.19030 0.00000 -0.00000 0.00001 0.00001 2.19031 A48 2.12356 -0.00001 0.00000 -0.00001 -0.00001 2.12355 A49 1.95042 -0.00000 -0.00000 0.00001 0.00000 1.95043 A50 2.09877 0.00000 0.00001 -0.00001 0.00000 2.09878 A51 2.23397 0.00000 -0.00001 -0.00000 -0.00001 2.23396 A52 1.99483 -0.00000 0.00000 -0.00001 -0.00001 1.99482 A53 2.10055 -0.00000 0.00001 -0.00001 0.00000 2.10055 A54 2.18776 0.00000 -0.00001 0.00002 0.00000 2.18777 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00001 2.12210 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 -0.00000 -0.00000 -0.00000 2.10439 A59 2.10977 -0.00000 -0.00000 0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00001 -0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 0.00000 0.00000 2.09500 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09798 A65 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09195 A66 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A67 2.08801 0.00000 -0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07956 0.00000 -0.00000 0.00001 0.00000 2.07956 A72 2.09807 -0.00000 0.00000 -0.00001 -0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14127 0.00000 -0.00001 0.00004 0.00003 3.14129 D1 -0.00623 0.00000 0.00004 0.00002 0.00006 -0.00617 D2 3.08066 0.00000 -0.00001 0.00008 0.00007 3.08072 D3 0.00174 -0.00000 -0.00006 -0.00001 -0.00007 0.00167 D4 3.13750 -0.00000 -0.00003 -0.00003 -0.00005 3.13745 D5 -2.86411 -0.00000 -0.00010 0.00013 0.00003 -2.86408 D6 -0.75981 -0.00000 -0.00010 0.00011 0.00001 -0.75980 D7 1.31340 0.00000 -0.00011 0.00020 0.00009 1.31349 D8 0.00206 0.00001 0.00005 0.00002 0.00007 0.00213 D9 3.13612 0.00000 0.00001 0.00000 0.00001 3.13613 D10 -0.00494 -0.00001 -0.00005 -0.00003 -0.00008 -0.00502 D11 3.13807 -0.00000 -0.00001 -0.00000 -0.00001 3.13805 D12 -0.00464 -0.00000 0.00000 -0.00003 -0.00003 -0.00466 D13 -3.10803 0.00000 -0.00001 0.00003 0.00002 -3.10801 D14 0.00158 -0.00000 -0.00003 0.00001 -0.00003 0.00155 D15 -3.13263 0.00000 0.00001 0.00002 0.00003 -3.13260 D16 0.00636 0.00000 0.00003 0.00004 0.00007 0.00643 D17 -3.13658 0.00000 -0.00000 0.00001 0.00001 -3.13657 D18 3.10578 0.00000 0.00005 -0.00002 0.00003 3.10581 D19 -0.03716 -0.00000 0.00001 -0.00005 -0.00004 -0.03719 D20 1.78186 -0.00000 -0.00001 -0.00007 -0.00008 1.78178 D21 -0.33336 -0.00000 -0.00000 -0.00007 -0.00007 -0.33343 D22 -2.41272 -0.00000 -0.00001 -0.00005 -0.00006 -2.41278 D23 -1.31341 -0.00000 -0.00003 -0.00000 -0.00003 -1.31344 D24 2.85455 0.00000 -0.00002 0.00000 -0.00002 2.85453 D25 0.77520 0.00000 -0.00003 0.00002 -0.00001 0.77519 D26 0.00914 -0.00000 -0.00002 -0.00002 -0.00004 0.00910 D27 -3.08012 -0.00000 0.00004 -0.00008 -0.00004 -3.08016 D28 -0.00792 -0.00000 -0.00002 0.00001 -0.00001 -0.00794 D29 -3.14030 0.00000 -0.00000 0.00001 0.00000 -3.14030 D30 1.14850 -0.00000 0.00004 0.00010 0.00014 1.14864 D31 -0.97078 0.00000 0.00005 0.00010 0.00015 -0.97063 D32 -3.01497 0.00000 0.00005 0.00006 0.00011 -3.01486 D33 -3.04486 -0.00000 0.00004 0.00009 0.00013 -3.04473 D34 1.11905 0.00000 0.00004 0.00009 0.00014 1.11918 D35 -0.92514 -0.00000 0.00004 0.00005 0.00010 -0.92505 D36 -0.95408 -0.00000 0.00003 0.00010 0.00013 -0.95395 D37 -3.07336 0.00000 0.00004 0.00010 0.00014 -3.07322 D38 1.16563 0.00000 0.00004 0.00006 0.00010 1.16573 D39 -0.04155 0.00000 0.00001 -0.00007 -0.00007 -0.04162 D40 -3.12739 0.00000 0.00002 -0.00010 -0.00008 -3.12747 D41 2.00540 0.00000 -0.00000 -0.00007 -0.00007 2.00533 D42 -1.08044 0.00000 0.00001 -0.00010 -0.00009 -1.08052 D43 -2.17924 -0.00000 0.00000 -0.00011 -0.00010 -2.17935 D44 1.01811 -0.00000 0.00002 -0.00013 -0.00011 1.01799 D45 0.10005 0.00000 0.00007 0.00003 0.00010 0.10015 D46 -3.03427 0.00000 0.00005 0.00001 0.00005 -3.03422 D47 -1.94758 0.00000 0.00007 0.00006 0.00014 -1.94744 D48 1.20129 -0.00000 0.00005 0.00004 0.00009 1.20138 D49 2.23786 0.00000 0.00007 0.00008 0.00015 2.23801 D50 -0.89646 0.00000 0.00004 0.00005 0.00010 -0.89636 D51 -3.10972 -0.00000 0.00003 -0.00007 -0.00004 -3.10976 D52 -0.02707 -0.00000 0.00002 -0.00003 -0.00001 -0.02708 D53 -0.02169 -0.00000 0.00001 -0.00004 -0.00003 -0.02172 D54 3.06096 -0.00000 0.00000 -0.00000 0.00000 3.06096 D55 0.05273 0.00000 -0.00002 0.00007 0.00005 0.05278 D56 -3.12605 0.00000 -0.00005 0.00011 0.00006 -3.12599 D57 -3.03413 0.00000 -0.00000 0.00004 0.00003 -3.03410 D58 0.07027 0.00000 -0.00003 0.00008 0.00005 0.07032 D59 3.13790 -0.00000 0.00001 -0.00004 -0.00003 3.13787 D60 -0.05400 0.00000 0.00001 -0.00001 0.00000 -0.05399 D61 0.05290 -0.00000 0.00002 -0.00008 -0.00006 0.05284 D62 -3.13899 -0.00000 0.00002 -0.00005 -0.00003 -3.13902 D63 -3.10812 0.00000 -0.00001 0.00005 0.00004 -3.10808 D64 0.08509 0.00000 -0.00002 0.00005 0.00003 0.08512 D65 0.08452 -0.00000 -0.00002 0.00002 0.00001 0.08453 D66 -3.00546 -0.00000 -0.00002 0.00002 -0.00000 -3.00546 D67 -0.03655 0.00000 -0.00000 0.00002 0.00001 -0.03654 D68 3.05088 0.00000 0.00000 0.00002 0.00002 3.05090 D69 3.06298 -0.00000 0.00000 -0.00003 -0.00003 3.06295 D70 -0.04058 -0.00000 0.00003 -0.00007 -0.00004 -0.04063 D71 0.08309 -0.00000 0.00002 -0.00013 -0.00011 0.08298 D72 -3.11779 -0.00000 -0.00004 -0.00006 -0.00010 -3.11789 D73 -3.06568 0.00000 0.00005 -0.00011 -0.00006 -3.06574 D74 0.01663 -0.00000 -0.00002 -0.00004 -0.00005 0.01658 D75 0.00310 0.00000 0.00006 0.00000 0.00006 0.00316 D76 3.13494 0.00000 0.00003 0.00001 0.00004 3.13498 D77 -3.13211 0.00000 0.00003 0.00002 0.00005 -3.13206 D78 -0.00026 -0.00000 0.00000 0.00002 0.00002 -0.00024 D79 -3.09259 -0.00000 0.00027 -0.00004 0.00023 -3.09235 D80 0.04982 -0.00000 0.00026 -0.00003 0.00023 0.05004 D81 0.05930 -0.00000 0.00030 -0.00004 0.00025 0.05956 D82 -3.08148 -0.00000 0.00028 -0.00003 0.00025 -3.08123 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00728 -0.00000 0.00002 -0.00001 0.00001 0.00730 D85 0.00220 -0.00000 0.00001 -0.00001 0.00000 0.00220 D86 -3.13512 -0.00000 0.00003 -0.00002 0.00002 -3.13510 D87 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00196 0.00000 -0.00001 0.00001 -0.00000 -0.00196 D90 3.14087 0.00000 -0.00001 0.00001 -0.00000 3.14087 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00001 -3.14104 D93 3.13669 0.00000 -0.00003 0.00001 -0.00002 3.13668 D94 -0.00363 0.00000 -0.00002 0.00001 -0.00001 -0.00364 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13931 0.00000 -0.00001 0.00000 -0.00001 3.13930 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00001 -0.00200 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00001 -0.00000 0.00000 -3.14065 D106 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001003 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-4.569141D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200669 5.357169 7.722640 2 9 0 -0.350970 7.418019 1.471361 3 9 0 2.953411 10.149330 4.813947 4 8 0 2.730561 5.925466 5.047842 5 1 0 1.785955 5.732287 4.980124 6 7 0 5.157738 6.088456 1.631111 7 7 0 4.906061 8.150186 2.525087 8 7 0 4.746085 7.199171 3.470524 9 7 0 1.883168 7.727758 8.746222 10 7 0 -0.106176 9.146979 15.942059 11 6 0 5.151362 7.433869 1.443916 12 6 0 4.894464 5.980084 2.920161 13 6 0 4.414800 7.548823 4.827989 14 6 0 2.915099 7.316918 5.135174 15 6 0 2.014639 8.094432 4.123587 16 6 0 1.193566 7.391092 3.237000 17 6 0 0.433309 8.105580 2.323855 18 6 0 0.416786 9.501129 2.307711 19 6 0 1.256729 10.198861 3.160873 20 6 0 2.045706 9.486219 4.024377 21 6 0 2.563565 7.842092 6.470990 22 6 0 2.206620 7.121692 7.593405 23 6 0 1.769122 5.504718 9.340437 24 6 0 1.643106 6.851379 9.725447 25 6 0 1.270543 7.321083 11.068233 26 6 0 1.069971 6.427877 12.128611 27 6 0 0.715816 6.893306 13.384756 28 6 0 0.557962 8.269031 13.595788 29 6 0 0.758245 9.171587 12.542309 30 6 0 1.111646 8.695810 11.291058 31 6 0 0.191753 8.753198 14.890139 32 1 0 5.339037 7.900711 0.486265 33 1 0 4.803753 5.067439 3.491062 34 1 0 1.168045 6.308348 3.199555 35 1 0 -0.299464 9.996329 1.651480 36 1 0 2.577894 8.920133 6.596121 37 1 0 1.618372 4.621691 9.947035 38 1 0 1.191709 5.359638 11.987124 39 1 0 0.562263 6.197697 14.202242 40 1 0 0.635653 10.236072 12.709514 41 1 0 1.267964 9.385506 10.469350 42 1 0 4.668808 8.596987 4.970096 43 1 0 4.999659 6.931848 5.514422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059494 0.000000 3 F 5.656141 5.436163 0.000000 4 O 2.785371 4.951239 4.236201 0.000000 5 H 2.798945 4.440671 4.571743 0.966532 0.000000 6 N 6.810710 5.669138 5.610722 4.194259 4.765676 7 N 6.491121 5.411357 3.612244 4.005805 4.648495 8 N 5.287023 5.479463 3.704309 2.858775 3.632218 9 N 2.601580 7.616489 4.740487 4.200517 4.263196 10 N 9.340399 14.575676 11.584501 11.709363 11.636335 11 C 7.241661 5.502422 4.854053 4.596068 5.169730 12 C 5.541512 5.628610 4.973603 3.035207 3.737335 13 C 4.252615 5.830662 2.983034 2.349529 3.199027 14 C 3.323554 4.909272 2.850827 1.406350 1.951938 15 C 4.525528 3.617725 2.362308 2.463982 2.523030 16 C 5.027134 2.346017 3.632037 2.790980 2.478113 17 C 6.310643 1.347062 4.090035 4.177365 3.810242 18 C 7.048128 2.372399 3.624341 5.064311 4.818775 19 C 6.718835 3.629356 2.369354 4.898443 4.851809 20 C 5.545288 4.066865 1.373705 3.767688 3.882387 21 C 2.805916 5.802640 2.867250 2.393050 2.697894 22 C 1.769260 6.641423 4.177281 2.861007 2.989421 23 C 1.680853 8.371252 6.592729 4.419023 4.366279 24 C 2.560230 8.510426 6.059391 4.890793 4.877588 25 C 3.989371 9.733378 7.067327 6.350158 6.313081 26 C 4.673058 10.797057 8.420265 7.290217 7.217849 27 C 6.051781 11.972566 9.437547 8.631340 8.551666 28 C 6.758054 12.188196 9.294861 9.125780 9.064916 29 C 6.313445 11.263714 8.093350 8.402045 8.370879 30 C 5.006606 10.009918 6.888961 7.019504 7.004645 31 C 8.181797 13.495957 10.540663 10.550470 10.482165 32 H 8.287587 5.794789 5.429211 5.613709 6.125457 33 H 4.976570 6.014614 5.567712 2.730916 3.430223 34 H 4.735964 2.554492 4.532873 2.450352 1.970809 35 H 8.039369 2.585106 4.539362 6.106411 5.797491 36 H 3.755804 6.090792 2.197289 3.374686 3.660734 37 H 2.414110 9.139738 7.660660 5.190268 5.092319 38 H 4.382217 10.825805 8.803364 7.130348 7.042019 39 H 6.736179 12.821799 10.462938 9.411624 9.314585 40 H 7.149957 11.628023 8.229185 9.037210 9.019464 41 H 4.964056 9.351778 5.950440 6.595742 6.614070 42 H 4.915753 6.231314 2.318780 3.301494 4.064166 43 H 3.897460 6.723981 3.876853 2.525729 3.471644 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 2.187827 1.350508 0.000000 9 N 8.002183 6.929564 6.025669 0.000000 10 N 15.552061 14.357273 13.523224 7.599458 0.000000 11 C 1.358388 1.319929 2.080017 8.005694 15.516849 12 C 1.320117 2.205801 1.345767 6.787138 14.304036 13 C 3.592306 2.430295 1.440388 4.668375 12.104375 14 C 4.337858 3.386860 2.477385 3.778007 11.369520 15 C 4.485025 3.304336 2.947674 4.639018 12.053299 16 C 4.471063 3.855602 3.565356 5.562412 12.891509 17 C 5.183524 4.477499 4.553731 6.594819 13.668616 18 C 5.880540 4.693175 5.039243 6.837364 13.648969 19 C 5.869709 4.233075 4.611902 6.139618 12.896616 20 C 5.192038 3.494924 3.581814 5.041272 12.115149 21 C 5.764495 4.599170 3.765573 2.377539 9.926299 22 C 6.732431 5.833749 4.842833 1.341985 8.896676 23 C 8.441397 7.955368 6.796275 2.303911 7.769442 24 C 8.857368 8.011178 6.990959 1.335871 6.853907 25 C 10.280512 9.321467 8.355803 2.435658 5.383627 26 C 11.270429 10.483779 9.437753 3.713696 4.828998 27 C 12.590736 11.707703 10.706475 4.855411 3.506354 28 C 13.002552 11.894559 11.009358 5.056426 2.591690 29 C 12.162051 10.890013 10.103988 4.214306 3.508010 30 C 10.792764 9.567526 8.752704 2.829941 4.828919 31 C 14.407071 13.246994 12.392117 6.454466 1.162050 32 H 2.151234 2.099166 3.122427 8.955436 16.434266 33 H 2.151093 3.232167 2.132611 6.574483 13.992048 34 H 4.292554 4.221379 3.697210 5.769891 13.116893 35 H 6.712149 5.591863 6.049015 7.761808 14.317102 36 H 6.270990 4.752526 4.175179 2.554866 9.726369 37 H 9.156042 8.851242 7.640104 3.340617 7.706660 38 H 11.113396 10.541049 9.410098 4.073028 5.627608 39 H 13.385204 12.610978 11.561881 5.818422 3.488845 40 H 12.664240 11.238766 10.558283 4.853413 3.490815 41 H 10.203693 8.824573 8.115476 2.468962 5.647628 42 H 4.204831 2.496796 2.051481 4.772261 11.978604 43 H 3.976984 3.229432 2.076843 4.559662 11.819982 11 12 13 14 15 11 C 0.000000 12 C 2.087771 0.000000 13 C 3.465211 2.516113 0.000000 14 C 4.317399 3.257498 1.548304 0.000000 15 C 4.178039 3.769893 2.560204 1.561623 0.000000 16 C 4.345242 3.973409 3.596175 2.563639 1.398171 17 C 4.846185 4.977471 4.736342 3.832074 2.395780 18 C 5.237930 5.729088 5.113454 4.359690 2.798095 19 C 5.075558 5.575764 4.446953 3.866996 2.435133 20 C 4.529461 4.650559 3.164159 2.587582 1.395665 21 C 5.668757 4.637731 2.492495 1.477764 2.423901 22 C 6.825333 5.510624 3.564551 2.565726 3.608700 23 C 8.804329 7.156372 5.616063 4.720335 5.829444 24 C 9.012819 7.592259 5.670433 4.785948 5.750135 25 C 10.377907 9.017879 6.991342 6.156766 7.027080 26 C 11.481833 9.981123 8.108236 7.287184 8.231052 27 C 12.749507 11.304990 9.345076 8.548209 9.428621 28 C 13.017866 11.747916 9.605634 8.834286 9.585145 29 C 12.062067 10.948960 8.689907 7.934574 8.579841 30 C 10.718116 9.578977 7.348311 6.561150 7.249117 31 C 14.392334 13.156216 10.978685 10.229313 10.939632 32 H 1.081785 3.132141 4.452932 5.275287 4.931456 33 H 3.148274 1.080313 2.845335 3.366048 4.164365 34 H 4.496207 3.751268 3.838228 2.795717 2.181892 35 H 6.026673 6.687052 6.189086 5.445070 3.883761 36 H 5.947851 5.246243 2.894997 2.195078 2.666920 37 H 9.627741 7.871147 6.526312 5.665664 6.791870 38 H 11.451660 9.813519 8.150710 7.331455 8.366094 39 H 13.614802 12.087211 10.224686 9.433992 10.357910 40 H 12.456230 11.492707 9.144490 8.431367 8.955801 41 H 10.017391 9.040943 6.715723 5.953615 6.518674 42 H 3.744282 3.331866 1.087824 2.177457 2.830857 43 H 4.104151 2.765340 1.092661 2.153485 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386476 0.000000 18 C 2.432944 1.395741 0.000000 19 C 2.809511 2.400093 1.385719 0.000000 20 C 2.394924 2.719883 2.366546 1.369665 0.000000 21 C 3.541043 4.669705 4.969301 4.268379 2.992866 22 C 4.480750 5.646311 6.066612 5.478924 4.284255 23 C 6.414173 7.601402 8.201180 7.777181 6.647507 24 C 6.526356 7.603959 7.971690 7.378927 6.293383 25 C 7.831924 8.819328 9.067979 8.414757 7.409763 26 C 8.944485 9.967611 10.311237 9.730135 8.716887 27 C 10.171184 11.130721 11.383808 10.758581 9.803494 28 C 10.415338 11.273808 11.355998 10.634848 9.762523 29 C 9.484115 10.279045 10.245593 9.450668 8.620424 30 C 8.159464 9.012173 9.046098 8.269228 7.368981 31 C 11.775170 12.585280 12.606646 11.865909 11.047138 32 H 5.001118 5.242602 5.487035 5.394466 5.087052 33 H 4.300857 5.449170 6.348496 6.246752 5.236112 34 H 1.083693 2.129960 3.399063 3.891717 3.398453 35 H 3.395625 2.136346 1.090356 2.177389 3.375007 36 H 3.941830 4.849227 4.837189 3.896351 2.686549 37 H 7.271493 8.464912 9.143959 8.791337 7.676205 38 H 8.982844 10.074430 10.556680 10.066033 9.009069 39 H 11.048044 12.031323 12.345594 11.764499 10.798330 40 H 9.906245 10.603860 10.430031 9.568890 8.830749 41 H 7.502673 8.287578 8.206718 7.353605 6.492511 42 H 4.066339 5.018319 5.097593 4.181098 2.926736 43 H 4.459137 5.692883 6.155235 5.497463 4.179818 21 22 23 24 25 21 C 0.000000 22 C 1.380652 0.000000 23 C 3.785258 2.420358 0.000000 24 C 3.524237 2.221761 1.406275 0.000000 25 C 4.803956 3.604223 2.555982 1.470544 0.000000 26 C 6.019926 4.726674 3.019098 2.506598 1.400874 27 C 7.219039 5.984514 4.403879 3.775204 2.420123 28 C 7.414005 6.329539 5.216930 4.262255 2.791937 29 C 6.472067 5.549010 4.971900 3.755137 2.420685 30 C 5.105875 4.165268 3.797403 2.476997 1.401703 31 C 8.794185 7.743632 6.621172 5.691870 4.221577 32 H 6.597243 7.805789 9.842837 10.006173 11.351945 33 H 4.647270 5.272028 6.604194 7.213854 8.658869 34 H 3.873259 4.587601 6.222343 6.565656 7.934244 35 H 6.005443 7.060486 9.141864 8.879934 9.914489 36 H 1.085374 2.089691 4.455384 3.866039 4.926044 37 H 4.831900 3.483621 1.081861 2.240808 2.943601 38 H 6.202604 4.841451 2.712823 2.746677 2.167451 39 H 8.153619 6.872729 5.057063 4.651582 3.403773 40 H 6.954651 6.192081 5.917867 4.623393 3.405003 41 H 4.477454 3.778490 4.072606 2.667568 2.149536 42 H 2.693436 3.888523 6.088529 5.900456 7.096718 43 H 2.770942 3.487016 5.206867 5.385690 6.700942 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409275 1.400740 0.000000 29 C 2.792179 2.429421 1.401621 0.000000 30 C 2.418005 2.790927 2.408420 1.384516 0.000000 31 C 3.715430 2.449494 1.429640 2.451177 3.715223 32 H 12.487529 13.738999 13.959010 12.959436 11.629556 33 H 9.507848 10.859567 11.418513 10.730109 9.361446 34 H 8.930395 10.212003 10.597082 9.780242 8.436563 35 H 11.152555 12.179052 12.098977 10.973108 9.828736 36 H 6.252489 7.325362 7.314329 6.223464 4.923682 37 H 2.884845 4.218147 5.266969 5.308184 4.319909 38 H 1.084424 2.128846 3.384376 3.876478 3.408953 39 H 2.147253 1.084313 2.158293 3.411424 3.875227 40 H 3.876651 3.411227 2.158882 1.084488 2.147322 41 H 3.397045 3.874986 3.394884 2.145398 1.084122 42 H 8.300663 9.451729 9.560815 8.541726 7.253808 43 H 7.709990 8.960745 9.318005 8.508656 7.183156 31 32 33 34 35 31 C 0.000000 32 H 15.319689 0.000000 33 H 12.837225 4.164465 0.000000 34 H 11.983330 5.224436 3.852688 0.000000 35 H 13.305967 6.127155 7.329450 4.260437 0.000000 36 H 8.632049 6.781849 5.425781 4.510627 5.821242 37 H 6.598399 10.681830 7.212831 6.969655 10.068816 38 H 4.576425 12.487079 9.236629 8.838664 11.425762 39 H 2.672277 14.623470 11.575712 11.019907 13.141302 40 H 2.674152 13.303516 11.360796 10.302901 11.100091 41 H 4.593628 10.883025 8.935548 7.894859 8.976902 42 H 10.884653 4.586801 3.829290 4.541808 6.136375 43 H 10.692865 5.131884 2.758331 4.519804 7.238374 36 37 38 39 40 36 H 0.000000 37 H 5.534068 0.000000 38 H 6.607689 2.211011 0.000000 39 H 8.326314 4.658965 2.450570 0.000000 40 H 6.548096 6.333901 4.960913 4.306054 0.000000 41 H 4.115142 4.805156 4.303146 4.959297 2.478228 42 H 2.668390 7.062440 8.474038 10.385222 8.879838 43 H 3.314860 6.034732 7.672562 9.783031 9.040564 41 42 43 41 H 0.000000 42 H 6.513777 0.000000 43 H 6.670629 1.782817 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167263 0.0585114 0.0553898 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 2805.6568025420 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000135 0.000068 -0.000037 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2671 2460. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2481 1734. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303627 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0070 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 0.000000250 0.000002588 -0.000000496 2 9 -0.000002626 -0.000001057 -0.000001471 3 9 -0.000004067 -0.000003487 -0.000004163 4 8 0.000006559 0.000002670 -0.000002893 5 1 -0.000006394 0.000000072 0.000001253 6 7 -0.000001014 0.000000767 -0.000003599 7 7 -0.000000585 0.000001141 0.000000386 8 7 0.000001240 0.000000219 -0.000004846 9 7 -0.000000408 0.000001949 0.000004935 10 7 0.000003634 -0.000000374 -0.000002721 11 6 -0.000003724 -0.000003399 0.000001667 12 6 -0.000001050 0.000000881 0.000004166 13 6 0.000000165 0.000001258 0.000000440 14 6 -0.000014481 -0.000002395 0.000001073 15 6 0.000004507 -0.000001218 -0.000001171 16 6 -0.000000445 -0.000002603 -0.000000010 17 6 -0.000000045 0.000008017 0.000004770 18 6 -0.000002316 -0.000006720 -0.000002712 19 6 -0.000005091 -0.000002182 -0.000002933 20 6 0.000006738 0.000003081 0.000008659 21 6 0.000003642 0.000000586 -0.000001641 22 6 0.000003088 -0.000005072 -0.000002115 23 6 0.000000793 -0.000003545 -0.000000103 24 6 -0.000000248 0.000004620 0.000001860 25 6 0.000002340 0.000001622 -0.000002171 26 6 0.000001015 0.000002166 0.000000681 27 6 0.000002190 0.000002981 -0.000001627 28 6 0.000002832 -0.000001004 -0.000002658 29 6 0.000001416 -0.000001752 0.000002111 30 6 0.000002042 -0.000001308 -0.000000970 31 6 0.000000193 0.000003506 0.000006801 32 1 -0.000001526 -0.000000776 -0.000001393 33 1 -0.000000945 -0.000002031 -0.000000947 34 1 -0.000001520 -0.000001006 -0.000000710 35 1 -0.000001553 0.000001044 0.000000477 36 1 -0.000001777 0.000000415 0.000001461 37 1 0.000000731 -0.000000186 0.000000945 38 1 0.000001385 -0.000001040 -0.000000347 39 1 0.000001934 0.000000183 0.000001446 40 1 0.000001454 0.000001234 0.000000548 41 1 0.000001082 0.000000716 -0.000000207 42 1 -0.000000286 0.000001320 -0.000000547 43 1 0.000000868 -0.000001884 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014481 RMS 0.000002964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006306 RMS 0.000001466 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= -5.10D-09 DEPred=-4.57D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.96D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00064 0.00333 0.00446 0.00662 0.01142 Eigenvalues --- 0.01201 0.01478 0.01550 0.01716 0.01795 Eigenvalues --- 0.01818 0.01881 0.02029 0.02054 0.02074 Eigenvalues --- 0.02077 0.02137 0.02142 0.02143 0.02179 Eigenvalues --- 0.02181 0.02188 0.02209 0.02215 0.02262 Eigenvalues --- 0.02304 0.02345 0.02390 0.02457 0.02498 Eigenvalues --- 0.02533 0.02933 0.03774 0.04526 0.05059 Eigenvalues --- 0.05537 0.06298 0.06582 0.07074 0.07498 Eigenvalues --- 0.07884 0.08493 0.09381 0.11848 0.12953 Eigenvalues --- 0.15465 0.15745 0.15891 0.15980 0.16001 Eigenvalues --- 0.16006 0.16006 0.16009 0.16065 0.16115 Eigenvalues --- 0.16306 0.17058 0.19736 0.22045 0.22116 Eigenvalues --- 0.22376 0.23024 0.23599 0.23767 0.23826 Eigenvalues --- 0.23915 0.24018 0.24253 0.24848 0.25009 Eigenvalues --- 0.25041 0.25149 0.25314 0.25860 0.26357 Eigenvalues --- 0.27665 0.28231 0.31985 0.33078 0.34385 Eigenvalues --- 0.34747 0.34910 0.34984 0.35229 0.35324 Eigenvalues --- 0.35371 0.35443 0.35456 0.35528 0.35770 Eigenvalues --- 0.35827 0.35953 0.36367 0.37302 0.39721 Eigenvalues --- 0.39975 0.41183 0.41653 0.41828 0.42474 Eigenvalues --- 0.43274 0.44684 0.45256 0.45703 0.46293 Eigenvalues --- 0.46613 0.46721 0.47063 0.47355 0.48514 Eigenvalues --- 0.49161 0.50607 0.51734 0.52341 0.52667 Eigenvalues --- 0.54033 0.54369 0.55292 0.55896 0.57605 Eigenvalues --- 0.60182 0.66313 1.27217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.77712808D-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: 0.88415 0.11585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021899 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 3.34342 -0.00000 0.00000 -0.00001 -0.00001 3.34341 R2 3.17635 0.00000 0.00000 -0.00001 -0.00001 3.17634 R3 2.54558 0.00000 -0.00000 0.00001 0.00001 2.54559 R4 2.59593 -0.00001 0.00000 -0.00001 -0.00001 2.59591 R5 1.82648 0.00001 -0.00000 0.00001 0.00001 1.82649 R6 2.65762 -0.00000 -0.00000 0.00001 0.00001 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00001 0.00001 2.49467 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00001 -0.00001 2.54313 R12 2.72194 -0.00000 -0.00000 0.00001 0.00000 2.72194 R13 2.53598 0.00000 -0.00000 0.00000 0.00000 2.53599 R14 2.52443 -0.00000 0.00000 0.00000 0.00000 2.52443 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 -0.00000 0.00002 0.00002 2.92589 R19 2.05569 0.00000 -0.00000 0.00001 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95104 -0.00000 0.00000 -0.00004 -0.00004 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63742 -0.00000 -0.00000 0.00001 0.00001 2.63743 R25 2.62006 0.00000 -0.00000 0.00001 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63757 -0.00001 0.00000 -0.00002 -0.00001 2.63755 R28 2.61863 -0.00000 -0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06048 R30 2.58829 0.00000 -0.00000 0.00001 0.00000 2.58830 R31 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65747 0.00000 -0.00000 0.00001 0.00001 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00001 -0.00001 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00001 -0.00000 2.64883 R38 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00000 2.64701 R41 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70163 0.00000 -0.00000 0.00001 0.00001 2.70164 R44 2.61636 0.00000 -0.00000 0.00001 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90746 -0.00000 0.00000 -0.00002 -0.00002 1.90744 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91617 0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11304 0.00000 -0.00000 0.00001 0.00001 2.11305 A7 2.25321 -0.00000 0.00000 -0.00002 -0.00002 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00001 -0.00001 2.15148 A11 2.12136 -0.00000 -0.00000 0.00001 0.00001 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14112 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87896 0.00000 0.00000 0.00000 0.00000 1.87896 A17 1.90909 -0.00000 -0.00000 -0.00001 -0.00001 1.90907 A18 1.92258 -0.00000 0.00000 0.00000 0.00000 1.92258 A19 1.88519 0.00000 -0.00000 0.00001 0.00001 1.88520 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83690 0.00000 -0.00000 -0.00001 -0.00001 1.83689 A22 1.95705 -0.00000 -0.00000 -0.00001 -0.00001 1.95704 A23 1.95685 0.00000 0.00000 0.00000 0.00000 1.95686 A24 1.93416 -0.00000 0.00000 -0.00001 -0.00001 1.93415 A25 1.93535 -0.00000 0.00001 -0.00005 -0.00004 1.93530 A26 1.84569 0.00000 -0.00001 0.00008 0.00007 1.84576 A27 2.09315 0.00000 -0.00000 0.00001 0.00000 2.09315 A28 2.12906 -0.00000 0.00000 0.00000 0.00000 2.12906 A29 2.05968 -0.00000 0.00000 -0.00001 -0.00001 2.05968 A30 2.07191 -0.00000 -0.00000 0.00001 0.00001 2.07192 A31 2.13926 0.00000 0.00000 -0.00001 -0.00001 2.13926 A32 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08994 -0.00000 -0.00000 0.00000 0.00000 2.08994 A35 2.12865 0.00000 -0.00000 0.00000 0.00000 2.12865 A36 2.08191 -0.00000 0.00000 -0.00001 -0.00001 2.08190 A37 2.05877 0.00000 -0.00000 0.00001 0.00001 2.05878 A38 2.14128 -0.00000 -0.00000 -0.00000 -0.00000 2.14128 A39 2.06614 0.00000 0.00000 0.00001 0.00001 2.06615 A40 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 A41 2.08499 0.00000 -0.00000 0.00001 0.00001 2.08500 A42 2.15418 -0.00000 -0.00000 -0.00001 -0.00001 2.15417 A43 2.22804 0.00000 -0.00000 0.00001 0.00001 2.22805 A44 2.04211 0.00000 -0.00000 0.00001 0.00001 2.04212 A45 2.01301 -0.00000 0.00000 -0.00002 -0.00002 2.01300 A46 1.96801 0.00000 -0.00000 -0.00000 -0.00000 1.96801 A47 2.19031 0.00000 -0.00000 0.00001 0.00001 2.19032 A48 2.12355 -0.00000 0.00000 -0.00001 -0.00001 2.12354 A49 1.95043 -0.00000 -0.00000 0.00000 0.00000 1.95043 A50 2.09878 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A51 2.23396 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00001 -0.00001 1.99482 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 0.00000 -0.00000 0.00001 0.00001 2.18778 A55 2.12210 -0.00000 0.00000 -0.00001 -0.00001 2.12209 A56 2.07961 0.00000 -0.00000 0.00001 0.00001 2.07961 A57 2.08148 -0.00000 -0.00000 0.00000 -0.00000 2.08148 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A64 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A65 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07956 0.00000 -0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 0.00000 3.14183 A74 3.14129 0.00000 -0.00000 0.00001 0.00001 3.14131 D1 -0.00617 0.00000 -0.00001 0.00002 0.00001 -0.00615 D2 3.08072 0.00000 -0.00001 0.00004 0.00004 3.08076 D3 0.00167 -0.00000 0.00001 -0.00002 -0.00001 0.00165 D4 3.13745 -0.00000 0.00001 0.00001 0.00002 3.13747 D5 -2.86408 -0.00000 -0.00000 -0.00005 -0.00005 -2.86414 D6 -0.75980 -0.00000 -0.00000 -0.00008 -0.00008 -0.75988 D7 1.31349 0.00000 -0.00001 0.00002 0.00001 1.31350 D8 0.00213 0.00000 -0.00001 0.00002 0.00002 0.00214 D9 3.13613 -0.00000 -0.00000 -0.00001 -0.00001 3.13612 D10 -0.00502 0.00000 0.00001 -0.00002 -0.00001 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00001 -0.00001 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00001 -0.00465 D13 -3.10801 0.00000 -0.00000 0.00004 0.00004 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00002 -0.00001 0.00154 D15 -3.13260 0.00000 -0.00000 0.00001 0.00001 -3.13259 D16 0.00643 -0.00000 -0.00001 0.00001 0.00000 0.00643 D17 -3.13657 -0.00000 -0.00000 0.00000 0.00000 -3.13657 D18 3.10581 -0.00000 -0.00000 -0.00003 -0.00003 3.10578 D19 -0.03719 -0.00000 0.00000 -0.00004 -0.00003 -0.03723 D20 1.78178 -0.00000 0.00001 -0.00009 -0.00008 1.78170 D21 -0.33343 -0.00000 0.00001 -0.00010 -0.00009 -0.33352 D22 -2.41278 -0.00000 0.00001 -0.00008 -0.00008 -2.41285 D23 -1.31344 -0.00000 0.00000 -0.00004 -0.00004 -1.31348 D24 2.85453 -0.00000 0.00000 -0.00005 -0.00005 2.85448 D25 0.77519 -0.00000 0.00000 -0.00004 -0.00004 0.77515 D26 0.00910 -0.00000 0.00000 -0.00001 -0.00001 0.00909 D27 -3.08016 -0.00000 0.00001 -0.00004 -0.00003 -3.08019 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14030 -0.00000 -0.00000 -0.00002 -0.00002 -3.14032 D30 1.14864 -0.00000 -0.00002 -0.00005 -0.00006 1.14858 D31 -0.97063 0.00000 -0.00002 -0.00002 -0.00004 -0.97067 D32 -3.01486 -0.00000 -0.00001 -0.00008 -0.00009 -3.01495 D33 -3.04473 -0.00000 -0.00001 -0.00004 -0.00005 -3.04478 D34 1.11918 0.00000 -0.00002 -0.00001 -0.00003 1.11915 D35 -0.92505 -0.00000 -0.00001 -0.00007 -0.00008 -0.92513 D36 -0.95395 -0.00000 -0.00002 -0.00004 -0.00005 -0.95400 D37 -3.07322 0.00000 -0.00002 -0.00001 -0.00003 -3.07325 D38 1.16573 -0.00000 -0.00001 -0.00007 -0.00008 1.16566 D39 -0.04162 0.00000 0.00001 -0.00007 -0.00006 -0.04168 D40 -3.12747 0.00000 0.00001 -0.00009 -0.00008 -3.12755 D41 2.00533 0.00000 0.00001 -0.00010 -0.00009 2.00524 D42 -1.08052 0.00000 0.00001 -0.00012 -0.00011 -1.08063 D43 -2.17935 -0.00000 0.00001 -0.00012 -0.00011 -2.17945 D44 1.01799 -0.00000 0.00001 -0.00014 -0.00013 1.01786 D45 0.10015 0.00000 -0.00001 0.00013 0.00012 0.10027 D46 -3.03422 -0.00000 -0.00001 0.00008 0.00007 -3.03415 D47 -1.94744 0.00000 -0.00002 0.00017 0.00016 -1.94728 D48 1.20138 0.00000 -0.00001 0.00012 0.00011 1.20148 D49 2.23801 0.00000 -0.00002 0.00017 0.00015 2.23816 D50 -0.89636 0.00000 -0.00001 0.00012 0.00010 -0.89626 D51 -3.10976 -0.00000 0.00000 -0.00004 -0.00004 -3.10980 D52 -0.02708 -0.00000 0.00000 -0.00001 -0.00001 -0.02709 D53 -0.02172 -0.00000 0.00000 -0.00002 -0.00002 -0.02174 D54 3.06096 -0.00000 -0.00000 0.00001 0.00001 3.06097 D55 0.05278 0.00000 -0.00001 0.00007 0.00007 0.05284 D56 -3.12599 0.00000 -0.00001 0.00007 0.00006 -3.12593 D57 -3.03410 0.00000 -0.00000 0.00005 0.00005 -3.03405 D58 0.07032 -0.00000 -0.00001 0.00004 0.00004 0.07036 D59 3.13787 -0.00000 0.00000 -0.00003 -0.00003 3.13784 D60 -0.05399 0.00000 -0.00000 0.00000 0.00000 -0.05399 D61 0.05284 -0.00000 0.00001 -0.00006 -0.00005 0.05279 D62 -3.13902 0.00000 0.00000 -0.00003 -0.00003 -3.13905 D63 -3.10808 0.00000 -0.00000 0.00004 0.00003 -3.10804 D64 0.08512 0.00000 -0.00000 0.00004 0.00004 0.08516 D65 0.08453 -0.00000 -0.00000 0.00000 0.00000 0.08453 D66 -3.00546 -0.00000 0.00000 0.00001 0.00001 -3.00545 D67 -0.03654 0.00000 -0.00000 0.00002 0.00002 -0.03652 D68 3.05090 0.00000 -0.00000 0.00001 0.00001 3.05091 D69 3.06295 -0.00000 0.00000 -0.00005 -0.00005 3.06291 D70 -0.04063 -0.00000 0.00000 -0.00004 -0.00004 -0.04066 D71 0.08298 -0.00000 0.00001 -0.00011 -0.00010 0.08288 D72 -3.11789 -0.00000 0.00001 -0.00009 -0.00008 -3.11797 D73 -3.06574 -0.00000 0.00001 -0.00006 -0.00005 -3.06579 D74 0.01658 -0.00000 0.00001 -0.00003 -0.00003 0.01656 D75 0.00316 0.00000 -0.00001 0.00002 0.00001 0.00317 D76 3.13498 0.00000 -0.00000 0.00003 0.00003 3.13501 D77 -3.13206 -0.00000 -0.00001 -0.00002 -0.00002 -3.13208 D78 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09235 -0.00000 -0.00003 -0.00020 -0.00023 -3.09258 D80 0.05004 -0.00000 -0.00003 -0.00020 -0.00022 0.04982 D81 0.05956 -0.00000 -0.00003 -0.00022 -0.00025 0.05931 D82 -3.08123 -0.00000 -0.00003 -0.00021 -0.00024 -3.08147 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00730 -0.00000 -0.00000 -0.00002 -0.00002 0.00727 D85 0.00220 -0.00000 -0.00000 -0.00001 -0.00001 0.00219 D86 -3.13510 -0.00000 -0.00000 -0.00003 -0.00003 -3.13513 D87 3.13885 -0.00000 -0.00000 0.00000 0.00000 3.13885 D88 -0.00151 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00196 D90 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13668 0.00000 0.00000 0.00002 0.00002 3.13670 D94 -0.00364 0.00000 0.00000 0.00002 0.00002 -0.00362 D95 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13930 0.00000 0.00000 0.00001 0.00001 3.13931 D98 -0.00200 0.00000 0.00000 0.00001 0.00001 -0.00200 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000950 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-2.147574D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200653 5.357187 7.722638 2 9 0 -0.350655 7.417946 1.470891 3 9 0 2.953072 10.149399 4.813997 4 8 0 2.730422 5.925525 5.047787 5 1 0 1.785817 5.732334 4.980035 6 7 0 5.157919 6.088391 1.631365 7 7 0 4.906014 8.150169 2.525163 8 7 0 4.746068 7.199214 3.470667 9 7 0 1.883063 7.727760 8.746223 10 7 0 -0.105899 9.146934 15.942172 11 6 0 5.151426 7.433788 1.444061 12 6 0 4.894581 5.980097 2.920414 13 6 0 4.414640 7.548929 4.828083 14 6 0 2.914910 7.316985 5.135144 15 6 0 2.014542 8.094453 4.123468 16 6 0 1.193647 7.391085 3.236739 17 6 0 0.433424 8.105546 2.323541 18 6 0 0.416757 9.501087 2.307470 19 6 0 1.256529 10.198854 3.160774 20 6 0 2.045495 9.486250 4.024323 21 6 0 2.563321 7.842130 6.470955 22 6 0 2.206496 7.121707 7.593392 23 6 0 1.769151 5.504714 9.340444 24 6 0 1.643085 6.851374 9.725463 25 6 0 1.270578 7.321072 11.068260 26 6 0 1.069832 6.427841 12.128583 27 6 0 0.715737 6.893260 13.384750 28 6 0 0.558116 8.268997 13.595858 29 6 0 0.758569 9.171578 12.542433 30 6 0 1.111910 8.695810 11.291159 31 6 0 0.191969 8.753159 14.890233 32 1 0 5.339118 7.900565 0.486380 33 1 0 4.803916 5.067489 3.491383 34 1 0 1.168225 6.308338 3.199248 35 1 0 -0.299469 9.996254 1.651185 36 1 0 2.577542 8.920173 6.596095 37 1 0 1.618490 4.621676 9.947050 38 1 0 1.191366 5.359585 11.987032 39 1 0 0.562046 6.197629 14.202193 40 1 0 0.636156 10.236074 12.709695 41 1 0 1.268357 9.385529 10.469494 42 1 0 4.668604 8.597109 4.970163 43 1 0 4.999465 6.932005 5.514594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656113 5.436157 0.000000 4 O 2.785406 4.951216 4.236195 0.000000 5 H 2.799052 4.440709 4.571708 0.966536 0.000000 6 N 6.810556 5.669027 5.610907 4.194187 4.765652 7 N 6.491030 5.411119 3.612432 4.005730 4.648435 8 N 5.286914 5.479374 3.704451 2.858745 3.632219 9 N 2.601578 7.616820 4.740429 4.200536 4.263256 10 N 9.340402 14.576257 11.584408 11.709390 11.636431 11 C 7.241537 5.502169 4.854253 4.595972 5.169660 12 C 5.541355 5.628590 4.973750 3.035173 3.737357 13 C 4.252518 5.830603 2.983089 2.349532 3.199033 14 C 3.323566 4.909263 2.850817 1.406353 1.951929 15 C 4.525625 3.617732 2.362303 2.463960 2.523019 16 C 5.027334 2.346020 3.632026 2.790957 2.478145 17 C 6.310849 1.347066 4.090028 4.177344 3.810258 18 C 7.048279 2.372396 3.624345 5.064289 4.818758 19 C 6.718907 3.629352 2.369357 4.898420 4.851768 20 C 5.545337 4.066870 1.373698 3.767674 3.882358 21 C 2.805918 5.802744 2.867212 2.393054 2.697887 22 C 1.769256 6.641672 4.177240 2.861024 2.989475 23 C 1.680849 8.371613 6.592685 4.419053 4.366377 24 C 2.560231 8.510814 6.059335 4.890823 4.877674 25 C 3.989370 9.733822 7.067251 6.350181 6.313164 26 C 4.673052 10.797430 8.420200 7.290237 7.217902 27 C 6.051777 11.972991 9.437474 8.631362 8.551727 28 C 6.758053 12.188724 9.294773 9.125804 9.065005 29 C 6.313447 11.264309 8.093251 8.402070 8.370991 30 C 5.006607 10.010480 6.888863 7.019527 7.004757 31 C 8.181801 13.496518 10.540575 10.550498 10.482259 32 H 8.287470 5.794455 5.429433 5.613600 6.125366 33 H 4.976386 6.014703 5.567831 2.730933 3.430310 34 H 4.736206 2.554495 4.532862 2.450327 1.970889 35 H 8.039533 2.585111 4.539367 6.106388 5.797471 36 H 3.755797 6.090874 2.197247 3.374693 3.660710 37 H 2.414105 9.140127 7.660618 5.190298 5.092425 38 H 4.382206 10.826075 8.803315 7.130365 7.042039 39 H 6.736172 12.822178 10.462873 9.411644 9.314628 40 H 7.149961 11.628687 8.229075 9.037236 9.019592 41 H 4.964064 9.352403 5.950329 6.595769 6.614208 42 H 4.915688 6.231235 2.318845 3.301505 4.064172 43 H 3.897288 6.723946 3.876878 2.525761 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 2.187825 1.350509 0.000000 9 N 8.002089 6.929521 6.025584 0.000000 10 N 15.551902 14.357191 13.523078 7.599454 0.000000 11 C 1.358388 1.319928 2.080017 8.005636 15.516751 12 C 1.320122 2.205802 1.345764 6.787019 14.303840 13 C 3.592303 2.430305 1.440390 4.668264 12.104208 14 C 4.337857 3.386841 2.477397 3.778007 11.369514 15 C 4.485051 3.304285 2.947683 4.639140 12.053454 16 C 4.470984 3.855415 3.565282 5.562649 12.891852 17 C 5.183520 4.477354 4.553705 6.595076 13.669033 18 C 5.880666 4.693165 5.039303 6.837564 13.649311 19 C 5.869910 4.233185 4.612023 6.139715 12.896778 20 C 5.192194 3.495020 3.581922 5.041330 12.115228 21 C 5.764475 4.599172 3.765562 2.377536 9.926288 22 C 6.732340 5.833702 4.842757 1.341987 8.896675 23 C 8.441227 7.955275 6.796149 2.303911 7.769453 24 C 8.857235 8.011111 6.990849 1.335871 6.853905 25 C 10.280365 9.321390 8.355675 2.435649 5.383631 26 C 11.270282 10.483720 9.437651 3.713690 4.829003 27 C 12.590585 11.707641 10.706363 4.855406 3.506358 28 C 13.002397 11.894479 11.009218 5.056419 2.591694 29 C 12.161896 10.889917 10.103826 4.214297 3.508010 30 C 10.792611 9.567426 8.752543 2.829928 4.828922 31 C 14.406916 13.246916 12.391976 6.454463 1.162049 32 H 2.151232 2.099170 3.122430 8.955400 16.434207 33 H 2.151098 3.232170 2.132611 6.574327 13.991794 34 H 4.292353 4.221113 3.697065 5.770155 13.117284 35 H 6.712293 5.591862 6.049081 7.762028 14.317511 36 H 6.271035 4.752597 4.175226 2.554839 9.726326 37 H 9.155841 8.851129 7.639960 3.340620 7.706684 38 H 11.113259 10.541012 9.410028 4.073025 5.627614 39 H 13.385054 12.610928 11.561785 5.818418 3.488850 40 H 12.664084 11.238656 10.558103 4.853403 3.490813 41 H 10.203545 8.824458 8.115296 2.468952 5.647629 42 H 4.204839 2.496827 2.051487 4.772173 11.978445 43 H 3.976966 3.229451 2.076836 4.559454 11.819688 11 12 13 14 15 11 C 0.000000 12 C 2.087775 0.000000 13 C 3.465216 2.516104 0.000000 14 C 4.317377 3.257514 1.548313 0.000000 15 C 4.178007 3.769942 2.560186 1.561604 0.000000 16 C 4.345059 3.973394 3.596121 2.563626 1.398171 17 C 4.846058 4.977520 4.736310 3.832063 2.395786 18 C 5.237966 5.729221 5.113461 4.359680 2.798104 19 C 5.075718 5.575940 4.446986 3.866980 2.435132 20 C 4.529588 4.650700 3.164189 2.587569 1.395667 21 C 5.668748 4.637702 2.492464 1.477763 2.423948 22 C 6.825268 5.510517 3.564457 2.565730 3.608803 23 C 8.804202 7.156191 5.615943 4.720343 5.829563 24 C 9.012729 7.592104 5.670311 4.785955 5.750267 25 C 10.377808 9.017705 6.991198 6.156761 7.027214 26 C 11.481740 9.980960 8.108137 7.287186 8.231157 27 C 12.749414 11.304818 9.344962 8.548210 9.428738 28 C 13.017767 11.747727 9.605475 8.834279 9.585292 29 C 12.061964 10.948762 8.689708 7.934560 8.580014 30 C 10.718010 9.578782 7.348109 6.561135 7.249288 31 C 14.392238 13.156025 10.978524 10.229309 10.939786 32 H 1.081786 3.132145 4.452942 5.275259 4.931411 33 H 3.148279 1.080315 2.845320 3.366085 4.164451 34 H 4.495910 3.751162 3.838147 2.795705 2.181889 35 H 6.026722 6.687197 6.189095 5.445060 3.883771 36 H 5.947914 5.246270 2.895014 2.195087 2.666959 37 H 9.627587 7.870939 6.526184 5.665672 6.791991 38 H 11.451578 9.813378 8.150661 7.331466 8.366168 39 H 13.614714 12.087047 10.224599 9.433997 10.358010 40 H 12.456123 11.492500 9.144260 8.431348 8.955992 41 H 10.017283 9.040745 6.715483 5.953595 6.518874 42 H 3.744307 3.331860 1.087826 2.177471 2.830831 43 H 4.104159 2.765302 1.092663 2.153500 3.492317 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432942 1.395733 0.000000 19 C 2.809500 2.400083 1.385721 0.000000 20 C 2.394922 2.719885 2.366557 1.369668 0.000000 21 C 3.541130 4.669785 4.969355 4.268390 2.992872 22 C 4.480944 5.646508 6.066761 5.478995 4.284302 23 C 6.414422 7.601672 8.201383 7.777278 6.647566 24 C 6.526624 7.604254 7.971918 7.379037 6.293449 25 C 7.832212 8.819656 9.068237 8.414878 7.409827 26 C 8.944722 9.967877 10.311431 9.730211 8.716927 27 C 10.171447 11.131023 11.384036 10.758675 9.803542 28 C 10.415660 11.274192 11.356308 10.634995 9.762596 29 C 9.484481 10.279489 10.245969 9.450862 8.620521 30 C 8.159820 9.012598 9.046457 8.269415 7.369076 31 C 11.775505 12.585685 12.606976 11.866067 11.047216 32 H 5.000898 5.242424 5.487047 5.394632 5.087180 33 H 4.300929 5.449298 6.348670 6.246933 5.236255 34 H 1.083694 2.129965 3.399061 3.891708 3.398451 35 H 3.395627 2.136345 1.090358 2.177391 3.375017 36 H 3.941897 4.849286 4.837226 3.896349 2.686545 37 H 7.271753 8.465200 9.144178 8.791443 7.676269 38 H 8.983018 10.074613 10.556797 10.066062 9.009086 39 H 11.048277 12.031586 12.345783 11.764567 10.798364 40 H 9.906647 10.604360 10.430467 9.569125 8.830864 41 H 7.503075 8.288065 8.207144 7.353844 6.492635 42 H 4.066273 5.018265 5.097579 4.181116 2.926753 43 H 4.459106 5.692867 6.155244 5.497485 4.179834 21 22 23 24 25 21 C 0.000000 22 C 1.380652 0.000000 23 C 3.785259 2.420356 0.000000 24 C 3.524238 2.221764 1.406281 0.000000 25 C 4.803946 3.604219 2.555989 1.470538 0.000000 26 C 6.019923 4.726670 3.019095 2.506589 1.400873 27 C 7.219035 5.984511 4.403879 3.775196 2.420123 28 C 7.413994 6.329536 5.216936 4.262250 2.791938 29 C 6.472048 5.549006 4.971912 3.755135 2.420684 30 C 5.105852 4.165261 3.797414 2.476994 1.401701 31 C 8.794176 7.743633 6.621183 5.691870 4.221582 32 H 6.597242 7.805739 9.842723 10.006104 11.351873 33 H 4.647231 5.271895 6.603974 7.213657 8.658647 34 H 3.873355 4.587819 6.222637 6.565962 7.934574 35 H 6.005498 7.060645 9.142090 8.880188 9.914784 36 H 1.085375 2.089679 4.455368 3.866017 4.926006 37 H 4.831901 3.483620 1.081862 2.240816 2.943619 38 H 6.202612 4.841449 2.712808 2.746667 2.167451 39 H 8.153620 6.872727 5.057058 4.651573 3.403773 40 H 6.954625 6.192076 5.917880 4.623391 3.405002 41 H 4.477423 3.778486 4.072625 2.667573 2.149537 42 H 2.693434 3.888459 6.088439 5.900359 7.096593 43 H 2.770875 3.486842 5.206651 5.385463 6.700685 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409275 1.400737 0.000000 29 C 2.792176 2.429416 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384518 0.000000 31 C 3.715435 2.449498 1.429645 2.451178 3.715228 32 H 12.487458 13.738932 13.958945 12.959372 11.629486 33 H 9.507637 10.859344 11.418270 10.729859 9.361203 34 H 8.930677 10.212312 10.597449 9.780648 8.436956 35 H 11.152777 12.179317 12.099342 10.973551 9.829153 36 H 6.252466 7.325334 7.314287 6.223407 4.923621 37 H 2.884848 4.218156 5.266987 5.308209 4.319934 38 H 1.084425 2.128848 3.384377 3.876476 3.408951 39 H 2.147254 1.084313 2.158291 3.411421 3.875226 40 H 3.876649 3.411223 2.158881 1.084488 2.147324 41 H 3.397044 3.874985 3.394884 2.145399 1.084122 42 H 8.300594 9.451641 9.560668 8.541525 7.253606 43 H 7.709802 8.960534 9.317723 8.508314 7.182812 31 32 33 34 35 31 C 0.000000 32 H 15.319630 0.000000 33 H 12.836978 4.164469 0.000000 34 H 11.983713 5.224097 3.852700 0.000000 35 H 13.306359 6.127181 7.329638 4.260440 0.000000 36 H 8.632009 6.781926 5.425786 4.510701 5.821278 37 H 6.598423 10.681688 7.212581 6.969964 10.069063 38 H 4.576430 12.487010 9.236444 8.838881 11.425892 39 H 2.672281 14.623403 11.575497 11.020186 13.141520 40 H 2.674151 13.303454 11.360536 10.303340 11.100611 41 H 4.593630 10.882958 8.935305 7.895290 8.977396 42 H 10.884503 4.586837 3.829271 4.541724 6.136364 43 H 10.692578 5.131900 2.758268 4.519755 7.238387 36 37 38 39 40 36 H 0.000000 37 H 5.534054 0.000000 38 H 6.607683 2.210989 0.000000 39 H 8.326295 4.658964 2.450571 0.000000 40 H 6.548029 6.333929 4.960912 4.306051 0.000000 41 H 4.115062 4.805189 4.303147 4.959296 2.478227 42 H 2.668439 7.062341 8.474030 10.385167 8.879594 43 H 3.314841 6.034507 7.672456 9.782861 9.040178 41 42 43 41 H 0.000000 42 H 6.513518 0.000000 43 H 6.670231 1.782819 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167290 0.0585107 0.0553891 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 2805.6526876948 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000119 -0.000061 0.000015 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 231. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303627 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0070 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 -0.000000560 0.000000903 -0.000003714 2 9 -0.000002620 -0.000000242 0.000000728 3 9 -0.000002295 0.000000050 -0.000001347 4 8 0.000002501 0.000003181 -0.000000054 5 1 -0.000003427 -0.000000622 0.000002152 6 7 -0.000003108 -0.000000638 -0.000000566 7 7 -0.000002876 0.000001918 0.000001553 8 7 -0.000000611 0.000002286 -0.000001962 9 7 -0.000001531 0.000000939 0.000005503 10 7 0.000002729 0.000000284 -0.000001042 11 6 -0.000000563 -0.000004919 0.000002028 12 6 0.000000227 -0.000000348 -0.000001575 13 6 0.000003632 0.000001423 -0.000001660 14 6 -0.000006517 -0.000005878 -0.000000474 15 6 -0.000001100 0.000004149 -0.000003620 16 6 -0.000001645 -0.000003431 0.000000823 17 6 0.000001178 0.000002287 0.000002923 18 6 -0.000002913 -0.000001186 -0.000000873 19 6 -0.000002600 -0.000002852 -0.000002049 20 6 0.000002575 -0.000001049 0.000002976 21 6 0.000001783 0.000001169 0.000002561 22 6 0.000003143 -0.000003322 -0.000003467 23 6 0.000001396 -0.000001857 0.000003706 24 6 0.000001367 0.000003429 -0.000004404 25 6 0.000001443 -0.000000326 -0.000000204 26 6 0.000000480 0.000001472 0.000002883 27 6 0.000002509 -0.000000272 -0.000002044 28 6 0.000001675 0.000001258 0.000000257 29 6 0.000001911 -0.000001277 -0.000000360 30 6 0.000001104 0.000001861 0.000001053 31 6 0.000002163 0.000001649 0.000002590 32 1 -0.000001941 -0.000000451 -0.000000641 33 1 -0.000000736 -0.000001137 -0.000001793 34 1 -0.000000469 -0.000000140 -0.000000910 35 1 -0.000000398 0.000000548 0.000000412 36 1 -0.000000928 -0.000000407 0.000000184 37 1 0.000000793 0.000000627 0.000000387 38 1 0.000001436 0.000000186 0.000000221 39 1 0.000001967 0.000000526 0.000001121 40 1 0.000001525 0.000001061 0.000000438 41 1 0.000001118 0.000000193 -0.000000009 42 1 -0.000001507 0.000000175 -0.000000453 43 1 -0.000000310 -0.000001221 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006517 RMS 0.000002073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004112 RMS 0.000001088 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= -2.87D-09 DEPred=-2.15D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.12D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00063 0.00325 0.00366 0.00664 0.01138 Eigenvalues --- 0.01201 0.01488 0.01545 0.01705 0.01795 Eigenvalues --- 0.01820 0.01878 0.02036 0.02074 0.02077 Eigenvalues --- 0.02086 0.02138 0.02142 0.02152 0.02179 Eigenvalues --- 0.02182 0.02209 0.02214 0.02223 0.02256 Eigenvalues --- 0.02300 0.02336 0.02388 0.02466 0.02497 Eigenvalues --- 0.02534 0.02969 0.03716 0.04747 0.05053 Eigenvalues --- 0.05531 0.06258 0.06591 0.07233 0.07410 Eigenvalues --- 0.07747 0.08493 0.09451 0.11844 0.12837 Eigenvalues --- 0.15158 0.15668 0.15890 0.15982 0.16000 Eigenvalues --- 0.16003 0.16007 0.16012 0.16061 0.16112 Eigenvalues --- 0.16171 0.16677 0.19503 0.22003 0.22046 Eigenvalues --- 0.22407 0.23014 0.23571 0.23682 0.23810 Eigenvalues --- 0.23880 0.24050 0.24426 0.24935 0.24995 Eigenvalues --- 0.25082 0.25199 0.25422 0.25856 0.26297 Eigenvalues --- 0.27763 0.28212 0.32192 0.33256 0.34376 Eigenvalues --- 0.34741 0.34964 0.35102 0.35265 0.35323 Eigenvalues --- 0.35372 0.35444 0.35453 0.35531 0.35764 Eigenvalues --- 0.35826 0.35925 0.36457 0.38714 0.40010 Eigenvalues --- 0.40218 0.40996 0.41719 0.41861 0.42479 Eigenvalues --- 0.43273 0.44469 0.45186 0.45677 0.46277 Eigenvalues --- 0.46590 0.46709 0.46977 0.47451 0.48570 Eigenvalues --- 0.49276 0.51530 0.51635 0.52403 0.52547 Eigenvalues --- 0.54078 0.54453 0.55778 0.56068 0.57554 Eigenvalues --- 0.60875 0.68322 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.91454325D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53561 -0.53561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018213 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 3.34341 -0.00000 -0.00000 0.00000 -0.00000 3.34341 R2 3.17634 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00001 0.00000 -0.00001 2.59591 R5 1.82649 0.00000 0.00000 0.00000 0.00001 1.82649 R6 2.65762 -0.00000 0.00000 -0.00000 0.00000 2.65763 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49467 -0.00000 0.00000 -0.00000 0.00000 2.49467 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53599 0.00000 0.00000 0.00000 0.00000 2.53599 R14 2.52443 -0.00000 0.00000 -0.00000 -0.00000 2.52443 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92589 0.00000 0.00001 0.00001 0.00002 2.92590 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00002 0.00000 -0.00002 2.95099 R22 2.79257 0.00000 -0.00000 0.00000 0.00000 2.79257 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63743 -0.00000 0.00000 -0.00000 -0.00000 2.63743 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63755 -0.00000 -0.00001 -0.00000 -0.00001 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R30 2.58830 0.00000 0.00000 -0.00000 0.00000 2.58830 R31 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00001 0.00000 0.00001 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77891 0.00000 -0.00001 0.00000 -0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90744 -0.00000 -0.00001 -0.00000 -0.00001 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00001 -0.00000 0.00000 2.11306 A7 2.25320 -0.00000 -0.00001 0.00000 -0.00001 2.25319 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01031 0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12136 -0.00000 0.00000 -0.00000 0.00000 2.12136 A12 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21695 -0.00000 0.00000 -0.00001 -0.00001 2.21694 A14 2.14112 0.00000 0.00000 0.00000 0.00001 2.14112 A15 1.95347 -0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87896 0.00000 0.00000 0.00000 0.00000 1.87896 A17 1.90907 -0.00000 -0.00001 0.00000 -0.00001 1.90907 A18 1.92258 -0.00000 0.00000 -0.00001 -0.00001 1.92258 A19 1.88520 0.00000 0.00000 0.00000 0.00001 1.88521 A20 1.91454 0.00000 -0.00000 0.00000 0.00000 1.91454 A21 1.83689 0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95704 -0.00000 -0.00001 -0.00000 -0.00001 1.95704 A23 1.95686 -0.00000 0.00000 -0.00001 -0.00001 1.95685 A24 1.93415 -0.00000 -0.00001 -0.00001 -0.00001 1.93414 A25 1.93530 -0.00000 -0.00002 -0.00002 -0.00004 1.93526 A26 1.84576 0.00000 0.00004 0.00003 0.00007 1.84583 A27 2.09315 -0.00000 0.00000 -0.00001 -0.00000 2.09315 A28 2.12906 0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05968 0.00000 -0.00000 0.00000 -0.00000 2.05968 A30 2.07192 -0.00000 0.00000 -0.00000 0.00000 2.07192 A31 2.13926 0.00000 -0.00000 -0.00001 -0.00001 2.13925 A32 2.07055 -0.00000 0.00000 0.00001 0.00001 2.07056 A33 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06351 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12865 0.00000 0.00000 0.00000 0.00000 2.12865 A36 2.08190 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A37 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 A38 2.14128 -0.00000 -0.00000 -0.00000 -0.00000 2.14128 A39 2.06615 0.00000 0.00001 0.00001 0.00001 2.06616 A40 2.04342 0.00000 -0.00000 0.00001 0.00000 2.04343 A41 2.08500 -0.00000 0.00001 0.00000 0.00001 2.08501 A42 2.15417 -0.00000 -0.00000 -0.00001 -0.00001 2.15416 A43 2.22805 -0.00000 0.00000 -0.00001 -0.00001 2.22804 A44 2.04212 0.00000 0.00001 0.00001 0.00001 2.04214 A45 2.01300 0.00000 -0.00001 0.00000 -0.00001 2.01299 A46 1.96801 0.00000 -0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 0.00000 2.19032 A48 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A49 1.95043 -0.00000 0.00000 -0.00000 -0.00000 1.95043 A50 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A51 2.23397 0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 -0.00000 0.00000 0.00000 1.99482 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18778 -0.00000 0.00001 -0.00000 0.00000 2.18778 A55 2.12209 0.00000 -0.00000 0.00000 -0.00000 2.12209 A56 2.07961 0.00000 0.00000 -0.00000 0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08148 A58 2.10439 0.00000 -0.00000 0.00000 0.00000 2.10439 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.09923 0.00000 -0.00000 0.00000 0.00000 2.09923 A63 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A64 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 0.00000 2.07957 A72 2.09807 0.00000 -0.00000 0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14131 -0.00000 0.00001 0.00000 0.00001 3.14131 D1 -0.00615 -0.00000 0.00001 -0.00002 -0.00001 -0.00616 D2 3.08076 -0.00000 0.00002 -0.00002 0.00000 3.08076 D3 0.00165 0.00000 -0.00001 0.00001 0.00001 0.00166 D4 3.13747 0.00000 0.00001 -0.00001 0.00000 3.13747 D5 -2.86414 -0.00000 -0.00003 -0.00014 -0.00017 -2.86430 D6 -0.75988 -0.00000 -0.00004 -0.00015 -0.00019 -0.76007 D7 1.31350 0.00000 0.00000 -0.00012 -0.00011 1.31339 D8 0.00214 -0.00000 0.00001 -0.00001 -0.00000 0.00214 D9 3.13612 -0.00000 -0.00000 0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 -0.00001 0.00001 0.00000 -0.00503 D11 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13804 D12 -0.00465 -0.00000 0.00000 -0.00000 0.00000 -0.00465 D13 -3.10797 -0.00000 0.00002 -0.00000 0.00002 -3.10795 D14 0.00154 0.00000 -0.00001 0.00001 0.00000 0.00154 D15 -3.13259 -0.00000 0.00000 -0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10578 -0.00000 -0.00002 -0.00000 -0.00002 3.10575 D19 -0.03723 -0.00000 -0.00002 0.00000 -0.00001 -0.03724 D20 1.78170 -0.00000 -0.00004 -0.00004 -0.00008 1.78162 D21 -0.33352 0.00000 -0.00005 -0.00003 -0.00008 -0.33359 D22 -2.41285 -0.00000 -0.00004 -0.00004 -0.00008 -2.41293 D23 -1.31348 -0.00000 -0.00002 -0.00004 -0.00006 -1.31354 D24 2.85448 0.00000 -0.00003 -0.00003 -0.00006 2.85443 D25 0.77515 -0.00000 -0.00002 -0.00004 -0.00006 0.77509 D26 0.00909 0.00000 -0.00001 0.00002 0.00001 0.00910 D27 -3.08019 0.00000 -0.00002 0.00001 -0.00000 -3.08020 D28 -0.00794 0.00000 -0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14032 -0.00000 -0.00001 0.00000 -0.00001 -3.14032 D30 1.14858 0.00000 -0.00003 0.00008 0.00005 1.14863 D31 -0.97067 0.00000 -0.00002 0.00009 0.00007 -0.97060 D32 -3.01495 -0.00000 -0.00005 0.00007 0.00002 -3.01493 D33 -3.04478 0.00000 -0.00003 0.00008 0.00005 -3.04473 D34 1.11915 0.00000 -0.00002 0.00009 0.00007 1.11922 D35 -0.92513 -0.00000 -0.00004 0.00006 0.00002 -0.92511 D36 -0.95400 0.00000 -0.00003 0.00008 0.00005 -0.95395 D37 -3.07325 0.00000 -0.00001 0.00009 0.00007 -3.07318 D38 1.16566 -0.00000 -0.00004 0.00006 0.00002 1.16568 D39 -0.04168 -0.00000 -0.00003 -0.00003 -0.00006 -0.04175 D40 -3.12755 -0.00000 -0.00005 -0.00001 -0.00006 -3.12761 D41 2.00524 0.00000 -0.00005 -0.00003 -0.00008 2.00516 D42 -1.08063 0.00000 -0.00006 -0.00001 -0.00007 -1.08070 D43 -2.17945 -0.00000 -0.00006 -0.00004 -0.00010 -2.17955 D44 1.01786 -0.00000 -0.00007 -0.00002 -0.00009 1.01777 D45 0.10027 -0.00000 0.00006 0.00008 0.00015 0.10042 D46 -3.03415 -0.00000 0.00004 0.00006 0.00010 -3.03405 D47 -1.94728 -0.00000 0.00008 0.00010 0.00018 -1.94710 D48 1.20148 -0.00000 0.00006 0.00008 0.00013 1.20162 D49 2.23816 0.00000 0.00008 0.00010 0.00018 2.23834 D50 -0.89626 0.00000 0.00006 0.00008 0.00013 -0.89612 D51 -3.10980 0.00000 -0.00002 0.00001 -0.00001 -3.10981 D52 -0.02709 -0.00000 -0.00001 0.00000 -0.00000 -0.02709 D53 -0.02174 -0.00000 -0.00001 -0.00001 -0.00002 -0.02176 D54 3.06097 -0.00000 0.00000 -0.00002 -0.00001 3.06096 D55 0.05284 -0.00000 0.00004 -0.00004 -0.00001 0.05284 D56 -3.12593 -0.00000 0.00003 -0.00002 0.00001 -3.12592 D57 -3.03405 -0.00000 0.00003 -0.00003 -0.00000 -3.03405 D58 0.07036 -0.00000 0.00002 0.00000 0.00002 0.07038 D59 3.13784 0.00000 -0.00002 0.00001 -0.00000 3.13784 D60 -0.05399 0.00000 0.00000 0.00001 0.00001 -0.05398 D61 0.05279 0.00000 -0.00003 0.00002 -0.00001 0.05278 D62 -3.13905 0.00000 -0.00001 0.00002 0.00000 -3.13904 D63 -3.10804 -0.00000 0.00002 -0.00001 0.00001 -3.10804 D64 0.08516 -0.00000 0.00002 -0.00003 -0.00001 0.08515 D65 0.08453 -0.00000 0.00000 -0.00001 -0.00001 0.08453 D66 -3.00545 -0.00000 0.00000 -0.00003 -0.00002 -3.00547 D67 -0.03652 0.00000 0.00001 -0.00000 0.00001 -0.03651 D68 3.05091 0.00000 0.00001 0.00002 0.00003 3.05093 D69 3.06291 0.00000 -0.00002 0.00003 0.00001 3.06291 D70 -0.04066 0.00000 -0.00002 0.00000 -0.00002 -0.04068 D71 0.08288 -0.00000 -0.00005 -0.00003 -0.00008 0.08279 D72 -3.11797 -0.00000 -0.00004 -0.00003 -0.00007 -3.11804 D73 -3.06579 -0.00000 -0.00003 -0.00001 -0.00004 -3.06582 D74 0.01656 -0.00000 -0.00001 -0.00001 -0.00002 0.01653 D75 0.00317 -0.00000 0.00001 -0.00001 -0.00000 0.00317 D76 3.13501 -0.00000 0.00002 -0.00001 0.00000 3.13501 D77 -3.13208 0.00000 -0.00001 0.00002 0.00000 -3.13208 D78 -0.00024 0.00000 -0.00000 0.00001 0.00001 -0.00023 D79 -3.09258 -0.00000 -0.00012 0.00007 -0.00006 -3.09264 D80 0.04982 -0.00000 -0.00012 0.00006 -0.00006 0.04976 D81 0.05931 -0.00000 -0.00013 0.00007 -0.00006 0.05925 D82 -3.08147 -0.00000 -0.00013 0.00007 -0.00006 -3.08154 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00727 0.00000 -0.00001 0.00001 -0.00001 0.00726 D85 0.00219 -0.00000 -0.00000 0.00000 -0.00000 0.00219 D86 -3.13513 -0.00000 -0.00002 0.00001 -0.00001 -3.13514 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D93 3.13670 0.00000 0.00001 -0.00001 0.00001 3.13671 D94 -0.00362 0.00000 0.00001 -0.00000 0.00001 -0.00362 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 -0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D106 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000877 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-1.063877D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.357195 7.722650 2 9 0 -0.350339 7.417933 1.470427 3 9 0 2.952854 10.149422 4.814031 4 8 0 2.730191 5.925541 5.047776 5 1 0 1.785572 5.732374 4.980096 6 7 0 5.157973 6.088437 1.631506 7 7 0 4.905971 8.150198 2.525323 8 7 0 4.746003 7.199224 3.470803 9 7 0 1.882942 7.727762 8.746238 10 7 0 -0.105657 9.146906 15.942287 11 6 0 5.151455 7.433837 1.444224 12 6 0 4.894575 5.980119 2.920541 13 6 0 4.414475 7.548901 4.828204 14 6 0 2.914703 7.316999 5.135135 15 6 0 2.014470 8.094461 4.123348 16 6 0 1.193720 7.391086 3.236492 17 6 0 0.433599 8.105542 2.323202 18 6 0 0.416896 9.501079 2.307144 19 6 0 1.256535 10.198847 3.160575 20 6 0 2.045411 9.486259 4.024221 21 6 0 2.563075 7.842149 6.470935 22 6 0 2.206352 7.121714 7.593395 23 6 0 1.769186 5.504712 9.340479 24 6 0 1.643066 6.851371 9.725495 25 6 0 1.270613 7.321063 11.068307 26 6 0 1.069907 6.427827 12.128634 27 6 0 0.715865 6.893240 13.384817 28 6 0 0.558255 8.268976 13.595940 29 6 0 0.758664 9.171560 12.542512 30 6 0 1.111955 8.695800 11.291220 31 6 0 0.192161 8.753134 14.890334 32 1 0 5.339185 7.900631 0.486559 33 1 0 4.803903 5.067497 3.491487 34 1 0 1.168342 6.308339 3.198988 35 1 0 -0.299239 9.996243 1.650758 36 1 0 2.577213 8.920194 6.596064 37 1 0 1.618602 4.621670 9.947100 38 1 0 1.191427 5.359571 11.987069 39 1 0 0.562207 6.197605 14.202264 40 1 0 0.636258 10.236056 12.709785 41 1 0 1.268368 9.385524 10.469552 42 1 0 4.668460 8.597070 4.970345 43 1 0 4.999227 6.931929 5.514734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060046 0.000000 3 F 5.656092 5.436158 0.000000 4 O 2.785395 4.951195 4.236200 0.000000 5 H 2.799038 4.440834 4.571700 0.966539 0.000000 6 N 6.810491 5.668775 5.610937 4.194230 4.765807 7 N 6.490923 5.410898 3.612444 4.005732 4.648513 8 N 5.286807 5.479237 3.704499 2.858778 3.632322 9 N 2.601581 7.617150 4.740401 4.200530 4.263201 10 N 9.340406 14.576830 11.584369 11.709380 11.636383 11 C 7.241450 5.501879 4.854261 4.595984 5.169771 12 C 5.541278 5.628434 4.973799 3.035238 3.737518 13 C 4.252366 5.830547 2.983161 2.349537 3.199058 14 C 3.323553 4.909254 2.850822 1.406355 1.951925 15 C 4.525731 3.617734 2.362303 2.463948 2.523067 16 C 5.027538 2.346023 3.632025 2.790935 2.478260 17 C 6.311081 1.347068 4.090027 4.177325 3.810360 18 C 7.048481 2.372392 3.624351 5.064274 4.818826 19 C 6.719031 3.629343 2.369358 4.898402 4.851795 20 C 5.545415 4.066873 1.373695 3.767666 3.882379 21 C 2.805917 5.802846 2.867188 2.393051 2.697825 22 C 1.769256 6.641924 4.177217 2.861016 2.989424 23 C 1.680849 8.372009 6.592658 4.419041 4.366354 24 C 2.560234 8.511217 6.059304 4.890814 4.877631 25 C 3.989371 9.734279 7.067214 6.350169 6.313116 26 C 4.673053 10.797907 8.420165 7.290225 7.217855 27 C 6.051778 11.973504 9.437437 8.631350 8.551680 28 C 6.758055 12.189253 9.294735 9.125793 9.064956 29 C 6.313449 11.264820 8.093213 8.402060 8.370942 30 C 5.006608 10.010955 6.888824 7.019516 7.004709 31 C 8.181805 13.497073 10.540537 10.550489 10.482212 32 H 8.287386 5.794108 5.429425 5.613603 6.125470 33 H 4.976327 6.014603 5.567897 2.731036 3.430501 34 H 4.736428 2.554509 4.532854 2.450291 1.971054 35 H 8.039767 2.585114 4.539369 6.106374 5.797543 36 H 3.755794 6.090937 2.197214 3.374692 3.660635 37 H 2.414105 9.140559 7.660592 5.190287 5.092414 38 H 4.382204 10.826526 8.803282 7.130350 7.041993 39 H 6.736173 12.822699 10.462837 9.411632 9.314582 40 H 7.149963 11.629203 8.229037 9.037227 9.019544 41 H 4.964067 9.352854 5.950290 6.595761 6.614162 42 H 4.915514 6.231223 2.318952 3.301507 4.064187 43 H 3.897046 6.723874 3.876969 2.525746 3.471649 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 2.187825 1.350508 0.000000 9 N 8.002039 6.929425 6.025503 0.000000 10 N 15.551800 14.357046 13.522943 7.599449 0.000000 11 C 1.358388 1.319928 2.080013 8.005559 15.516625 12 C 1.320122 2.205803 1.345763 6.786968 14.303731 13 C 3.592300 2.430305 1.440389 4.668152 12.104052 14 C 4.337861 3.386810 2.477404 3.778005 11.369506 15 C 4.484977 3.304175 2.947632 4.639276 12.053626 16 C 4.470814 3.855233 3.565168 5.562884 12.892188 17 C 5.183326 4.477160 4.553594 6.595354 13.669481 18 C 5.880512 4.693004 5.039226 6.837826 13.649748 19 C 5.869816 4.233072 4.611980 6.139892 12.897066 20 C 5.192141 3.494934 3.581899 5.041443 12.115385 21 C 5.764466 4.599120 3.765544 2.377534 9.926280 22 C 6.732299 5.833615 4.842685 1.341989 8.896673 23 C 8.441143 7.955148 6.796022 2.303913 7.769458 24 C 8.857161 8.010991 6.990737 1.335869 6.853905 25 C 10.280280 9.321259 8.355552 2.435643 5.383633 26 C 11.270189 10.483584 9.437520 3.713685 4.829005 27 C 12.590487 11.707499 10.706228 4.855401 3.506360 28 C 13.002301 11.894339 11.009087 5.056414 2.591695 29 C 12.161809 10.889784 10.103706 4.214291 3.508010 30 C 10.792529 9.567298 8.752426 2.829921 4.828923 31 C 14.406819 13.246775 12.391844 6.454459 1.162049 32 H 2.151230 2.099171 3.122427 8.955322 16.434081 33 H 2.151097 3.232172 2.132614 6.574300 13.991704 34 H 4.292146 4.220917 3.696920 5.770389 13.117629 35 H 6.712114 5.591687 6.048995 7.762330 14.318054 36 H 6.271045 4.752572 4.175242 2.554829 9.726308 37 H 9.155745 8.850993 7.639820 3.340621 7.706692 38 H 11.113164 10.540876 9.409895 4.073022 5.627618 39 H 13.384952 12.610783 11.561645 5.818414 3.488854 40 H 12.664001 11.238528 10.557990 4.853398 3.490810 41 H 10.203473 8.824339 8.115192 2.468945 5.647629 42 H 4.204843 2.496846 2.051490 4.772020 11.978231 43 H 3.976951 3.229466 2.076831 4.559298 11.819468 11 12 13 14 15 11 C 0.000000 12 C 2.087773 0.000000 13 C 3.465212 2.516098 0.000000 14 C 4.317352 3.257540 1.548322 0.000000 15 C 4.177895 3.769906 2.560173 1.561595 0.000000 16 C 4.344849 3.973284 3.596070 2.563614 1.398170 17 C 4.845818 4.977403 4.736270 3.832054 2.395788 18 C 5.237764 5.729138 5.113451 4.359676 2.798109 19 C 5.075583 5.575896 4.446997 3.866970 2.435126 20 C 4.529496 4.650685 3.164208 2.587564 1.395667 21 C 5.668708 4.637709 2.492437 1.477764 2.424004 22 C 6.825200 5.510476 3.564348 2.565724 3.608917 23 C 8.804097 7.156094 5.615773 4.720331 5.829702 24 C 9.012631 7.592022 5.670161 4.785946 5.750415 25 C 10.377699 9.017612 6.991042 6.156751 7.027370 26 C 11.481625 9.980857 8.107973 7.287176 8.231310 27 C 12.749293 11.304711 9.344798 8.548200 9.428898 28 C 13.017647 11.747625 9.605319 8.834270 9.585459 29 C 12.061852 10.948670 8.689564 7.934553 8.580181 30 C 10.717903 9.578695 7.347966 6.561126 7.249450 31 C 14.392117 13.155921 10.978369 10.229303 10.939957 32 H 1.081786 3.132142 4.452941 5.275225 4.931281 33 H 3.148277 1.080315 2.845318 3.366142 4.164456 34 H 4.495680 3.751010 3.838062 2.795682 2.181881 35 H 6.026495 6.687100 6.189083 5.445058 3.883777 36 H 5.947893 5.246302 2.895049 2.195097 2.666991 37 H 9.627473 7.870827 6.526001 5.665659 6.792134 38 H 11.451462 9.813273 8.150494 7.331453 8.366309 39 H 13.614589 12.086934 10.224430 9.433987 10.358169 40 H 12.456015 11.492413 9.144127 8.431342 8.956160 41 H 10.017185 9.040671 6.715355 5.953589 6.519035 42 H 3.744319 3.331855 1.087828 2.177475 2.830845 43 H 4.104161 2.765273 1.092663 2.153512 3.492308 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432943 1.395729 0.000000 19 C 2.809490 2.400071 1.385720 0.000000 20 C 2.394921 2.719886 2.366566 1.369668 0.000000 21 C 3.541216 4.669874 4.969435 4.268437 2.992906 22 C 4.481137 5.646724 6.066957 5.479123 4.284387 23 C 6.414689 7.601992 8.201673 7.777463 6.647678 24 C 6.526896 7.604584 7.972225 7.379240 6.293572 25 C 7.832506 8.820026 9.068587 8.415109 7.409962 26 C 8.945020 9.968255 10.311787 9.730442 8.717059 27 C 10.171760 11.131427 11.384421 10.758926 9.803683 28 C 10.415982 11.274611 11.356715 10.635264 9.762746 29 C 9.484797 10.279900 10.246371 9.451133 8.620674 30 C 8.160123 9.012985 9.046833 8.269670 7.369222 31 C 11.775837 12.586122 12.607402 11.866348 11.047372 32 H 5.000665 5.242139 5.486793 5.394459 5.087064 33 H 4.300873 5.449235 6.348634 6.246926 5.236272 34 H 1.083693 2.129973 3.399065 3.891697 3.398446 35 H 3.395633 2.136348 1.090358 2.177391 3.375025 36 H 3.941948 4.849339 4.837275 3.896374 2.686563 37 H 7.272033 8.465543 9.144488 8.791639 7.676385 38 H 8.983299 10.074968 10.557127 10.066272 9.009206 39 H 11.048591 12.031993 12.346170 11.764817 10.798504 40 H 9.906962 10.604775 10.430879 9.569406 8.831021 41 H 7.503367 8.288438 8.207512 7.354099 6.492783 42 H 4.066259 5.018268 5.097614 4.181171 2.926807 43 H 4.459047 5.692820 6.155235 5.497505 4.179864 21 22 23 24 25 21 C 0.000000 22 C 1.380649 0.000000 23 C 3.785255 2.420355 0.000000 24 C 3.524234 2.221763 1.406284 0.000000 25 C 4.803938 3.604215 2.555992 1.470536 0.000000 26 C 6.019918 4.726667 3.019096 2.506586 1.400873 27 C 7.219029 5.984507 4.403881 3.775194 2.420123 28 C 7.413986 6.329533 5.216939 4.262248 2.791938 29 C 6.472038 5.549002 4.971915 3.755133 2.420684 30 C 5.105841 4.165257 3.797418 2.476992 1.401700 31 C 8.794169 7.743631 6.621189 5.691870 4.221584 32 H 6.597194 7.805669 9.842623 10.006008 11.351765 33 H 4.647269 5.271880 6.603891 7.213595 8.658574 34 H 3.873433 4.588012 6.222921 6.566242 7.934875 35 H 6.005587 7.060867 9.142432 8.880549 9.915204 36 H 1.085375 2.089674 4.455361 3.866006 4.925990 37 H 4.831898 3.483619 1.081862 2.240820 2.943624 38 H 6.202608 4.841446 2.712804 2.746663 2.167451 39 H 8.153615 6.872724 5.057059 4.651572 3.403774 40 H 6.954615 6.192073 5.917885 4.623391 3.405002 41 H 4.477411 3.778483 4.072632 2.667574 2.149537 42 H 2.693385 3.888321 6.088230 5.900164 7.096386 43 H 2.770858 3.486688 5.206385 5.385241 6.700460 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409274 1.400737 0.000000 29 C 2.792174 2.429414 1.401618 0.000000 30 C 2.418001 2.790925 2.408422 1.384519 0.000000 31 C 3.715438 2.449500 1.429647 2.451179 3.715230 32 H 12.487346 13.738813 13.958827 12.959260 11.629379 33 H 9.507551 10.859253 11.418185 10.729787 9.361137 34 H 8.930987 10.212637 10.597778 9.780966 8.437260 35 H 11.153208 12.179788 12.099840 10.974040 9.829605 36 H 6.252455 7.325321 7.314269 6.223386 4.923598 37 H 2.884850 4.218159 5.266992 5.308216 4.319940 38 H 1.084425 2.128849 3.384377 3.876475 3.408951 39 H 2.147255 1.084314 2.158291 3.411419 3.875226 40 H 3.876648 3.411221 2.158880 1.084489 2.147325 41 H 3.397044 3.874985 3.394885 2.145400 1.084123 42 H 8.300379 9.451422 9.560456 8.541326 7.253409 43 H 7.709562 8.960295 9.317500 8.508112 7.182612 31 32 33 34 35 31 C 0.000000 32 H 15.319509 0.000000 33 H 12.836892 4.164466 0.000000 34 H 11.984052 5.223850 3.852603 0.000000 35 H 13.306885 6.126889 7.329590 4.260451 0.000000 36 H 8.631992 6.781892 5.425848 4.510746 5.821333 37 H 6.598431 10.681581 7.212478 6.970265 10.069432 38 H 4.576434 12.486898 9.236352 8.839177 11.426292 39 H 2.672284 14.623282 11.575399 11.020514 13.141995 40 H 2.674149 13.303345 11.360470 10.303656 11.101115 41 H 4.593632 10.882859 8.935253 7.895579 8.977834 42 H 10.884291 4.586855 3.829262 4.541676 6.136398 43 H 10.692359 5.131910 2.758222 4.519649 7.238375 36 37 38 39 40 36 H 0.000000 37 H 5.534048 0.000000 38 H 6.607675 2.210984 0.000000 39 H 8.326284 4.658965 2.450573 0.000000 40 H 6.548006 6.333937 4.960911 4.306049 0.000000 41 H 4.115035 4.805198 4.303147 4.959297 2.478228 42 H 2.668461 7.062119 8.473817 10.384944 8.879407 43 H 3.314909 6.034218 7.672207 9.782615 9.039995 41 42 43 41 H 0.000000 42 H 6.513338 0.000000 43 H 6.670057 1.782823 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167400 0.0585097 0.0553883 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 2805.6521702964 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000003 0.000010 -0.000024 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3363 2696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2842 1373. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0070 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 -0.000000194 0.000000592 -0.000002474 2 9 -0.000002519 -0.000000360 0.000001371 3 9 -0.000000686 0.000000763 -0.000000940 4 8 0.000000091 0.000002337 -0.000000133 5 1 -0.000001130 -0.000000571 0.000001083 6 7 -0.000002771 -0.000000079 0.000000831 7 7 -0.000002509 0.000000733 0.000000969 8 7 -0.000000411 0.000001571 -0.000000092 9 7 -0.000001093 0.000000159 0.000004125 10 7 0.000002088 0.000000771 0.000000236 11 6 -0.000000114 -0.000003920 -0.000000276 12 6 -0.000000863 -0.000001251 -0.000002927 13 6 0.000003066 0.000001765 -0.000002934 14 6 -0.000002011 -0.000005987 0.000000645 15 6 -0.000002792 0.000006062 -0.000004702 16 6 -0.000001361 -0.000002935 0.000001188 17 6 0.000000469 -0.000000501 0.000001732 18 6 -0.000002146 0.000000999 -0.000000655 19 6 -0.000001176 -0.000001989 -0.000001308 20 6 -0.000000859 -0.000002776 0.000002877 21 6 0.000000493 0.000001414 0.000003723 22 6 0.000002042 -0.000001892 -0.000004212 23 6 0.000000621 -0.000000728 0.000004223 24 6 0.000001737 0.000001807 -0.000005017 25 6 0.000001051 -0.000001125 0.000001082 26 6 0.000000698 0.000001017 0.000002784 27 6 0.000002301 -0.000001363 -0.000001335 28 6 0.000001039 0.000002002 0.000001536 29 6 0.000002003 -0.000000361 -0.000001078 30 6 0.000000842 0.000002691 0.000001557 31 6 0.000003447 0.000000518 0.000000055 32 1 -0.000002004 -0.000000300 -0.000000394 33 1 -0.000000700 -0.000000687 -0.000001331 34 1 -0.000000281 0.000000088 -0.000000477 35 1 -0.000000288 0.000000028 0.000000499 36 1 -0.000000242 -0.000000722 -0.000000500 37 1 0.000000954 0.000000774 0.000000370 38 1 0.000001399 0.000000678 0.000000512 39 1 0.000001994 0.000000736 0.000000731 40 1 0.000001641 0.000000762 0.000000280 41 1 0.000001105 0.000000012 0.000000181 42 1 -0.000001679 -0.000000354 -0.000000807 43 1 -0.000001254 -0.000000380 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003437 RMS 0.000000815 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.44D-09 DEPred=-1.06D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.84D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00061 0.00246 0.00415 0.00639 0.01149 Eigenvalues --- 0.01207 0.01494 0.01550 0.01700 0.01795 Eigenvalues --- 0.01820 0.01882 0.02035 0.02075 0.02076 Eigenvalues --- 0.02107 0.02138 0.02143 0.02149 0.02179 Eigenvalues --- 0.02182 0.02209 0.02214 0.02224 0.02234 Eigenvalues --- 0.02307 0.02348 0.02398 0.02485 0.02496 Eigenvalues --- 0.02549 0.03054 0.03700 0.04753 0.05045 Eigenvalues --- 0.05513 0.06246 0.06629 0.07183 0.07342 Eigenvalues --- 0.07712 0.08493 0.09500 0.11526 0.12696 Eigenvalues --- 0.14788 0.15722 0.15902 0.15961 0.15989 Eigenvalues --- 0.16003 0.16007 0.16014 0.16021 0.16072 Eigenvalues --- 0.16240 0.16594 0.19447 0.21965 0.22075 Eigenvalues --- 0.22401 0.23003 0.23362 0.23643 0.23797 Eigenvalues --- 0.23871 0.23993 0.24360 0.24933 0.24975 Eigenvalues --- 0.25099 0.25218 0.25438 0.25866 0.26677 Eigenvalues --- 0.27758 0.28217 0.32246 0.32942 0.34378 Eigenvalues --- 0.34657 0.34887 0.34974 0.35243 0.35325 Eigenvalues --- 0.35369 0.35391 0.35447 0.35530 0.35783 Eigenvalues --- 0.35847 0.35901 0.36496 0.38356 0.40193 Eigenvalues --- 0.40297 0.40886 0.41476 0.41859 0.42480 Eigenvalues --- 0.43263 0.44439 0.45372 0.45670 0.46566 Eigenvalues --- 0.46698 0.46730 0.47199 0.47453 0.48930 Eigenvalues --- 0.49318 0.51145 0.51725 0.52379 0.52848 Eigenvalues --- 0.53867 0.54467 0.55521 0.57047 0.57518 Eigenvalues --- 0.60867 0.66252 1.27112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.73000946D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.07593501D-04 Quartic linear search produced a step of 0.27540. Iteration 1 RMS(Cart)= 0.00013901 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00001 0.00001 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 -0.00000 -0.00000 -0.00000 2.59590 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65763 -0.00000 0.00000 -0.00001 -0.00001 2.65762 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49467 -0.00000 0.00000 -0.00000 -0.00000 2.49467 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54312 0.00000 -0.00000 0.00000 0.00000 2.54313 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53599 0.00000 0.00000 0.00000 0.00001 2.53600 R14 2.52443 -0.00000 -0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92590 0.00000 0.00000 0.00001 0.00001 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95099 0.00000 -0.00000 0.00001 0.00000 2.95099 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79257 R23 2.64216 -0.00000 -0.00000 0.00000 0.00000 2.64216 R24 2.63743 -0.00000 -0.00000 -0.00001 -0.00001 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 0.00000 2.64883 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 -0.00000 -0.00000 -0.00000 1.90742 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25319 0.00000 -0.00000 -0.00000 -0.00000 2.25319 A8 1.95706 -0.00000 -0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15148 -0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00001 -0.00001 2.21694 A14 2.14112 0.00000 0.00000 0.00001 0.00001 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87896 0.00000 0.00000 0.00001 0.00001 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00001 1.90906 A18 1.92258 -0.00000 -0.00000 -0.00000 -0.00001 1.92257 A19 1.88521 -0.00000 0.00000 -0.00001 -0.00000 1.88520 A20 1.91454 0.00000 0.00000 0.00001 0.00001 1.91455 A21 1.83689 0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 1.95685 -0.00000 -0.00000 0.00000 0.00000 1.95685 A24 1.93414 -0.00000 -0.00000 -0.00001 -0.00001 1.93412 A25 1.93526 -0.00000 -0.00001 -0.00001 -0.00002 1.93524 A26 1.84583 0.00000 0.00002 0.00002 0.00003 1.84586 A27 2.09315 -0.00000 -0.00000 -0.00001 -0.00001 2.09314 A28 2.12907 0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05968 0.00000 -0.00000 0.00001 0.00001 2.05968 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 A31 2.13925 0.00000 -0.00000 -0.00000 -0.00000 2.13924 A32 2.07056 0.00000 0.00000 0.00000 0.00001 2.07057 A33 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12865 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08189 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A37 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 A38 2.14128 -0.00000 -0.00000 -0.00000 -0.00000 2.14128 A39 2.06616 0.00000 0.00000 0.00001 0.00001 2.06618 A40 2.04343 0.00000 0.00000 0.00001 0.00001 2.04343 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15416 -0.00000 -0.00000 -0.00001 -0.00001 2.15415 A43 2.22804 -0.00000 -0.00000 -0.00000 -0.00001 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00001 2.04214 A45 2.01299 0.00000 -0.00000 0.00000 -0.00000 2.01299 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12354 0.00000 -0.00000 -0.00000 -0.00000 2.12353 A49 1.95043 -0.00000 -0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 -0.00000 0.00001 0.00001 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10055 0.00000 -0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12209 0.00000 -0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08148 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 -0.00000 0.00000 -0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 -0.00000 0.00000 0.00000 2.09807 A73 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D1 -0.00616 -0.00000 -0.00000 -0.00001 -0.00001 -0.00617 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00166 0.00000 0.00000 0.00001 0.00001 0.00168 D4 3.13747 0.00000 0.00000 0.00002 0.00002 3.13749 D5 -2.86430 -0.00000 -0.00005 -0.00006 -0.00011 -2.86441 D6 -0.76007 -0.00000 -0.00005 -0.00007 -0.00013 -0.76020 D7 1.31339 0.00000 -0.00003 -0.00005 -0.00008 1.31330 D8 0.00214 -0.00000 -0.00000 0.00000 0.00000 0.00214 D9 3.13612 0.00000 -0.00000 0.00001 0.00001 3.13613 D10 -0.00503 0.00000 0.00000 -0.00002 -0.00002 -0.00505 D11 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D12 -0.00465 -0.00000 0.00000 -0.00002 -0.00002 -0.00467 D13 -3.10795 -0.00000 0.00001 -0.00001 -0.00000 -3.10796 D14 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D15 -3.13259 -0.00000 0.00000 0.00001 0.00001 -3.13258 D16 0.00642 0.00000 -0.00000 0.00003 0.00002 0.00645 D17 -3.13657 0.00000 0.00000 0.00001 0.00001 -3.13656 D18 3.10575 -0.00000 -0.00001 0.00001 0.00000 3.10576 D19 -0.03724 -0.00000 -0.00000 -0.00001 -0.00001 -0.03725 D20 1.78162 0.00000 -0.00002 -0.00001 -0.00003 1.78159 D21 -0.33359 0.00000 -0.00002 -0.00001 -0.00003 -0.33362 D22 -2.41293 -0.00000 -0.00002 -0.00002 -0.00004 -2.41297 D23 -1.31354 0.00000 -0.00002 0.00001 -0.00001 -1.31354 D24 2.85443 0.00000 -0.00002 0.00001 -0.00001 2.85442 D25 0.77509 -0.00000 -0.00002 0.00000 -0.00002 0.77508 D26 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D27 -3.08020 0.00000 -0.00000 -0.00000 -0.00000 -3.08020 D28 -0.00794 -0.00000 -0.00000 0.00001 0.00001 -0.00794 D29 -3.14032 -0.00000 -0.00000 -0.00000 -0.00001 -3.14033 D30 1.14863 -0.00000 0.00001 -0.00008 -0.00006 1.14856 D31 -0.97060 -0.00000 0.00002 -0.00007 -0.00005 -0.97065 D32 -3.01493 -0.00000 0.00001 -0.00008 -0.00007 -3.01500 D33 -3.04473 0.00000 0.00001 -0.00007 -0.00006 -3.04479 D34 1.11922 0.00000 0.00002 -0.00006 -0.00005 1.11917 D35 -0.92511 -0.00000 0.00001 -0.00007 -0.00007 -0.92518 D36 -0.95395 0.00000 0.00002 -0.00007 -0.00006 -0.95400 D37 -3.07318 0.00000 0.00002 -0.00006 -0.00004 -3.07322 D38 1.16568 -0.00000 0.00001 -0.00007 -0.00007 1.16561 D39 -0.04175 -0.00000 -0.00002 -0.00002 -0.00003 -0.04178 D40 -3.12761 -0.00000 -0.00002 -0.00001 -0.00003 -3.12763 D41 2.00516 0.00000 -0.00002 -0.00002 -0.00005 2.00511 D42 -1.08070 0.00000 -0.00002 -0.00002 -0.00004 -1.08074 D43 -2.17955 -0.00000 -0.00003 -0.00003 -0.00006 -2.17961 D44 1.01777 -0.00000 -0.00002 -0.00002 -0.00005 1.01773 D45 0.10042 -0.00000 0.00004 0.00002 0.00006 0.10048 D46 -3.03405 -0.00000 0.00003 0.00002 0.00004 -3.03400 D47 -1.94710 -0.00000 0.00005 0.00002 0.00007 -1.94703 D48 1.20162 -0.00000 0.00004 0.00002 0.00006 1.20167 D49 2.23834 0.00000 0.00005 0.00003 0.00008 2.23842 D50 -0.89612 0.00000 0.00004 0.00003 0.00006 -0.89606 D51 -3.10981 0.00000 -0.00000 0.00001 0.00001 -3.10980 D52 -0.02709 -0.00000 -0.00000 -0.00000 -0.00000 -0.02710 D53 -0.02176 0.00000 -0.00001 0.00001 0.00000 -0.02176 D54 3.06096 -0.00000 -0.00000 -0.00001 -0.00001 3.06095 D55 0.05284 -0.00000 -0.00000 -0.00000 -0.00000 0.05283 D56 -3.12592 -0.00000 0.00000 -0.00003 -0.00003 -3.12595 D57 -3.03405 0.00000 -0.00000 0.00000 0.00000 -3.03405 D58 0.07038 -0.00000 0.00001 -0.00003 -0.00002 0.07036 D59 3.13784 0.00000 -0.00000 0.00001 0.00001 3.13785 D60 -0.05398 0.00000 0.00000 0.00002 0.00002 -0.05396 D61 0.05278 0.00000 -0.00000 0.00003 0.00002 0.05280 D62 -3.13904 0.00000 0.00000 0.00003 0.00003 -3.13901 D63 -3.10804 -0.00000 0.00000 -0.00002 -0.00002 -3.10805 D64 0.08515 -0.00000 -0.00000 -0.00002 -0.00002 0.08513 D65 0.08453 -0.00000 -0.00000 -0.00002 -0.00002 0.08450 D66 -3.00547 -0.00000 -0.00001 -0.00003 -0.00003 -3.00551 D67 -0.03651 0.00000 0.00000 0.00000 0.00001 -0.03651 D68 3.05093 0.00000 0.00001 0.00001 0.00001 3.05094 D69 3.06291 -0.00000 0.00000 -0.00001 -0.00001 3.06291 D70 -0.04068 0.00000 -0.00000 0.00002 0.00002 -0.04066 D71 0.08279 -0.00000 -0.00002 0.00000 -0.00002 0.08277 D72 -3.11804 -0.00000 -0.00002 0.00001 -0.00001 -3.11805 D73 -3.06582 -0.00000 -0.00001 0.00000 -0.00001 -3.06583 D74 0.01653 -0.00000 -0.00001 0.00001 -0.00000 0.01653 D75 0.00317 -0.00000 -0.00000 -0.00001 -0.00002 0.00315 D76 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13208 -0.00000 0.00000 -0.00002 -0.00002 -3.13210 D78 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09264 -0.00000 -0.00002 -0.00019 -0.00020 -3.09284 D80 0.04976 -0.00000 -0.00002 -0.00018 -0.00020 0.04956 D81 0.05925 -0.00000 -0.00002 -0.00020 -0.00022 0.05903 D82 -3.08154 -0.00000 -0.00002 -0.00020 -0.00021 -3.08175 D83 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00726 0.00000 -0.00000 -0.00001 -0.00002 0.00725 D85 0.00219 0.00000 -0.00000 -0.00001 -0.00001 0.00218 D86 -3.13514 0.00000 -0.00000 -0.00002 -0.00002 -3.13516 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 0.00001 0.00002 3.13672 D94 -0.00362 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 -0.00000 0.00000 0.00001 0.00001 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000648 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-6.421714D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200668 5.357220 7.722651 2 9 0 -0.350218 7.417881 1.470222 3 9 0 2.952648 10.149499 4.814049 4 8 0 2.730125 5.925600 5.047755 5 1 0 1.785503 5.732412 4.980145 6 7 0 5.158061 6.088361 1.631653 7 7 0 4.905914 8.150167 2.525326 8 7 0 4.745976 7.199249 3.470863 9 7 0 1.882891 7.727768 8.746245 10 7 0 -0.105582 9.146859 15.942335 11 6 0 5.151478 7.433747 1.444283 12 6 0 4.894617 5.980113 2.920684 13 6 0 4.414386 7.548994 4.828230 14 6 0 2.914605 7.317059 5.135122 15 6 0 2.014398 8.094500 4.123292 16 6 0 1.193738 7.391091 3.236379 17 6 0 0.433645 8.105520 2.323045 18 6 0 0.416896 9.501053 2.306974 19 6 0 1.256447 10.198847 3.160469 20 6 0 2.045286 9.486297 4.024182 21 6 0 2.562961 7.842195 6.470926 22 6 0 2.206313 7.121737 7.593393 23 6 0 1.769292 5.504711 9.340498 24 6 0 1.643091 6.851366 9.725508 25 6 0 1.270646 7.321045 11.068329 26 6 0 1.069781 6.427791 12.128611 27 6 0 0.715753 6.893194 13.384800 28 6 0 0.558312 8.268941 13.595978 29 6 0 0.758876 9.171544 12.542595 30 6 0 1.112153 8.695793 11.291296 31 6 0 0.192231 8.753092 14.890379 32 1 0 5.339217 7.900489 0.486595 33 1 0 4.803974 5.067519 3.491681 34 1 0 1.168423 6.308343 3.198866 35 1 0 -0.299194 9.996199 1.650526 36 1 0 2.577032 8.920240 6.596057 37 1 0 1.618798 4.621660 9.947127 38 1 0 1.191153 5.359524 11.987003 39 1 0 0.561969 6.197544 14.202210 40 1 0 0.636601 10.236049 12.709910 41 1 0 1.268685 9.385532 10.469664 42 1 0 4.668326 8.597180 4.970326 43 1 0 4.999130 6.932074 5.514814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060185 0.000000 3 F 5.656092 5.436161 0.000000 4 O 2.785400 4.951177 4.236209 0.000000 5 H 2.799013 4.440909 4.571704 0.966542 0.000000 6 N 6.810359 5.668759 5.611091 4.194176 4.765841 7 N 6.490848 5.410769 3.612594 4.005672 4.648510 8 N 5.286715 5.479193 3.704613 2.858745 3.632346 9 N 2.601581 7.617304 4.740393 4.200529 4.263149 10 N 9.340415 14.577080 11.584334 11.709382 11.636333 11 C 7.241349 5.501780 4.854430 4.595918 5.169782 12 C 5.541141 5.628438 4.973918 3.035198 3.737556 13 C 4.252305 5.830511 2.983205 2.349539 3.199074 14 C 3.323549 4.909250 2.850834 1.406351 1.951921 15 C 4.525791 3.617735 2.362305 2.463944 2.523102 16 C 5.027641 2.346025 3.632028 2.790919 2.478330 17 C 6.311202 1.347070 4.090028 4.177309 3.810425 18 C 7.048599 2.372388 3.624354 5.064264 4.818878 19 C 6.719108 3.629336 2.369358 4.898389 4.851820 20 C 5.545458 4.066878 1.373693 3.767661 3.882397 21 C 2.805918 5.802904 2.867185 2.393052 2.697786 22 C 1.769254 6.642046 4.177213 2.861013 2.989376 23 C 1.680853 8.372203 6.592657 4.419049 4.366324 24 C 2.560235 8.511403 6.059295 4.890815 4.877583 25 C 3.989375 9.734487 7.067198 6.350170 6.313067 26 C 4.673062 10.798052 8.420161 7.290231 7.217782 27 C 6.051787 11.973669 9.437425 8.631353 8.551608 28 C 6.758063 12.189491 9.294708 9.125795 9.064908 29 C 6.313453 11.265117 8.093172 8.402059 8.370916 30 C 5.006612 10.011248 6.888788 7.019516 7.004688 31 C 8.181814 13.497320 10.540506 10.550491 10.482164 32 H 8.287292 5.793972 5.429606 5.613531 6.125474 33 H 4.976166 6.014665 5.567997 2.731028 3.430565 34 H 4.736539 2.554516 4.532853 2.450265 1.971152 35 H 8.039910 2.585118 4.539368 6.106367 5.797603 36 H 3.755793 6.090982 2.197206 3.374692 3.660592 37 H 2.414107 9.140777 7.660591 5.190295 5.092394 38 H 4.382216 10.826603 8.803294 7.130360 7.041900 39 H 6.736183 12.822825 10.462832 9.411637 9.314498 40 H 7.149967 11.629552 8.228984 9.037225 9.019534 41 H 4.964068 9.353206 5.950239 6.595759 6.614167 42 H 4.915483 6.231153 2.318981 3.301508 4.064192 43 H 3.896935 6.723858 3.876982 2.525771 3.471666 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350507 0.000000 9 N 8.001988 6.929425 6.025466 0.000000 10 N 15.551718 14.357040 13.522884 7.599444 0.000000 11 C 1.358386 1.319929 2.080011 8.005545 15.516601 12 C 1.320121 2.205804 1.345764 6.786895 14.303624 13 C 3.592297 2.430304 1.440388 4.668112 12.103992 14 C 4.337867 3.386801 2.477409 3.778005 11.369500 15 C 4.485028 3.304158 2.947652 4.639340 12.053694 16 C 4.470806 3.855133 3.565134 5.562994 12.892333 17 C 5.183344 4.477064 4.553571 6.595491 13.669682 18 C 5.880576 4.692958 5.039234 6.837974 13.649963 19 C 5.869920 4.233096 4.612022 6.139996 12.897205 20 C 5.192257 3.494998 3.581966 5.041495 12.115437 21 C 5.764463 4.599134 3.765542 2.377534 9.926271 22 C 6.732238 5.833594 4.842638 1.341992 8.896674 23 C 8.441012 7.955087 6.795934 2.303915 7.769468 24 C 8.857070 8.010963 6.990673 1.335867 6.853909 25 C 10.280192 9.321240 8.355491 2.435640 5.383636 26 C 11.270109 10.483586 9.437486 3.713689 4.829006 27 C 12.590406 11.707502 10.706190 4.855401 3.506363 28 C 13.002218 11.894330 11.009029 5.056410 2.591695 29 C 12.161722 10.889757 10.103624 4.214281 3.508009 30 C 10.792440 9.567265 8.752341 2.829911 4.828923 31 C 14.406737 13.246768 12.391786 6.454456 1.162048 32 H 2.151228 2.099170 3.122424 8.955325 16.434085 33 H 2.151093 3.232175 2.132619 6.574198 13.991552 34 H 4.292058 4.220760 3.696834 5.770498 13.117784 35 H 6.712167 5.591625 6.048992 7.762506 14.318333 36 H 6.271088 4.752636 4.175280 2.554825 9.726289 37 H 9.155583 8.850911 7.639712 3.340624 7.706712 38 H 11.113092 10.540895 9.409887 4.073032 5.627617 39 H 13.384875 12.610798 11.561623 5.818417 3.488856 40 H 12.663913 11.238492 10.557893 4.853386 3.490807 41 H 10.203382 8.824288 8.115084 2.468928 5.647628 42 H 4.204848 2.496857 2.051494 4.772011 11.978202 43 H 3.976939 3.229470 2.076825 4.559191 11.819329 11 12 13 14 15 11 C 0.000000 12 C 2.087771 0.000000 13 C 3.465210 2.516095 0.000000 14 C 4.317349 3.257546 1.548328 0.000000 15 C 4.177912 3.769954 2.560168 1.561598 0.000000 16 C 4.344782 3.973289 3.596039 2.563609 1.398171 17 C 4.845766 4.977428 4.736240 3.832050 2.395786 18 C 5.237772 5.729192 5.113433 4.359679 2.798109 19 C 5.075661 5.575974 4.446991 3.866968 2.435117 20 C 4.529599 4.650777 3.164218 2.587567 1.395664 21 C 5.668719 4.637691 2.492427 1.477766 2.424038 22 C 6.825166 5.510399 3.564304 2.565721 3.608974 23 C 8.804008 7.155954 5.615708 4.720332 5.829778 24 C 9.012582 7.591913 5.670106 4.785944 5.750485 25 C 10.377659 9.017504 6.990987 6.156749 7.027441 26 C 11.481596 9.980766 8.107962 7.287184 8.231364 27 C 12.749266 11.304616 9.344777 8.548204 9.428952 28 C 13.017619 11.747517 9.605261 8.834267 9.585530 29 C 12.061816 10.948550 8.689468 7.934540 8.580269 30 C 10.717862 9.578575 7.347865 6.561114 7.249543 31 C 14.392091 13.155814 10.978310 10.229298 10.940027 32 H 1.081786 3.132140 4.452938 5.275219 4.931291 33 H 3.148274 1.080316 2.845321 3.366161 4.164526 34 H 4.495533 3.750952 3.838010 2.795666 2.181878 35 H 6.026485 6.687146 6.189059 5.445063 3.883779 36 H 5.947957 5.246323 2.895064 2.195102 2.667015 37 H 9.627357 7.870660 6.525926 5.665658 6.792214 38 H 11.451441 9.813201 8.150524 7.331473 8.366347 39 H 13.614569 12.086850 10.224434 9.433997 10.358213 40 H 12.455977 11.492286 9.144004 8.431324 8.956258 41 H 10.017137 9.040539 6.715213 5.953568 6.519148 42 H 3.744328 3.331858 1.087828 2.177477 2.830811 43 H 4.104157 2.765260 1.092664 2.153514 3.492305 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432945 1.395727 0.000000 19 C 2.809482 2.400063 1.385719 0.000000 20 C 2.394923 2.719890 2.366574 1.369669 0.000000 21 C 3.541265 4.669929 4.969497 4.268479 2.992927 22 C 4.481230 5.646835 6.067073 5.479203 4.284430 23 C 6.414823 7.602158 8.201840 7.777575 6.647738 24 C 6.527022 7.604743 7.972393 7.379354 6.293627 25 C 7.832640 8.820202 9.068774 8.415236 7.410019 26 C 8.945116 9.968378 10.311922 9.730533 8.717100 27 C 10.171864 11.131565 11.384571 10.759026 9.803724 28 C 10.416125 11.274806 11.356923 10.635401 9.762803 29 C 9.484975 10.280145 10.246631 9.451307 8.620746 30 C 8.160305 9.013230 9.047091 8.269845 7.369299 31 C 11.775982 12.586322 12.607616 11.866488 11.047426 32 H 5.000580 5.242063 5.486787 5.394540 5.087170 33 H 4.300926 5.449305 6.348717 6.247013 5.236365 34 H 1.083693 2.129977 3.399067 3.891689 3.398445 35 H 3.395639 2.136353 1.090357 2.177387 3.375031 36 H 3.941983 4.849382 4.837330 3.896414 2.686580 37 H 7.272177 8.465724 9.144669 8.791759 7.676449 38 H 8.983355 10.075037 10.557210 10.066330 9.009235 39 H 11.048671 12.032099 12.346289 11.764896 10.798536 40 H 9.907168 10.605061 10.431182 9.569609 8.831104 41 H 7.503587 8.288735 8.207825 7.354316 6.492880 42 H 4.066200 5.018202 5.097557 4.181129 2.926783 43 H 4.459032 5.692804 6.155222 5.497492 4.179861 21 22 23 24 25 21 C 0.000000 22 C 1.380649 0.000000 23 C 3.785259 2.420359 0.000000 24 C 3.524232 2.221764 1.406285 0.000000 25 C 4.803935 3.604216 2.555996 1.470537 0.000000 26 C 6.019928 4.726676 3.019100 2.506591 1.400874 27 C 7.219033 5.984513 4.403886 3.775198 2.420124 28 C 7.413980 6.329535 5.216948 4.262253 2.791941 29 C 6.472021 5.548998 4.971923 3.755134 2.420684 30 C 5.105824 4.165252 3.797426 2.476993 1.401701 31 C 8.794162 7.743633 6.621199 5.691875 4.221588 32 H 6.597212 7.805647 9.842546 10.005975 11.351745 33 H 4.647242 5.271782 6.603718 7.213452 8.658428 34 H 3.873476 4.588104 6.223063 6.566373 7.935015 35 H 6.005658 7.061003 9.142635 8.880754 9.915435 36 H 1.085374 2.089671 4.455361 3.866000 4.925981 37 H 4.831901 3.483622 1.081862 2.240824 2.943634 38 H 6.202630 4.841461 2.712805 2.746670 2.167451 39 H 8.153625 6.872733 5.057064 4.651577 3.403776 40 H 6.954591 6.192066 5.917895 4.623392 3.405003 41 H 4.477382 3.778472 4.072640 2.667573 2.149538 42 H 2.693392 3.888306 6.088199 5.900142 7.096364 43 H 2.770810 3.486588 5.206254 5.385115 6.700330 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409274 1.400737 0.000000 29 C 2.792172 2.429413 1.401618 0.000000 30 C 2.418000 2.790924 2.408423 1.384519 0.000000 31 C 3.715438 2.449502 1.429647 2.451179 3.715231 32 H 12.487332 13.738805 13.958823 12.959253 11.629365 33 H 9.507423 10.859118 11.418036 10.729625 9.360977 34 H 8.931089 10.212748 10.597930 9.781151 8.437447 35 H 11.153380 12.179981 12.100105 10.974367 9.829924 36 H 6.252461 7.325320 7.314254 6.223356 4.923568 37 H 2.884857 4.218169 5.267010 5.308234 4.319958 38 H 1.084425 2.128846 3.384375 3.876472 3.408950 39 H 2.147254 1.084315 2.158291 3.411418 3.875226 40 H 3.876646 3.411219 2.158878 1.084489 2.147325 41 H 3.397043 3.874984 3.394885 2.145399 1.084123 42 H 8.300410 9.451443 9.560430 8.541249 7.253327 43 H 7.709500 8.960219 9.317365 8.507919 7.182412 31 32 33 34 35 31 C 0.000000 32 H 15.319510 0.000000 33 H 12.836741 4.164462 0.000000 34 H 11.984207 5.223683 3.852612 0.000000 35 H 13.307160 6.126860 7.329670 4.260462 0.000000 36 H 8.631975 6.781967 5.425852 4.510775 5.821395 37 H 6.598451 10.681475 7.212276 6.970421 10.069655 38 H 4.576433 12.486886 9.236245 8.839238 11.426401 39 H 2.672285 14.623277 11.575275 11.020601 13.142152 40 H 2.674148 13.303341 11.360301 10.303867 11.101496 41 H 4.593632 10.882842 8.935085 7.895800 8.978216 42 H 10.884263 4.586864 3.829268 4.541604 6.136334 43 H 10.692222 5.131907 2.758209 4.519621 7.238358 36 37 38 39 40 36 H 0.000000 37 H 5.534047 0.000000 38 H 6.607697 2.210976 0.000000 39 H 8.326291 4.658973 2.450570 0.000000 40 H 6.547964 6.333959 4.960909 4.306048 0.000000 41 H 4.114985 4.805216 4.303147 4.959296 2.478228 42 H 2.668497 7.062077 8.473895 10.384994 8.879294 43 H 3.314883 6.034075 7.672212 9.782576 9.039764 41 42 43 41 H 0.000000 42 H 6.513200 0.000000 43 H 6.669799 1.782828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167404 0.0585094 0.0553878 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 2805.6488132417 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000119 -0.000057 0.000017 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2180 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2521 1379. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0070 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 0.000000270 -0.000000210 -0.000000369 2 9 -0.000001856 -0.000000514 0.000001308 3 9 -0.000000126 0.000001040 0.000000395 4 8 -0.000002359 0.000000456 0.000000824 5 1 0.000000716 -0.000000354 0.000000370 6 7 -0.000004025 -0.000000619 0.000000394 7 7 0.000000256 0.000000149 0.000000133 8 7 -0.000003605 0.000000530 -0.000000224 9 7 -0.000000219 0.000000037 0.000001677 10 7 0.000002056 0.000001121 0.000001260 11 6 -0.000000752 -0.000001414 -0.000001173 12 6 0.000001934 -0.000001434 -0.000002064 13 6 0.000001120 0.000000116 -0.000001991 14 6 -0.000000122 -0.000002303 0.000000514 15 6 -0.000002756 0.000003165 -0.000003290 16 6 -0.000000939 -0.000001067 0.000001017 17 6 -0.000000808 -0.000001873 0.000000371 18 6 -0.000001989 0.000001752 0.000000557 19 6 -0.000000138 -0.000001053 0.000000226 20 6 -0.000001629 -0.000002481 -0.000000880 21 6 -0.000000304 0.000000128 0.000002464 22 6 0.000000824 -0.000000198 -0.000002395 23 6 0.000000091 0.000000491 0.000001971 24 6 0.000001831 0.000000487 -0.000002866 25 6 0.000000868 -0.000000720 0.000001360 26 6 0.000001252 0.000000307 0.000001172 27 6 0.000001979 -0.000000860 0.000000249 28 6 0.000001220 0.000001614 0.000001704 29 6 0.000001799 0.000000796 -0.000000777 30 6 0.000001018 0.000001832 0.000001071 31 6 0.000003378 -0.000000079 -0.000001459 32 1 -0.000002051 -0.000000377 -0.000000519 33 1 -0.000000795 -0.000000005 -0.000000861 34 1 -0.000000496 0.000000045 0.000000410 35 1 -0.000000631 -0.000000528 0.000000332 36 1 -0.000000025 -0.000000387 -0.000000766 37 1 0.000000943 0.000000617 0.000000274 38 1 0.000001414 0.000000846 0.000000609 39 1 0.000002040 0.000000812 0.000000389 40 1 0.000001716 0.000000449 0.000000112 41 1 0.000001027 0.000000102 0.000000214 42 1 -0.000001325 -0.000000603 -0.000000810 43 1 -0.000000803 0.000000186 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004025 RMS 0.000001332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002291 RMS 0.000000541 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 23 24 DE= -5.34D-10 DEPred=-6.42D-10 R= 8.31D-01 Trust test= 8.31D-01 RLast= 5.41D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00060 0.00217 0.00452 0.00641 0.01141 Eigenvalues --- 0.01199 0.01508 0.01553 0.01728 0.01795 Eigenvalues --- 0.01821 0.01869 0.01951 0.02051 0.02075 Eigenvalues --- 0.02078 0.02138 0.02143 0.02143 0.02177 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02231 Eigenvalues --- 0.02307 0.02325 0.02394 0.02463 0.02499 Eigenvalues --- 0.02542 0.03663 0.03778 0.04807 0.04990 Eigenvalues --- 0.05526 0.06239 0.06618 0.07139 0.07372 Eigenvalues --- 0.07654 0.08494 0.09410 0.11407 0.12717 Eigenvalues --- 0.14938 0.15670 0.15853 0.15901 0.15988 Eigenvalues --- 0.16003 0.16007 0.16010 0.16024 0.16078 Eigenvalues --- 0.16174 0.16599 0.19469 0.21557 0.22054 Eigenvalues --- 0.22461 0.23013 0.23262 0.23656 0.23791 Eigenvalues --- 0.23879 0.23970 0.24326 0.24878 0.24971 Eigenvalues --- 0.25091 0.25243 0.25532 0.25873 0.26762 Eigenvalues --- 0.27673 0.28224 0.32159 0.33019 0.34414 Eigenvalues --- 0.34518 0.34824 0.34980 0.35238 0.35325 Eigenvalues --- 0.35366 0.35394 0.35447 0.35531 0.35789 Eigenvalues --- 0.35860 0.35923 0.36443 0.37393 0.39970 Eigenvalues --- 0.40359 0.41070 0.41453 0.41848 0.42482 Eigenvalues --- 0.43264 0.44563 0.45457 0.45702 0.46564 Eigenvalues --- 0.46698 0.46776 0.47315 0.47650 0.49113 Eigenvalues --- 0.49414 0.50912 0.51746 0.52400 0.53050 Eigenvalues --- 0.53680 0.54414 0.55278 0.56733 0.58777 Eigenvalues --- 0.59933 0.65529 1.27488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.42645102D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.03834119D-04 Quartic linear search produced a step of 0.29829. Iteration 1 RMS(Cart)= 0.00014569 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 3.34341 0.00000 -0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17636 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59590 0.00000 -0.00000 0.00000 0.00000 2.59590 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49467 -0.00000 -0.00000 -0.00000 -0.00000 2.49467 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 0.00000 0.00000 0.00001 0.00001 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95099 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00001 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65750 R34 2.04442 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90742 0.00000 -0.00000 -0.00000 -0.00000 1.90742 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25319 0.00000 -0.00000 0.00000 0.00000 2.25319 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95348 A16 1.87897 -0.00000 0.00000 -0.00000 0.00000 1.87897 A17 1.90906 0.00000 -0.00000 0.00000 0.00000 1.90906 A18 1.92257 -0.00000 -0.00000 -0.00001 -0.00001 1.92256 A19 1.88520 -0.00000 -0.00000 0.00000 -0.00000 1.88520 A20 1.91455 0.00000 0.00000 0.00000 0.00001 1.91455 A21 1.83689 0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A24 1.93412 -0.00000 -0.00000 -0.00001 -0.00001 1.93411 A25 1.93524 -0.00000 -0.00001 -0.00001 -0.00002 1.93522 A26 1.84586 0.00000 0.00001 0.00003 0.00004 1.84590 A27 2.09314 -0.00000 -0.00000 -0.00001 -0.00001 2.09313 A28 2.12907 0.00000 0.00000 0.00000 0.00000 2.12908 A29 2.05968 0.00000 0.00000 0.00000 0.00001 2.05969 A30 2.07192 -0.00000 -0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 -0.00000 -0.00001 -0.00001 2.13923 A32 2.07057 0.00000 0.00000 0.00001 0.00001 2.07058 A33 2.06351 -0.00000 -0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08189 -0.00000 -0.00000 -0.00000 -0.00001 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00001 2.05881 A38 2.14128 0.00000 -0.00000 0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00001 0.00001 2.06618 A40 2.04343 0.00000 0.00000 0.00000 0.00001 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 0.00000 2.08501 A42 2.15415 -0.00000 -0.00000 -0.00000 -0.00001 2.15415 A43 2.22803 -0.00000 -0.00000 -0.00000 -0.00001 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01299 0.00000 -0.00000 0.00000 0.00000 2.01299 A46 1.96801 -0.00000 -0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 -0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 -0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23398 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 -0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 -0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14131 -0.00000 -0.00000 -0.00001 -0.00001 3.14130 D1 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D2 3.08076 -0.00000 -0.00000 -0.00001 -0.00001 3.08075 D3 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D4 3.13749 0.00000 0.00001 0.00002 0.00002 3.13751 D5 -2.86441 0.00000 -0.00003 -0.00008 -0.00012 -2.86453 D6 -0.76020 -0.00000 -0.00004 -0.00010 -0.00014 -0.76033 D7 1.31330 0.00000 -0.00002 -0.00007 -0.00009 1.31321 D8 0.00214 -0.00000 0.00000 -0.00001 -0.00001 0.00213 D9 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13611 D10 -0.00505 0.00000 -0.00000 0.00004 0.00004 -0.00501 D11 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D12 -0.00467 0.00000 -0.00001 0.00004 0.00004 -0.00463 D13 -3.10796 0.00000 -0.00000 0.00003 0.00002 -3.10793 D14 0.00155 -0.00000 0.00000 -0.00002 -0.00002 0.00153 D15 -3.13258 -0.00000 0.00000 -0.00002 -0.00002 -3.13259 D16 0.00645 -0.00000 0.00001 -0.00006 -0.00005 0.00640 D17 -3.13656 -0.00000 0.00000 -0.00002 -0.00001 -3.13657 D18 3.10576 -0.00000 0.00000 -0.00004 -0.00004 3.10572 D19 -0.03725 0.00000 -0.00000 0.00001 0.00000 -0.03725 D20 1.78159 0.00000 -0.00001 -0.00001 -0.00002 1.78158 D21 -0.33362 0.00000 -0.00001 0.00000 -0.00001 -0.33363 D22 -2.41297 0.00000 -0.00001 -0.00000 -0.00001 -2.41298 D23 -1.31354 -0.00000 -0.00000 -0.00003 -0.00003 -1.31358 D24 2.85442 0.00000 -0.00000 -0.00002 -0.00002 2.85440 D25 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-2.17961 0.00000 -0.00002 -0.00003 -0.00005 -2.17965 D44 1.01773 0.00000 -0.00001 -0.00002 -0.00004 1.01769 D45 0.10048 0.00000 0.00002 0.00007 0.00009 0.10057 D46 -3.03400 0.00000 0.00001 0.00005 0.00007 -3.03394 D47 -1.94703 -0.00000 0.00002 0.00008 0.00010 -1.94693 D48 1.20167 -0.00000 0.00002 0.00006 0.00008 1.20175 D49 2.23842 0.00000 0.00002 0.00009 0.00011 2.23853 D50 -0.89606 0.00000 0.00002 0.00007 0.00009 -0.89598 D51 -3.10980 0.00000 0.00000 0.00001 0.00001 -3.10979 D52 -0.02710 0.00000 -0.00000 0.00001 0.00000 -0.02709 D53 -0.02176 0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 -0.00000 -0.00000 -0.00001 3.06094 D55 0.05283 -0.00000 -0.00000 -0.00003 -0.00003 0.05280 D56 -3.12595 -0.00000 -0.00001 -0.00003 -0.00004 -3.12598 D57 -3.03405 -0.00000 0.00000 -0.00002 -0.00002 -3.03406 D58 0.07036 -0.00000 -0.00001 -0.00002 -0.00002 0.07034 D59 3.13785 0.00000 0.00000 0.00001 0.00001 3.13786 D60 -0.05396 0.00000 0.00001 0.00002 0.00002 -0.05394 D61 0.05280 0.00000 0.00001 0.00001 0.00002 0.05282 D62 -3.13901 0.00000 0.00001 0.00002 0.00003 -3.13898 D63 -3.10805 -0.00000 -0.00000 -0.00001 -0.00002 -3.10807 D64 0.08513 -0.00000 -0.00001 -0.00003 -0.00003 0.08510 D65 0.08450 -0.00000 -0.00001 -0.00002 -0.00003 0.08448 D66 -3.00551 -0.00000 -0.00001 -0.00003 -0.00004 -3.00555 D67 -0.03651 -0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05094 0.00000 0.00000 0.00002 0.00002 3.05097 D69 3.06291 0.00000 -0.00000 0.00001 0.00001 3.06292 D70 -0.04066 0.00000 0.00001 0.00002 0.00002 -0.04064 D71 0.08277 0.00000 -0.00001 -0.00001 -0.00002 0.08275 D72 -3.11805 -0.00000 -0.00000 -0.00002 -0.00003 -3.11808 D73 -3.06583 0.00000 -0.00000 0.00001 0.00000 -3.06583 D74 0.01653 -0.00000 -0.00000 -0.00000 -0.00000 0.01653 D75 0.00315 0.00000 -0.00000 0.00000 -0.00000 0.00315 D76 3.13501 0.00000 -0.00000 0.00001 0.00001 3.13502 D77 -3.13210 -0.00000 -0.00001 -0.00002 -0.00003 -3.13213 D78 -0.00024 -0.00000 -0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09284 0.00000 -0.00006 -0.00016 -0.00022 -3.09306 D80 0.04956 -0.00000 -0.00006 -0.00015 -0.00021 0.04935 D81 0.05903 0.00000 -0.00007 -0.00016 -0.00023 0.05880 D82 -3.08175 -0.00000 -0.00006 -0.00016 -0.00022 -3.08197 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 -0.00000 -0.00001 -0.00002 0.00723 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00001 0.00217 D86 -3.13516 0.00000 -0.00001 -0.00001 -0.00002 -3.13518 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00001 0.00002 3.13674 D94 -0.00360 -0.00000 0.00000 0.00001 0.00001 -0.00359 D95 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 0.00000 0.00000 0.00001 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000677 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-2.252100D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200727 5.357218 7.722690 2 9 0 -0.350059 7.417795 1.469977 3 9 0 2.952472 10.149517 4.814060 4 8 0 2.730014 5.925605 5.047757 5 1 0 1.785388 5.732409 4.980214 6 7 0 5.158070 6.088450 1.631707 7 7 0 4.905891 8.150234 2.525421 8 7 0 4.745930 7.199292 3.470931 9 7 0 1.882807 7.727760 8.746256 10 7 0 -0.105475 9.146856 15.942394 11 6 0 5.151475 7.433839 1.444366 12 6 0 4.894627 5.980170 2.920734 13 6 0 4.414284 7.549004 4.828290 14 6 0 2.914485 7.317064 5.135121 15 6 0 2.014335 8.094489 4.123225 16 6 0 1.193765 7.391053 3.236253 17 6 0 0.433731 8.105457 2.322850 18 6 0 0.416971 9.500990 2.306746 19 6 0 1.256437 10.198803 3.160308 20 6 0 2.045203 9.486284 4.024111 21 6 0 2.562811 7.842203 6.470918 22 6 0 2.206240 7.121735 7.593402 23 6 0 1.769389 5.504704 9.340550 24 6 0 1.643100 6.851357 9.725540 25 6 0 1.270674 7.321035 11.068368 26 6 0 1.069655 6.427770 12.128612 27 6 0 0.715649 6.893174 13.384806 28 6 0 0.558384 8.268935 13.596029 29 6 0 0.759099 9.171548 12.542684 30 6 0 1.112351 8.695796 11.291380 31 6 0 0.192326 8.753088 14.890435 32 1 0 5.339221 7.900606 0.486692 33 1 0 4.803991 5.067561 3.491706 34 1 0 1.168489 6.308305 3.198751 35 1 0 -0.299046 9.996122 1.650208 36 1 0 2.576809 8.920250 6.596032 37 1 0 1.618998 4.621652 9.947202 38 1 0 1.190874 5.359491 11.986967 39 1 0 0.561744 6.197515 14.202186 40 1 0 0.636959 10.236063 12.710034 41 1 0 1.269001 9.385544 10.469777 42 1 0 4.668209 8.597188 4.970422 43 1 0 4.999000 6.932069 5.514884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060376 0.000000 3 F 5.656092 5.436167 0.000000 4 O 2.785404 4.951161 4.236216 0.000000 5 H 2.799008 4.440994 4.571710 0.966543 0.000000 6 N 6.810334 5.668580 5.611087 4.194207 4.765947 7 N 6.490797 5.410678 3.612595 4.005694 4.648594 8 N 5.286658 5.479112 3.704634 2.858772 3.632422 9 N 2.601582 7.617481 4.740386 4.200526 4.263096 10 N 9.340420 14.577391 11.584308 11.709380 11.636288 11 C 7.241313 5.501617 4.854416 4.595940 5.169877 12 C 5.541115 5.628338 4.973942 3.035252 3.737675 13 C 4.252212 5.830476 2.983247 2.349543 3.199092 14 C 3.323546 4.909244 2.850844 1.406350 1.951919 15 C 4.525875 3.617734 2.362307 2.463943 2.523147 16 C 5.027780 2.346026 3.632032 2.790904 2.478410 17 C 6.311368 1.347070 4.090032 4.177295 3.810502 18 C 7.048765 2.372387 3.624359 5.064256 4.818942 19 C 6.719223 3.629333 2.369359 4.898379 4.851858 20 C 5.545526 4.066882 1.373694 3.767658 3.882424 21 C 2.805919 5.802960 2.867179 2.393050 2.697742 22 C 1.769255 6.642187 4.177208 2.861009 2.989330 23 C 1.680856 8.372449 6.592654 4.419053 4.366307 24 C 2.560235 8.511630 6.059285 4.890813 4.877541 25 C 3.989378 9.734745 7.067186 6.350170 6.313025 26 C 4.673067 10.798252 8.420159 7.290231 7.217714 27 C 6.051791 11.973893 9.437417 8.631353 8.551543 28 C 6.758069 12.189785 9.294688 9.125795 9.064865 29 C 6.313457 11.265466 8.093141 8.402058 8.370896 30 C 5.006616 10.011588 6.888760 7.019517 7.004673 31 C 8.181820 13.497625 10.540482 10.550490 10.482119 32 H 8.287258 5.793778 5.429576 5.613546 6.125565 33 H 4.976154 6.014584 5.568036 2.731101 3.430691 34 H 4.736677 2.554528 4.532850 2.450233 1.971252 35 H 8.040107 2.585122 4.539368 6.106361 5.797676 36 H 3.755794 6.091008 2.197190 3.374689 3.660539 37 H 2.414108 9.141058 7.660587 5.190300 5.092390 38 H 4.382222 10.826735 8.803305 7.130363 7.041811 39 H 6.736188 12.823011 10.462830 9.411636 9.314418 40 H 7.149972 11.629950 8.228942 9.037224 9.019529 41 H 4.964072 9.353598 5.950199 6.595759 6.614178 42 H 4.915369 6.231139 2.319036 3.301505 4.064199 43 H 3.896779 6.723811 3.877035 2.525761 3.471650 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187824 1.350506 0.000000 9 N 8.001968 6.929380 6.025430 0.000000 10 N 15.551672 14.356956 13.522815 7.599441 0.000000 11 C 1.358386 1.319929 2.080010 8.005509 15.516532 12 C 1.320120 2.205805 1.345766 6.786887 14.303585 13 C 3.592294 2.430300 1.440386 4.668060 12.103911 14 C 4.337866 3.386799 2.477417 3.778005 11.369496 15 C 4.484966 3.304116 2.947623 4.639419 12.053789 16 C 4.470689 3.855064 3.565070 5.563119 12.892513 17 C 5.183182 4.476969 4.553492 6.595652 13.669940 18 C 5.880402 4.692841 5.039150 6.838152 13.650248 19 C 5.869784 4.232993 4.611954 6.140131 12.897408 20 C 5.192188 3.494944 3.581936 5.041571 12.115531 21 C 5.764459 4.599114 3.765537 2.377533 9.926264 22 C 6.732220 5.833554 4.842604 1.341994 8.896674 23 C 8.440982 7.955027 6.795871 2.303915 7.769474 24 C 8.857040 8.010904 6.990618 1.335866 6.853912 25 C 10.280160 9.321175 8.355434 2.435639 5.383636 26 C 11.270106 10.483552 9.437462 3.713694 4.829005 27 C 12.590394 11.707458 10.706157 4.855403 3.506363 28 C 13.002178 11.894253 11.008964 5.056408 2.591695 29 C 12.161655 10.889652 10.103530 4.214274 3.508009 30 C 10.792375 9.567163 8.752247 2.829903 4.828922 31 C 14.406692 13.246686 12.391718 6.454453 1.162048 32 H 2.151229 2.099169 3.122422 8.955282 16.434007 33 H 2.151089 3.232177 2.132623 6.574213 13.991538 34 H 4.291936 4.220693 3.696759 5.770608 13.117957 35 H 6.711956 5.591482 6.048890 7.762722 14.318705 36 H 6.271087 4.752623 4.175289 2.554825 9.726277 37 H 9.155543 8.850840 7.639634 3.340625 7.706725 38 H 11.113120 10.540894 9.409898 4.073043 5.627615 39 H 13.384881 12.610771 11.561609 5.818421 3.488856 40 H 12.663825 11.238363 10.557777 4.853376 3.490807 41 H 10.203292 8.824157 8.114960 2.468913 5.647627 42 H 4.204848 2.496855 2.051494 4.771928 11.978079 43 H 3.976941 3.229471 2.076824 4.559117 11.819218 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516096 0.000000 14 C 4.317341 3.257570 1.548334 0.000000 15 C 4.177845 3.769935 2.560162 1.561600 0.000000 16 C 4.344670 3.973226 3.596008 2.563602 1.398169 17 C 4.845608 4.977339 4.736209 3.832046 2.395783 18 C 5.237589 5.729097 5.113408 4.359681 2.798109 19 C 5.075511 5.575902 4.446976 3.866966 2.435109 20 C 4.529518 4.650751 3.164222 2.587568 1.395661 21 C 5.668701 4.637709 2.492418 1.477768 2.424075 22 C 6.825134 5.510392 3.564248 2.565718 3.609046 23 C 8.803964 7.155922 5.615614 4.720331 5.829877 24 C 9.012536 7.591889 5.670028 4.785942 5.750576 25 C 10.377608 9.017477 6.990910 6.156748 7.027537 26 C 11.481574 9.980771 8.107923 7.287191 8.231440 27 C 12.749234 11.304612 9.344730 8.548208 9.429031 28 C 13.017557 11.747484 9.605182 8.834265 9.585627 29 C 12.061727 10.948489 8.689355 7.934531 8.580383 30 C 10.717776 9.578515 7.347749 6.561105 7.249661 31 C 14.392024 13.155777 10.978229 10.229294 10.940123 32 H 1.081786 3.132139 4.452933 5.275203 4.931210 33 H 3.148272 1.080315 2.845327 3.366202 4.164528 34 H 4.495428 3.750876 3.837958 2.795645 2.181871 35 H 6.026263 6.687028 6.189028 5.445066 3.883780 36 H 5.947940 5.246348 2.895089 2.195106 2.667028 37 H 9.627305 7.870614 6.525815 5.665655 6.792319 38 H 11.451450 9.813237 8.150522 7.331488 8.366406 39 H 13.614554 12.086864 10.224407 9.434004 10.358281 40 H 12.455865 11.492204 9.143870 8.431309 8.956383 41 H 10.017026 9.040453 6.715062 5.953552 6.519285 42 H 3.744328 3.331857 1.087828 2.177474 2.830812 43 H 4.104161 2.765252 1.092663 2.153519 3.492300 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395726 0.000000 19 C 2.809477 2.400058 1.385718 0.000000 20 C 2.394924 2.719892 2.366580 1.369669 0.000000 21 C 3.541311 4.669985 4.969561 4.268527 2.992956 22 C 4.481338 5.646966 6.067213 5.479306 4.284491 23 C 6.414990 7.602369 8.202057 7.777730 6.647825 24 C 6.527175 7.604943 7.972606 7.379510 6.293712 25 C 7.832806 8.820424 9.069016 8.415413 7.410112 26 C 8.945243 9.968551 10.312116 9.730676 8.717175 27 C 10.172002 11.131756 11.384785 10.759182 9.803803 28 C 10.416302 11.275054 11.357195 10.635598 9.762899 29 C 9.485186 10.280439 10.246951 9.451538 8.620859 30 C 8.160518 9.013521 9.047405 8.270074 7.369415 31 C 11.776162 12.586576 12.607897 11.866689 11.047522 32 H 5.000454 5.241877 5.486563 5.394355 5.087068 33 H 4.300884 5.449240 6.348651 6.246968 5.236361 34 H 1.083692 2.129983 3.399072 3.891682 3.398441 35 H 3.395645 2.136357 1.090357 2.177386 3.375034 36 H 3.942002 4.849408 4.837369 3.896445 2.686593 37 H 7.272361 8.465961 9.144910 8.791928 7.676542 38 H 8.983444 10.075156 10.557350 10.066437 9.009294 39 H 11.048786 12.032259 12.346473 11.765032 10.798605 40 H 9.907404 10.605394 10.431545 9.569870 8.831228 41 H 7.503835 8.289073 8.208189 7.354583 6.493016 42 H 4.066186 5.018191 5.097553 4.181133 2.926799 43 H 4.458996 5.692768 6.155201 5.497487 4.179872 21 22 23 24 25 21 C 0.000000 22 C 1.380647 0.000000 23 C 3.785261 2.420362 0.000000 24 C 3.524230 2.221765 1.406286 0.000000 25 C 4.803933 3.604219 2.555998 1.470539 0.000000 26 C 6.019936 4.726684 3.019100 2.506596 1.400874 27 C 7.219038 5.984519 4.403887 3.775201 2.420125 28 C 7.413975 6.329536 5.216954 4.262256 2.791943 29 C 6.472007 5.548995 4.971930 3.755136 2.420685 30 C 5.105810 4.165249 3.797433 2.476995 1.401702 31 C 8.794156 7.743633 6.621204 5.691878 4.221588 32 H 6.597184 7.805610 9.842503 10.005925 11.351689 33 H 4.647282 5.271798 6.603702 7.213448 8.658422 34 H 3.873507 4.588197 6.223227 6.566516 7.935171 35 H 6.005734 7.061169 9.142900 8.881016 9.915738 36 H 1.085373 2.089671 4.455363 3.865998 4.925978 37 H 4.831902 3.483625 1.081862 2.240826 2.943639 38 H 6.202650 4.841476 2.712801 2.746676 2.167451 39 H 8.153635 6.872741 5.057064 4.651581 3.403776 40 H 6.954570 6.192060 5.917903 4.623393 3.405004 41 H 4.477356 3.778463 4.072647 2.667572 2.149538 42 H 2.693361 3.888223 6.088073 5.900030 7.096250 43 H 2.770805 3.486505 5.206100 5.384997 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792171 2.429413 1.401618 0.000000 30 C 2.418000 2.790923 2.408423 1.384518 0.000000 31 C 3.715437 2.449503 1.429646 2.451179 3.715230 32 H 12.487304 13.738766 13.958754 12.959157 11.629275 33 H 9.507449 10.859136 11.418026 10.729588 9.360940 34 H 8.931207 10.212877 10.598099 9.781352 8.437648 35 H 11.153629 12.180258 12.100455 10.974772 9.830314 36 H 6.252472 7.325326 7.314247 6.223334 4.923545 37 H 2.884856 4.218173 5.267022 5.308249 4.319972 38 H 1.084425 2.128844 3.384374 3.876471 3.408950 39 H 2.147254 1.084315 2.158291 3.411417 3.875225 40 H 3.876645 3.411219 2.158878 1.084489 2.147324 41 H 3.397043 3.874984 3.394885 2.145399 1.084122 42 H 8.300341 9.451363 9.560309 8.541088 7.253162 43 H 7.709440 8.960149 9.317252 8.507761 7.182247 31 32 33 34 35 31 C 0.000000 32 H 15.319435 0.000000 33 H 12.836728 4.164460 0.000000 34 H 11.984379 5.223571 3.852550 0.000000 35 H 13.307524 6.126583 7.329585 4.260474 0.000000 36 H 8.631965 6.781935 5.425900 4.510781 5.821445 37 H 6.598463 10.681425 7.212242 6.970606 10.069952 38 H 4.576431 12.486889 9.236304 8.839316 11.426583 39 H 2.672285 14.623255 11.575311 11.020708 13.142394 40 H 2.674148 13.303222 11.360244 10.304092 11.101956 41 H 4.593631 10.882726 8.935021 7.896032 8.978662 42 H 10.884140 4.586864 3.829270 4.541569 6.136323 43 H 10.692108 5.131913 2.758200 4.519554 7.238331 36 37 38 39 40 36 H 0.000000 37 H 5.534048 0.000000 38 H 6.607723 2.210960 0.000000 39 H 8.326304 4.658972 2.450567 0.000000 40 H 6.547931 6.333977 4.960907 4.306048 0.000000 41 H 4.114943 4.805232 4.303146 4.959296 2.478227 42 H 2.668508 7.061934 8.473869 10.384939 8.879104 43 H 3.314929 6.033894 7.672202 9.782536 9.039577 41 42 43 41 H 0.000000 42 H 6.512989 0.000000 43 H 6.669587 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167472 0.0585085 0.0553873 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 2805.6472328010 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000155 -0.000080 0.000034 Rot= 1.000000 0.000001 -0.000000 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2900 231. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0070 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 -0.000000402 -0.000000287 0.000000512 2 9 -0.000001451 -0.000000558 0.000001079 3 9 -0.000000096 0.000000303 0.000000230 4 8 -0.000002258 -0.000000899 0.000000637 5 1 0.000000941 -0.000000196 -0.000000220 6 7 0.000000202 -0.000000728 -0.000000006 7 7 -0.000003551 -0.000000903 -0.000001362 8 7 0.000001536 -0.000000503 0.000000871 9 7 0.000000504 0.000000144 -0.000000164 10 7 0.000002318 0.000001147 0.000001360 11 6 -0.000000531 -0.000000122 -0.000001206 12 6 -0.000004884 -0.000000621 -0.000002417 13 6 -0.000000132 0.000000236 -0.000001222 14 6 0.000001048 -0.000000297 0.000000718 15 6 -0.000002051 0.000000910 -0.000001342 16 6 -0.000000556 0.000000118 0.000000741 17 6 -0.000001627 -0.000001699 -0.000000523 18 6 -0.000001361 0.000000943 0.000000946 19 6 -0.000000231 -0.000000235 0.000000691 20 6 -0.000001450 -0.000001366 -0.000001377 21 6 -0.000000213 -0.000000596 0.000000597 22 6 0.000000414 0.000000377 -0.000000366 23 6 0.000000945 0.000000867 0.000000258 24 6 0.000000925 -0.000000243 -0.000000384 25 6 0.000000784 0.000000113 0.000000946 26 6 0.000001705 -0.000000020 0.000000064 27 6 0.000001696 0.000000158 0.000001178 28 6 0.000001697 0.000000878 0.000001103 29 6 0.000001634 0.000001224 -0.000000123 30 6 0.000001115 0.000000640 0.000000369 31 6 0.000002714 0.000000034 -0.000001188 32 1 -0.000001775 -0.000000575 -0.000000745 33 1 -0.000001023 -0.000000007 -0.000000198 34 1 -0.000000962 -0.000000150 0.000000773 35 1 -0.000001258 -0.000000738 0.000000356 36 1 0.000000051 -0.000000079 -0.000000615 37 1 0.000000825 0.000000402 0.000000220 38 1 0.000001401 0.000000815 0.000000644 39 1 0.000002044 0.000000784 0.000000341 40 1 0.000001734 0.000000342 0.000000089 41 1 0.000000999 0.000000259 0.000000161 42 1 -0.000000644 -0.000000323 -0.000000890 43 1 -0.000000778 0.000000452 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001646 RMS 0.000000381 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 23 24 25 DE= 2.19D-10 DEPred=-2.25D-10 R=-9.71D-01 Trust test=-9.71D-01 RLast= 5.74D-04 DXMaxT set to 7.05D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00223 0.00481 0.00657 0.01136 Eigenvalues --- 0.01197 0.01499 0.01539 0.01724 0.01796 Eigenvalues --- 0.01822 0.01865 0.01895 0.02043 0.02075 Eigenvalues --- 0.02078 0.02138 0.02143 0.02165 0.02168 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02231 Eigenvalues --- 0.02320 0.02332 0.02392 0.02457 0.02502 Eigenvalues --- 0.02536 0.03614 0.04653 0.04867 0.05193 Eigenvalues --- 0.05536 0.06222 0.06626 0.07131 0.07378 Eigenvalues --- 0.07657 0.08494 0.09380 0.11335 0.12776 Eigenvalues --- 0.14991 0.15683 0.15837 0.15905 0.15988 Eigenvalues --- 0.16004 0.16008 0.16009 0.16026 0.16080 Eigenvalues --- 0.16163 0.16540 0.19347 0.21609 0.22053 Eigenvalues --- 0.22577 0.23025 0.23323 0.23681 0.23796 Eigenvalues --- 0.23900 0.23969 0.24275 0.24833 0.24971 Eigenvalues --- 0.25089 0.25258 0.25436 0.25866 0.26475 Eigenvalues --- 0.27618 0.28299 0.32136 0.32981 0.34390 Eigenvalues --- 0.34618 0.34829 0.34993 0.35235 0.35326 Eigenvalues --- 0.35368 0.35417 0.35447 0.35531 0.35790 Eigenvalues --- 0.35857 0.35927 0.36344 0.36992 0.39889 Eigenvalues --- 0.40446 0.41081 0.41258 0.41836 0.42483 Eigenvalues --- 0.43315 0.44615 0.45408 0.45726 0.46522 Eigenvalues --- 0.46654 0.46767 0.47097 0.47317 0.48691 Eigenvalues --- 0.49207 0.50836 0.51695 0.52387 0.52697 Eigenvalues --- 0.53727 0.54374 0.54906 0.56273 0.58026 Eigenvalues --- 0.59938 0.66043 1.27353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.70272262D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.25390021D-04 Quartic linear search produced a step of -0.71463. Iteration 1 RMS(Cart)= 0.00038061 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34341 0.00000 -0.00000 0.00000 0.00000 3.34341 R2 3.17636 -0.00000 -0.00000 0.00000 -0.00000 3.17636 R3 2.54559 -0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59590 0.00000 -0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49467 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54313 0.00000 -0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 0.00000 2.72193 R13 2.53600 0.00000 -0.00000 0.00001 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 -0.00001 0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00001 0.00001 2.95100 R22 2.79258 -0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R30 2.58830 -0.00000 0.00000 -0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65750 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 -0.00000 0.00000 -0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90742 0.00000 0.00000 0.00000 0.00001 1.90743 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25319 0.00000 -0.00000 0.00000 0.00000 2.25319 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00001 1.95706 A9 2.01032 -0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95348 -0.00000 -0.00000 0.00000 -0.00000 1.95347 A16 1.87897 0.00000 -0.00000 -0.00000 -0.00000 1.87897 A17 1.90906 0.00000 -0.00000 0.00000 0.00000 1.90906 A18 1.92256 0.00000 0.00001 -0.00001 0.00000 1.92256 A19 1.88520 -0.00000 0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 -0.00000 0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00001 1.83689 A22 1.95703 0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A24 1.93411 -0.00000 0.00001 -0.00001 -0.00000 1.93411 A25 1.93522 0.00000 0.00001 -0.00001 0.00001 1.93523 A26 1.84590 0.00000 -0.00003 0.00001 -0.00001 1.84589 A27 2.09313 -0.00000 0.00001 -0.00001 0.00000 2.09313 A28 2.12908 -0.00000 -0.00000 0.00000 -0.00000 2.12907 A29 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 -0.00000 0.00001 0.00000 0.00001 2.13924 A32 2.07058 0.00000 -0.00001 -0.00000 -0.00001 2.07057 A33 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 -0.00000 0.00000 2.08993 A35 2.12866 -0.00000 -0.00000 0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 0.00000 2.08188 A37 2.05881 -0.00000 -0.00001 0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 -0.00001 0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 -0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00001 -0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00001 -0.00000 2.22803 A44 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A45 2.01299 0.00000 -0.00000 0.00001 0.00000 2.01299 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 -0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 0.00001 0.00002 2.09879 A51 2.23398 -0.00000 -0.00000 -0.00001 -0.00002 2.23396 A52 1.99482 -0.00000 -0.00000 0.00001 0.00000 1.99483 A53 2.10054 0.00000 0.00000 0.00001 0.00001 2.10055 A54 2.18778 -0.00000 0.00000 -0.00002 -0.00002 2.18777 A55 2.12210 0.00000 -0.00000 -0.00001 -0.00001 2.12209 A56 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00001 2.08148 A58 2.10440 -0.00000 -0.00000 -0.00000 -0.00000 2.10439 A59 2.10977 0.00000 -0.00000 -0.00000 -0.00001 2.10977 A60 2.06901 -0.00000 0.00000 0.00001 0.00001 2.06902 A61 2.08896 -0.00000 -0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 -0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 0.00000 -0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00001 -0.00001 -0.00000 3.14130 D1 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D2 3.08075 -0.00000 0.00001 -0.00002 -0.00001 3.08074 D3 0.00168 0.00000 -0.00000 -0.00001 -0.00001 0.00167 D4 3.13751 0.00000 -0.00002 -0.00004 -0.00006 3.13745 D5 -2.86453 0.00000 0.00008 0.00003 0.00011 -2.86441 D6 -0.76033 0.00000 0.00010 0.00002 0.00012 -0.76021 D7 1.31321 0.00000 0.00007 0.00004 0.00011 1.31332 D8 0.00213 0.00000 0.00001 -0.00001 0.00000 0.00213 D9 3.13611 0.00000 0.00001 -0.00000 0.00000 3.13612 D10 -0.00501 -0.00000 -0.00003 0.00002 -0.00001 -0.00502 D11 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D12 -0.00463 -0.00000 -0.00003 0.00002 -0.00001 -0.00465 D13 -3.10793 -0.00000 -0.00002 0.00000 -0.00002 -3.10795 D14 0.00153 0.00000 0.00001 -0.00000 0.00001 0.00154 D15 -3.13259 0.00000 0.00001 -0.00001 0.00000 -3.13259 D16 0.00640 0.00000 0.00004 -0.00002 0.00001 0.00641 D17 -3.13657 0.00000 0.00001 -0.00001 0.00000 -3.13657 D18 3.10572 0.00000 0.00003 -0.00001 0.00002 3.10574 D19 -0.03725 -0.00000 -0.00000 0.00001 0.00001 -0.03725 D20 1.78158 0.00000 0.00001 0.00003 0.00004 1.78162 D21 -0.33363 0.00000 0.00001 0.00004 0.00005 -0.33358 D22 -2.41298 -0.00000 0.00001 0.00004 0.00005 -2.41294 D23 -1.31358 0.00000 0.00002 0.00002 0.00004 -1.31354 D24 2.85440 0.00000 0.00002 0.00002 0.00004 2.85444 D25 0.77505 0.00000 0.00002 0.00002 0.00004 0.77509 D26 0.00911 0.00000 -0.00000 0.00001 0.00001 0.00912 D27 -3.08019 0.00000 -0.00001 0.00003 0.00002 -3.08017 D28 -0.00794 -0.00000 -0.00000 -0.00002 -0.00002 -0.00796 D29 -3.14034 -0.00000 0.00001 0.00000 0.00001 -3.14033 D30 1.14860 -0.00000 -0.00002 0.00001 -0.00002 1.14858 D31 -0.97061 -0.00000 -0.00003 0.00001 -0.00002 -0.97063 D32 -3.01498 -0.00000 -0.00001 0.00000 -0.00001 -3.01500 D33 -3.04476 0.00000 -0.00002 0.00000 -0.00002 -3.04478 D34 1.11922 0.00000 -0.00003 0.00000 -0.00003 1.11919 D35 -0.92516 -0.00000 -0.00001 -0.00000 -0.00002 -0.92517 D36 -0.95397 -0.00000 -0.00002 0.00000 -0.00002 -0.95399 D37 -3.07318 -0.00000 -0.00003 0.00000 -0.00003 -3.07321 D38 1.16563 -0.00000 -0.00001 -0.00000 -0.00002 1.16561 D39 -0.04181 0.00000 0.00002 -0.00001 0.00001 -0.04180 D40 -3.12765 0.00000 0.00001 -0.00000 0.00001 -3.12764 D41 2.00507 -0.00000 0.00003 -0.00001 0.00002 2.00509 D42 -1.08077 -0.00000 0.00002 -0.00000 0.00002 -1.08075 D43 -2.17965 0.00000 0.00003 -0.00002 0.00002 -2.17964 D44 1.01769 0.00000 0.00003 -0.00001 0.00002 1.01771 D45 0.10057 -0.00000 -0.00006 0.00001 -0.00006 0.10051 D46 -3.03394 -0.00000 -0.00005 -0.00001 -0.00006 -3.03399 D47 -1.94693 -0.00000 -0.00007 0.00001 -0.00007 -1.94700 D48 1.20175 -0.00000 -0.00006 -0.00001 -0.00007 1.20169 D49 2.23853 0.00000 -0.00008 0.00001 -0.00006 2.23846 D50 -0.89598 0.00000 -0.00006 -0.00000 -0.00006 -0.89604 D51 -3.10979 0.00000 -0.00001 0.00001 0.00000 -3.10979 D52 -0.02709 0.00000 -0.00000 0.00000 -0.00000 -0.02710 D53 -0.02175 0.00000 -0.00000 0.00000 0.00000 -0.02175 D54 3.06094 0.00000 0.00000 -0.00001 -0.00000 3.06094 D55 0.05280 -0.00000 0.00002 -0.00002 -0.00000 0.05280 D56 -3.12598 -0.00000 0.00003 -0.00003 -0.00000 -3.12598 D57 -3.03406 -0.00000 0.00001 -0.00001 -0.00000 -3.03406 D58 0.07034 0.00000 0.00002 -0.00002 0.00000 0.07034 D59 3.13786 0.00000 -0.00001 0.00001 -0.00000 3.13786 D60 -0.05394 -0.00000 -0.00002 0.00001 -0.00000 -0.05394 D61 0.05282 0.00000 -0.00001 0.00002 0.00001 0.05282 D62 -3.13898 -0.00000 -0.00002 0.00002 0.00000 -3.13898 D63 -3.10807 -0.00000 0.00001 -0.00001 0.00000 -3.10807 D64 0.08510 -0.00000 0.00002 -0.00002 0.00000 0.08510 D65 0.08448 0.00000 0.00002 -0.00001 0.00000 0.08448 D66 -3.00555 -0.00000 0.00003 -0.00002 0.00001 -3.00554 D67 -0.03650 -0.00000 -0.00000 0.00000 -0.00000 -0.03651 D68 3.05097 0.00000 -0.00002 0.00001 -0.00000 3.05096 D69 3.06292 0.00000 -0.00001 0.00001 0.00000 3.06292 D70 -0.04064 0.00000 -0.00002 0.00001 -0.00000 -0.04064 D71 0.08275 -0.00000 0.00001 -0.00003 -0.00001 0.08274 D72 -3.11808 -0.00000 0.00002 -0.00004 -0.00003 -3.11810 D73 -3.06583 -0.00000 -0.00000 -0.00001 -0.00001 -3.06584 D74 0.01653 -0.00000 0.00000 -0.00003 -0.00003 0.01650 D75 0.00315 -0.00000 0.00000 0.00002 0.00002 0.00317 D76 3.13502 -0.00000 -0.00001 -0.00000 -0.00001 3.13501 D77 -3.13213 0.00000 0.00002 0.00006 0.00008 -3.13205 D78 -0.00026 0.00000 0.00001 0.00003 0.00004 -0.00021 D79 -3.09306 0.00000 0.00015 0.00053 0.00068 -3.09238 D80 0.04935 0.00000 0.00015 0.00051 0.00066 0.05001 D81 0.05880 0.00000 0.00016 0.00055 0.00072 0.05952 D82 -3.08197 0.00000 0.00016 0.00054 0.00070 -3.08128 D83 -3.13860 -0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00723 0.00000 0.00001 0.00004 0.00005 0.00728 D85 0.00217 0.00000 0.00000 0.00002 0.00002 0.00219 D86 -3.13518 0.00000 0.00001 0.00006 0.00007 -3.13511 D87 3.13885 0.00000 -0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 0.00000 0.00000 0.00001 -0.00150 D89 -0.00194 -0.00000 -0.00000 -0.00001 -0.00002 -0.00196 D90 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D91 -0.00071 -0.00000 -0.00000 -0.00001 -0.00001 -0.00072 D92 -3.14104 -0.00000 0.00000 0.00001 0.00001 -3.14103 D93 3.13674 -0.00000 -0.00001 -0.00005 -0.00006 3.13668 D94 -0.00359 -0.00000 -0.00001 -0.00003 -0.00004 -0.00363 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00002 -0.00002 3.13930 D98 -0.00199 -0.00000 -0.00000 -0.00001 -0.00001 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00001 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00028 0.00000 -0.00000 -0.00001 -0.00001 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00001 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00001 0.00001 -3.14065 D106 -0.00032 -0.00000 0.00000 0.00000 0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002286 0.000006 NO RMS Displacement 0.000381 0.000004 NO Predicted change in Energy=-1.884980D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200439 5.357231 7.722617 2 9 0 -0.350082 7.418051 1.470024 3 9 0 2.952702 10.149502 4.814076 4 8 0 2.729944 5.925607 5.047751 5 1 0 1.785314 5.732474 4.980109 6 7 0 5.158003 6.088282 1.631709 7 7 0 4.906000 8.150088 2.525424 8 7 0 4.745938 7.199159 3.470930 9 7 0 1.882819 7.727787 8.746251 10 7 0 -0.105413 9.146793 15.942433 11 6 0 5.151540 7.433672 1.444373 12 6 0 4.894521 5.980024 2.920730 13 6 0 4.414317 7.548902 4.828287 14 6 0 2.914507 7.317052 5.135124 15 6 0 2.014398 8.094550 4.123242 16 6 0 1.193762 7.391181 3.236278 17 6 0 0.433772 8.105649 2.322888 18 6 0 0.417118 9.501185 2.306795 19 6 0 1.256648 10.198931 3.160348 20 6 0 2.045372 9.486343 4.024134 21 6 0 2.562864 7.842203 6.470923 22 6 0 2.206180 7.121751 7.593381 23 6 0 1.769113 5.504727 9.340478 24 6 0 1.643010 6.851384 9.725508 25 6 0 1.270627 7.321050 11.068352 26 6 0 1.070295 6.427816 12.128752 27 6 0 0.716316 6.893200 13.384961 28 6 0 0.558394 8.268909 13.596040 29 6 0 0.758435 9.171491 12.542539 30 6 0 1.111666 8.695760 11.291221 31 6 0 0.192365 8.753041 14.890461 32 1 0 5.339348 7.900425 0.486703 33 1 0 4.803788 5.067423 3.491699 34 1 0 1.168400 6.308436 3.198761 35 1 0 -0.298874 9.996372 1.650273 36 1 0 2.576988 8.920246 6.596059 37 1 0 1.618548 4.621686 9.947103 38 1 0 1.192083 5.359585 11.987223 39 1 0 0.562951 6.197569 14.202466 40 1 0 0.635788 10.235966 12.709780 41 1 0 1.267796 9.385481 10.469497 42 1 0 4.668303 8.597073 4.970407 43 1 0 4.999000 6.931941 5.514886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060245 0.000000 3 F 5.656092 5.436166 0.000000 4 O 2.785379 4.951170 4.236215 0.000000 5 H 2.799016 4.440921 4.571707 0.966542 0.000000 6 N 6.810343 5.668635 5.611089 4.194195 4.765859 7 N 6.490834 5.410744 3.612611 4.005704 4.648550 8 N 5.286692 5.479138 3.704627 2.858764 3.632366 9 N 2.601585 7.617432 4.740396 4.200521 4.263169 10 N 9.340402 14.577347 11.584378 11.709371 11.636364 11 C 7.241337 5.501704 4.854433 4.595946 5.169815 12 C 5.541126 5.628351 4.973929 3.035222 3.737579 13 C 4.252273 5.830485 2.983227 2.349545 3.199081 14 C 3.323540 4.909247 2.850843 1.406349 1.951921 15 C 4.525818 3.617733 2.362307 2.463948 2.523114 16 C 5.027683 2.346024 3.632032 2.790914 2.478344 17 C 6.311259 1.347070 4.090032 4.177304 3.810439 18 C 7.048667 2.372388 3.624357 5.064263 4.818895 19 C 6.719159 3.629335 2.369358 4.898387 4.851830 20 C 5.545484 4.066880 1.373694 3.767662 3.882403 21 C 2.805918 5.802944 2.867185 2.393048 2.697790 22 C 1.769256 6.642121 4.177213 2.861000 2.989383 23 C 1.680855 8.372327 6.592658 4.419032 4.366344 24 C 2.560233 8.511554 6.059294 4.890798 4.877605 25 C 3.989370 9.734681 7.067212 6.350158 6.313096 26 C 4.673051 10.798450 8.420148 7.290214 7.217884 27 C 6.051773 11.974072 9.437425 8.631339 8.551701 28 C 6.758053 12.189731 9.294742 9.125784 9.064938 29 C 6.313447 11.265166 8.093235 8.402052 8.370883 30 C 5.006610 10.011252 6.888846 7.019508 7.004642 31 C 8.181802 13.497577 10.540546 10.550480 10.482194 32 H 8.287281 5.793895 5.429602 5.613559 6.125509 33 H 4.976151 6.014566 5.568010 2.731045 3.430575 34 H 4.736577 2.554519 4.532854 2.450253 1.971170 35 H 8.039998 2.585121 4.539367 6.106369 5.797627 36 H 3.755795 6.091024 2.197202 3.374688 3.660593 37 H 2.414117 9.140899 7.660593 5.190285 5.092415 38 H 4.382197 10.827144 8.803245 7.130334 7.042061 39 H 6.736169 12.823350 10.462818 9.411622 9.314631 40 H 7.149964 11.629476 8.229077 9.037222 9.019460 41 H 4.964068 9.353012 5.950330 6.595752 6.614051 42 H 4.915444 6.231129 2.319001 3.301507 4.064191 43 H 3.896888 6.723830 3.877005 2.525775 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001969 6.929405 6.025439 0.000000 10 N 15.551683 14.357012 13.522842 7.599452 0.000000 11 C 1.358386 1.319930 2.080010 8.005527 15.516574 12 C 1.320120 2.205805 1.345766 6.786879 14.303584 13 C 3.592296 2.430299 1.440386 4.668075 12.103944 14 C 4.337864 3.386816 2.477413 3.778005 11.369512 15 C 4.484986 3.304159 2.947634 4.639401 12.053799 16 C 4.470726 3.855122 3.565093 5.563084 12.892494 17 C 5.183229 4.477033 4.553515 6.595612 13.669919 18 C 5.880445 4.692902 5.039168 6.838115 13.650247 19 C 5.869816 4.233043 4.611966 6.140110 12.897437 20 C 5.192205 3.494983 3.581941 5.041560 12.115569 21 C 5.764458 4.599135 3.765538 2.377534 9.926285 22 C 6.732224 5.833583 4.842620 1.341995 8.896680 23 C 8.440985 7.955059 6.795895 2.303916 7.769446 24 C 8.857036 8.010926 6.990627 1.335865 6.853906 25 C 10.280157 9.321204 8.355445 2.435645 5.383632 26 C 11.269984 10.483451 9.437330 3.713682 4.829005 27 C 12.590290 11.707380 10.706049 4.855398 3.506363 28 C 13.002182 11.894297 11.008984 5.056418 2.591694 29 C 12.161768 10.889819 10.103681 4.214300 3.508008 30 C 10.792495 9.567336 8.752412 2.829933 4.828921 31 C 14.406700 13.246737 12.391742 6.454463 1.162048 32 H 2.151229 2.099168 3.122422 8.955307 16.434063 33 H 2.151089 3.232176 2.132622 6.574186 13.991507 34 H 4.291975 4.220749 3.696788 5.770580 13.117927 35 H 6.712006 5.591545 6.048911 7.762678 14.318696 36 H 6.271079 4.752632 4.175275 2.554830 9.726319 37 H 9.155568 8.850891 7.639683 3.340621 7.706660 38 H 11.112883 10.540669 9.409631 4.073008 5.627622 39 H 13.384707 12.610619 11.561420 5.818410 3.488855 40 H 12.664018 11.238625 10.558024 4.853412 3.490805 41 H 10.203515 8.824456 8.115259 2.468963 5.647627 42 H 4.204847 2.496845 2.051493 4.771958 11.978143 43 H 3.976947 3.229460 2.076825 4.559131 11.819235 11 12 13 14 15 11 C 0.000000 12 C 2.087769 0.000000 13 C 3.465206 2.516098 0.000000 14 C 4.317355 3.257551 1.548332 0.000000 15 C 4.177889 3.769929 2.560162 1.561603 0.000000 16 C 4.344737 3.973230 3.596018 2.563606 1.398169 17 C 4.845687 4.977347 4.736215 3.832049 2.395783 18 C 5.237665 5.729104 5.113407 4.359683 2.798107 19 C 5.075570 5.575905 4.446970 3.866970 2.435111 20 C 4.529559 4.650745 3.164213 2.587570 1.395661 21 C 5.668717 4.637695 2.492420 1.477768 2.424067 22 C 6.825155 5.510389 3.564277 2.565716 3.609014 23 C 8.803984 7.155925 5.615659 4.720324 5.829829 24 C 9.012549 7.591878 5.670049 4.785936 5.750546 25 C 10.377627 9.017466 6.990931 6.156748 7.027520 26 C 11.481475 9.980626 8.107781 7.287160 8.231496 27 C 12.749155 11.304487 9.344615 8.548187 9.429088 28 C 13.017589 11.747478 9.605209 8.834274 9.585627 29 C 12.061869 10.948602 8.689532 7.934570 8.580315 30 C 10.717923 9.578640 7.347946 6.561144 7.249572 31 C 14.392062 13.155773 10.978259 10.229307 10.940129 32 H 1.081786 3.132139 4.452931 5.275224 4.931266 33 H 3.148272 1.080315 2.845328 3.366164 4.164498 34 H 4.495491 3.750885 3.837980 2.795657 2.181876 35 H 6.026346 6.687038 6.189027 5.445068 3.883779 36 H 5.947949 5.246324 2.895062 2.195104 2.667041 37 H 9.627342 7.870642 6.525886 5.665656 6.792263 38 H 11.451237 9.812965 8.150231 7.331418 8.366506 39 H 13.614406 12.086662 10.224204 9.433968 10.358378 40 H 12.456093 11.492404 9.144152 8.431372 8.956275 41 H 10.017280 9.040695 6.715420 5.953621 6.519116 42 H 3.744320 3.331860 1.087828 2.177472 2.830800 43 H 4.104154 2.765268 1.092663 2.153518 3.492303 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809480 2.400061 1.385718 0.000000 20 C 2.394924 2.719891 2.366577 1.369669 0.000000 21 C 3.541298 4.669971 4.969548 4.268521 2.992954 22 C 4.481287 5.646909 6.067161 5.479272 4.284469 23 C 6.414905 7.602270 8.201967 7.777672 6.647789 24 C 6.527121 7.604881 7.972550 7.379476 6.293693 25 C 7.832765 8.820377 9.068977 8.415397 7.410109 26 C 8.945357 9.968713 10.312278 9.730791 8.717235 27 C 10.172104 11.131905 11.384940 10.759299 9.803869 28 C 10.416274 11.275022 11.357178 10.635610 9.762921 29 C 9.485015 10.280208 10.246738 9.451421 8.620821 30 C 8.160317 9.013255 9.047155 8.269924 7.369354 31 C 11.776139 12.586551 12.607890 11.866712 11.047553 32 H 5.000537 5.241981 5.486667 5.394436 5.087124 33 H 4.300859 5.449219 6.348632 6.246949 5.236335 34 H 1.083692 2.129978 3.399069 3.891686 3.398443 35 H 3.395644 2.136356 1.090357 2.177386 3.375032 36 H 3.942015 4.849426 4.837388 3.896466 2.686611 37 H 7.272257 8.465834 9.144793 8.791852 7.676498 38 H 8.983675 10.075478 10.557656 10.066636 9.009385 39 H 11.048978 12.032532 12.346745 11.765223 10.798705 40 H 9.907137 10.605026 10.431194 9.569665 8.831155 41 H 7.503478 8.288595 8.207725 7.354283 6.492881 42 H 4.066179 5.018178 5.097531 4.181107 2.926774 43 H 4.459012 5.692780 6.155201 5.497478 4.179860 21 22 23 24 25 21 C 0.000000 22 C 1.380647 0.000000 23 C 3.785258 2.420360 0.000000 24 C 3.524227 2.221762 1.406284 0.000000 25 C 4.803938 3.604220 2.555985 1.470538 0.000000 26 C 6.019907 4.726666 3.019091 2.506590 1.400874 27 C 7.219021 5.984507 4.403871 3.775196 2.420123 28 C 7.413991 6.329540 5.216928 4.262251 2.791938 29 C 6.472055 5.549015 4.971903 3.755135 2.420683 30 C 5.105860 4.165272 3.797410 2.476995 1.401702 31 C 8.794174 7.743638 6.621177 5.691872 4.221584 32 H 6.597207 7.805635 9.842524 10.005944 11.351715 33 H 4.647249 5.271776 6.603689 7.213419 8.658390 34 H 3.873502 4.588153 6.223142 6.566465 7.935130 35 H 6.005720 7.061111 9.142796 8.880951 9.915690 36 H 1.085374 2.089673 4.455364 3.866000 4.925993 37 H 4.831903 3.483625 1.081862 2.240816 2.943605 38 H 6.202579 4.841433 2.712800 2.746662 2.167450 39 H 8.153602 6.872723 5.057052 4.651575 3.403775 40 H 6.954642 6.192092 5.917874 4.623393 3.405003 41 H 4.477444 3.778503 4.072622 2.667574 2.149537 42 H 2.693372 3.888266 6.088139 5.900069 7.096292 43 H 2.770802 3.486547 5.206176 5.385025 6.700235 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792174 2.429415 1.401618 0.000000 30 C 2.418003 2.790926 2.408422 1.384518 0.000000 31 C 3.715437 2.449502 1.429646 2.451178 3.715229 32 H 12.487221 13.738703 13.958796 12.959304 11.629422 33 H 9.507277 10.858983 11.417994 10.729677 9.361044 34 H 8.931327 10.212981 10.598064 9.781173 8.437443 35 H 11.153822 12.180443 12.100429 10.974507 9.830010 36 H 6.252441 7.325312 7.314279 6.223414 4.923627 37 H 2.884836 4.218136 5.266963 5.308184 4.319915 38 H 1.084426 2.128850 3.384379 3.876475 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875228 40 H 3.876648 3.411222 2.158879 1.084489 2.147324 41 H 3.397045 3.874986 3.394886 2.145400 1.084123 42 H 8.300195 9.451249 9.560365 8.541324 7.253420 43 H 7.709221 8.959964 9.317269 8.507990 7.182512 31 32 33 34 35 31 C 0.000000 32 H 15.319485 0.000000 33 H 12.836696 4.164460 0.000000 34 H 11.984347 5.223648 3.852528 0.000000 35 H 13.307509 6.126699 7.329568 4.260468 0.000000 36 H 8.632003 6.781954 5.425858 4.510799 5.821464 37 H 6.598400 10.681462 7.212258 6.970500 10.069814 38 H 4.576437 12.486698 9.236000 8.839566 11.426955 39 H 2.672285 14.623127 11.575079 11.020906 13.142724 40 H 2.674147 13.303452 11.360417 10.303817 11.101518 41 H 4.593632 10.882973 8.935241 7.895675 8.978105 42 H 10.884201 4.586853 3.829277 4.541576 6.136301 43 H 10.692126 5.131902 2.758228 4.519589 7.238332 36 37 38 39 40 36 H 0.000000 37 H 5.534051 0.000000 38 H 6.607640 2.210985 0.000000 39 H 8.326268 4.658949 2.450577 0.000000 40 H 6.548049 6.333904 4.960912 4.306049 0.000000 41 H 4.115088 4.805171 4.303146 4.959298 2.478230 42 H 2.668480 7.062026 8.473555 10.384722 8.879473 43 H 3.314880 6.034010 7.671771 9.782223 9.039950 41 42 43 41 H 0.000000 42 H 6.513450 0.000000 43 H 6.670076 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167476 0.0585088 0.0553871 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 2805.6475676761 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000418 0.000230 -0.000128 Rot= 1.000000 -0.000004 0.000001 0.000015 Ang= -0.00 deg. B after Tr= -0.000573 0.000311 -0.000162 Rot= 1.000000 -0.000005 0.000002 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3206 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2448 2226. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0070 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 -0.000000081 -0.000000169 0.000000605 2 9 -0.000001631 -0.000000625 0.000000748 3 9 -0.000000418 -0.000000014 0.000000015 4 8 -0.000001775 -0.000000685 -0.000000240 5 1 0.000000323 -0.000000153 0.000000354 6 7 -0.000000535 -0.000000509 -0.000000365 7 7 -0.000002237 -0.000000985 -0.000001274 8 7 0.000000168 -0.000000453 0.000000318 9 7 0.000000385 0.000000034 -0.000000329 10 7 0.000002457 0.000001031 0.000001054 11 6 -0.000001169 0.000000031 -0.000001494 12 6 -0.000003075 -0.000000537 -0.000001288 13 6 -0.000000114 -0.000000266 -0.000000699 14 6 -0.000000518 0.000000332 0.000000731 15 6 -0.000001124 0.000000299 -0.000001120 16 6 -0.000000570 0.000000051 0.000000412 17 6 -0.000001555 -0.000000880 0.000000057 18 6 -0.000001488 0.000000224 0.000000629 19 6 -0.000000374 -0.000000307 0.000000624 20 6 -0.000001027 -0.000000876 -0.000000773 21 6 -0.000000083 -0.000000571 0.000000294 22 6 0.000000630 0.000000458 -0.000000322 23 6 0.000001317 0.000000463 -0.000000055 24 6 0.000000791 0.000000245 0.000000160 25 6 0.000000973 0.000000279 0.000000681 26 6 0.000001329 0.000000181 0.000000040 27 6 0.000001714 0.000000411 0.000001031 28 6 0.000001837 0.000000720 0.000000740 29 6 0.000001586 0.000000952 0.000000117 30 6 0.000001470 0.000000471 0.000000336 31 6 0.000002474 0.000000282 -0.000000502 32 1 -0.000001776 -0.000000575 -0.000000879 33 1 -0.000001026 -0.000000098 -0.000000302 34 1 -0.000000939 -0.000000163 0.000000736 35 1 -0.000001305 -0.000000600 0.000000298 36 1 -0.000000262 -0.000000081 -0.000000540 37 1 0.000000793 0.000000129 0.000000249 38 1 0.000001184 0.000000723 0.000000731 39 1 0.000002055 0.000000740 0.000000414 40 1 0.000001758 0.000000360 0.000000129 41 1 0.000001007 0.000000291 0.000000150 42 1 -0.000000561 -0.000000326 -0.000000861 43 1 -0.000000611 0.000000163 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000890 RMS 0.000000248 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 23 24 26 DE= 1.32D-11 DEPred=-1.88D-10 R=-7.00D-02 Trust test=-7.00D-02 RLast= 1.42D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00261 0.00475 0.00662 0.01064 Eigenvalues --- 0.01171 0.01473 0.01543 0.01718 0.01779 Eigenvalues --- 0.01797 0.01834 0.01883 0.02043 0.02075 Eigenvalues --- 0.02079 0.02138 0.02142 0.02155 0.02176 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02249 Eigenvalues --- 0.02314 0.02349 0.02397 0.02454 0.02501 Eigenvalues --- 0.02533 0.03671 0.04471 0.04903 0.05187 Eigenvalues --- 0.05522 0.06232 0.06633 0.07096 0.07391 Eigenvalues --- 0.07648 0.08493 0.09350 0.11257 0.12728 Eigenvalues --- 0.14872 0.15706 0.15797 0.15901 0.15997 Eigenvalues --- 0.16005 0.16007 0.16016 0.16023 0.16076 Eigenvalues --- 0.16176 0.16450 0.19145 0.21498 0.22051 Eigenvalues --- 0.22560 0.23026 0.23313 0.23681 0.23794 Eigenvalues --- 0.23855 0.23959 0.24241 0.24766 0.24993 Eigenvalues --- 0.25080 0.25267 0.25424 0.25851 0.26286 Eigenvalues --- 0.27620 0.28255 0.32226 0.33022 0.34370 Eigenvalues --- 0.34599 0.34815 0.34983 0.35234 0.35326 Eigenvalues --- 0.35368 0.35401 0.35447 0.35530 0.35799 Eigenvalues --- 0.35845 0.35931 0.36210 0.36801 0.39839 Eigenvalues --- 0.40394 0.40790 0.41156 0.41851 0.42485 Eigenvalues --- 0.43372 0.44576 0.45167 0.45722 0.45971 Eigenvalues --- 0.46606 0.46724 0.46805 0.47320 0.48573 Eigenvalues --- 0.49179 0.50870 0.51652 0.52403 0.52492 Eigenvalues --- 0.53753 0.54288 0.54585 0.56042 0.57655 Eigenvalues --- 0.59948 0.65944 1.27069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.83270019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46031 0.53969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021066 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34341 0.00000 -0.00000 0.00000 -0.00000 3.34341 R2 3.17636 -0.00000 0.00000 -0.00000 0.00000 3.17636 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 0.00000 -0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54313 -0.00000 -0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 -0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 R29 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 -0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25319 0.00000 -0.00000 0.00000 0.00000 2.25319 A8 1.95706 0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 -0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90906 0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88520 -0.00000 -0.00000 -0.00000 -0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 0.00000 1.91455 A21 1.83689 0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 0.00000 0.00000 1.95704 A23 1.95685 -0.00000 0.00000 -0.00000 0.00000 1.95685 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93523 0.00000 -0.00000 0.00000 0.00000 1.93523 A26 1.84589 0.00000 0.00001 -0.00000 0.00000 1.84589 A27 2.09313 -0.00000 -0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A34 2.08993 0.00000 -0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 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0.00000 2.10977 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00001 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 -0.00617 -0.00000 0.00000 -0.00001 -0.00000 -0.00618 D2 3.08074 0.00000 0.00001 -0.00001 0.00000 3.08074 D3 0.00167 0.00000 0.00001 0.00001 0.00001 0.00168 D4 3.13745 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-0.00000 0.00002 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13930 0.00000 0.00001 0.00000 0.00001 3.13931 D98 -0.00200 0.00000 0.00001 0.00000 0.00001 -0.00200 D99 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 -0.00000 -0.00001 -0.00000 -0.00001 -3.14066 D106 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001277 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-3.452701D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357233 7.722651 2 9 0 -0.350100 7.417907 1.470034 3 9 0 2.952581 10.149521 4.814059 4 8 0 2.730002 5.925617 5.047759 5 1 0 1.785378 5.732441 4.980154 6 7 0 5.158044 6.088343 1.631720 7 7 0 4.905947 8.150152 2.525403 8 7 0 4.745933 7.199231 3.470924 9 7 0 1.882817 7.727779 8.746252 10 7 0 -0.105464 9.146810 15.942409 11 6 0 5.151523 7.433731 1.444363 12 6 0 4.894558 5.980094 2.920740 13 6 0 4.414305 7.548980 4.828277 14 6 0 2.914506 7.317071 5.135124 15 6 0 2.014363 8.094526 4.123238 16 6 0 1.193752 7.391115 3.236283 17 6 0 0.433732 8.105544 2.322888 18 6 0 0.417027 9.501079 2.306778 19 6 0 1.256534 10.198866 3.160322 20 6 0 2.045283 9.486318 4.024117 21 6 0 2.562847 7.842214 6.470922 22 6 0 2.206222 7.121752 7.593391 23 6 0 1.769276 5.504720 9.340512 24 6 0 1.643065 6.851374 9.725522 25 6 0 1.270653 7.321041 11.068358 26 6 0 1.069939 6.427786 12.128669 27 6 0 0.715941 6.893178 13.384870 28 6 0 0.558380 8.268915 13.596031 29 6 0 0.758796 9.171518 12.542620 30 6 0 1.112044 8.695779 11.291310 31 6 0 0.192331 8.753053 14.890444 32 1 0 5.339312 7.900477 0.486687 33 1 0 4.803863 5.067497 3.491724 34 1 0 1.168432 6.308369 3.198784 35 1 0 -0.298979 9.996233 1.650245 36 1 0 2.576904 8.920260 6.596045 37 1 0 1.618808 4.621671 9.947149 38 1 0 1.191414 5.359529 11.987074 39 1 0 0.562275 6.197529 14.202303 40 1 0 0.636430 10.236014 12.709924 41 1 0 1.268463 9.385516 10.469655 42 1 0 4.668248 8.597163 4.970381 43 1 0 4.999014 6.932053 5.514883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060289 0.000000 3 F 5.656094 5.436168 0.000000 4 O 2.785384 4.951169 4.236216 0.000000 5 H 2.799014 4.440946 4.571712 0.966541 0.000000 6 N 6.810316 5.668644 5.611107 4.194186 4.765874 7 N 6.490813 5.410732 3.612626 4.005693 4.648557 8 N 5.286665 5.479136 3.704637 2.858755 3.632373 9 N 2.601584 7.617433 4.740398 4.200519 4.263140 10 N 9.340411 14.577332 11.584353 11.709370 11.636332 11 C 7.241316 5.501705 4.854453 4.595937 5.169830 12 C 5.541091 5.628347 4.973938 3.035207 3.737582 13 C 4.252249 5.830482 2.983228 2.349544 3.199084 14 C 3.323540 4.909246 2.850843 1.406350 1.951922 15 C 4.525840 3.617732 2.362307 2.463949 2.523130 16 C 5.027715 2.346025 3.632032 2.790913 2.478368 17 C 6.311299 1.347070 4.090034 4.177303 3.810463 18 C 7.048708 2.372389 3.624358 5.064263 4.818916 19 C 6.719190 3.629336 2.369358 4.898386 4.851847 20 C 5.545505 4.066881 1.373695 3.767662 3.882415 21 C 2.805918 5.802945 2.867185 2.393048 2.697775 22 C 1.769256 6.642137 4.177215 2.861000 2.989364 23 C 1.680855 8.372363 6.592659 4.419035 4.366330 24 C 2.560234 8.511565 6.059296 4.890799 4.877579 25 C 3.989375 9.734683 7.067208 6.350158 6.313067 26 C 4.673060 10.798303 8.420164 7.290217 7.217799 27 C 6.051783 11.973934 9.437432 8.631340 8.551622 28 C 6.758062 12.189724 9.294725 9.125784 9.064908 29 C 6.313453 11.265299 8.093196 8.402051 8.370902 30 C 5.006614 10.011407 6.888811 7.019509 7.004672 31 C 8.181810 13.497565 10.540523 10.550479 10.482163 32 H 8.287264 5.793897 5.429625 5.613551 6.125527 33 H 4.976107 6.014564 5.568014 2.731029 3.430573 34 H 4.736603 2.554523 4.532853 2.450247 1.971191 35 H 8.040046 2.585122 4.539368 6.106369 5.797651 36 H 3.755796 6.091010 2.197200 3.374687 3.660574 37 H 2.414111 9.140952 7.660593 5.190283 5.092405 38 H 4.382212 10.826879 8.803287 7.130343 7.041930 39 H 6.736180 12.823120 10.462835 9.411623 9.314521 40 H 7.149968 11.629707 8.229016 9.037219 9.019511 41 H 4.964070 9.353310 5.950271 6.595753 6.614135 42 H 4.915424 6.231123 2.319001 3.301507 4.064194 43 H 3.896843 6.723829 3.877002 2.525774 3.471666 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001965 6.929408 6.025437 0.000000 10 N 15.551674 14.357006 13.522835 7.599446 0.000000 11 C 1.358386 1.319930 2.080010 8.005529 15.516568 12 C 1.320119 2.205804 1.345766 6.786869 14.303573 13 C 3.592296 2.430298 1.440385 4.668076 12.103937 14 C 4.337865 3.386813 2.477412 3.778004 11.369502 15 C 4.484993 3.304154 2.947634 4.639404 12.053787 16 C 4.470733 3.855111 3.565090 5.563085 12.892481 17 C 5.183235 4.477020 4.553511 6.595617 13.669906 18 C 5.880451 4.692888 5.039163 6.838126 13.650236 19 C 5.869822 4.233034 4.611962 6.140123 12.897426 20 C 5.192213 3.494979 3.581941 5.041569 12.115555 21 C 5.764459 4.599137 3.765539 2.377534 9.926275 22 C 6.732214 5.833578 4.842610 1.341995 8.896677 23 C 8.440962 7.955044 6.795875 2.303915 7.769460 24 C 8.857027 8.010926 6.990621 1.335865 6.853909 25 C 10.280150 9.321206 8.355442 2.435643 5.383633 26 C 11.270038 10.483521 9.437405 3.713690 4.829004 27 C 12.590337 11.707440 10.706112 4.855402 3.506362 28 C 13.002175 11.894295 11.008979 5.056413 2.591694 29 C 12.161706 10.889751 10.103606 4.214286 3.508009 30 C 10.792429 9.567264 8.752328 2.829917 4.828921 31 C 14.406691 13.246732 12.391735 6.454457 1.162049 32 H 2.151229 2.099168 3.122421 8.955312 16.434058 33 H 2.151089 3.232175 2.132622 6.574168 13.991492 34 H 4.291981 4.220738 3.696783 5.770570 13.117909 35 H 6.712007 5.591527 6.048903 7.762695 14.318691 36 H 6.271089 4.752645 4.175286 2.554831 9.726302 37 H 9.155527 8.850863 7.639648 3.340623 7.706695 38 H 11.112996 10.540804 9.409778 4.073029 5.627616 39 H 13.384789 12.610718 11.561527 5.818417 3.488854 40 H 12.663916 11.238508 10.557897 4.853392 3.490807 41 H 10.203396 8.824317 8.115102 2.468935 5.647627 42 H 4.204847 2.496846 2.051493 4.771966 11.978140 43 H 3.976946 3.229461 2.076825 4.559124 11.819227 11 12 13 14 15 11 C 0.000000 12 C 2.087769 0.000000 13 C 3.465205 2.516097 0.000000 14 C 4.317357 3.257547 1.548332 0.000000 15 C 4.177894 3.769927 2.560160 1.561604 0.000000 16 C 4.344738 3.973225 3.596015 2.563605 1.398169 17 C 4.845687 4.977342 4.736211 3.832049 2.395783 18 C 5.237665 5.729098 5.113401 4.359682 2.798106 19 C 5.075572 5.575900 4.446964 3.866970 2.435110 20 C 4.529566 4.650743 3.164208 2.587569 1.395660 21 C 5.668721 4.637689 2.492421 1.477767 2.424070 22 C 6.825150 5.510372 3.564268 2.565715 3.609025 23 C 8.803968 7.155896 5.615642 4.720324 5.829846 24 C 9.012547 7.591864 5.670047 4.785937 5.750554 25 C 10.377626 9.017456 6.990931 6.156747 7.027523 26 C 11.481535 9.980686 8.107871 7.287176 8.231457 27 C 12.749207 11.304538 9.344691 8.548198 9.429049 28 C 13.017586 11.747468 9.605206 8.834268 9.585620 29 C 12.061810 10.948529 8.689445 7.934548 8.580347 30 C 10.717860 9.578559 7.347848 6.561123 7.249616 31 C 14.392057 13.155762 10.978254 10.229299 10.940118 32 H 1.081786 3.132138 4.452931 5.275226 4.931272 33 H 3.148271 1.080315 2.845327 3.366158 4.164496 34 H 4.495491 3.750878 3.837975 2.795651 2.181873 35 H 6.026340 6.687029 6.189020 5.445068 3.883778 36 H 5.947963 5.246329 2.895074 2.195104 2.667033 37 H 9.627311 7.870596 6.525855 5.665651 6.792284 38 H 11.451355 9.813093 8.150404 7.331455 8.366443 39 H 13.614493 12.086754 10.224329 9.433987 10.358316 40 H 12.455991 11.492286 9.144006 8.431338 8.956330 41 H 10.017161 9.040553 6.715231 5.953583 6.519205 42 H 3.744321 3.331862 1.087828 2.177473 2.830796 43 H 4.104153 2.765270 1.092663 2.153516 3.492300 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809480 2.400062 1.385718 0.000000 20 C 2.394924 2.719892 2.366577 1.369668 0.000000 21 C 3.541299 4.669974 4.969554 4.268528 2.992959 22 C 4.481298 5.646926 6.067181 5.479291 4.284483 23 C 6.414930 7.602303 8.202004 7.777702 6.647809 24 C 6.527129 7.604894 7.972569 7.379495 6.293706 25 C 7.832766 8.820382 9.068987 8.415409 7.410116 26 C 8.945270 9.968599 10.312175 9.730730 8.717206 27 C 10.172023 11.131798 11.384842 10.759237 9.803837 28 C 10.416266 11.275017 11.357176 10.635608 9.762915 29 C 9.485089 10.280316 10.246847 9.451491 8.620849 30 C 8.160409 9.013383 9.047285 8.270012 7.369395 31 C 11.776127 12.586541 12.607882 11.866704 11.047542 32 H 5.000540 5.241984 5.486669 5.394441 5.087133 33 H 4.300855 5.449215 6.348627 6.246945 5.236333 34 H 1.083692 2.129981 3.399071 3.891685 3.398441 35 H 3.395644 2.136356 1.090356 2.177386 3.375032 36 H 3.942003 4.849414 4.837378 3.896460 2.686607 37 H 7.272290 8.465881 9.144844 8.791892 7.676521 38 H 8.983523 10.075275 10.557473 10.066527 9.009338 39 H 11.048846 12.032354 12.346581 11.765119 10.798654 40 H 9.907266 10.605211 10.431381 9.569785 8.831204 41 H 7.503658 8.288844 8.207976 7.354456 6.492964 42 H 4.066174 5.018171 5.097521 4.181096 2.926766 43 H 4.459010 5.692777 6.155196 5.497470 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420360 0.000000 24 C 3.524228 2.221763 1.406285 0.000000 25 C 4.803937 3.604220 2.555992 1.470540 0.000000 26 C 6.019924 4.726677 3.019096 2.506595 1.400874 27 C 7.219031 5.984514 4.403880 3.775200 2.420124 28 C 7.413983 6.329539 5.216942 4.262254 2.791940 29 C 6.472029 5.549004 4.971918 3.755136 2.420684 30 C 5.105834 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743635 6.621191 5.691875 4.221585 32 H 6.597213 7.805633 9.842511 10.005944 11.351718 33 H 4.647239 5.271753 6.603651 7.213397 8.658373 34 H 3.873495 4.588155 6.223157 6.566463 7.935121 35 H 6.005728 7.061136 9.142842 8.880977 9.915707 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240821 2.943623 38 H 6.202619 4.841458 2.712802 2.746672 2.167451 39 H 8.153621 6.872734 5.057059 4.651579 3.403776 40 H 6.954603 6.192074 5.917889 4.623393 3.405004 41 H 4.477397 3.778481 4.072635 2.667572 2.149537 42 H 2.693378 3.888263 6.088127 5.900074 7.096299 43 H 2.770796 3.486526 5.206143 5.385014 6.700229 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401618 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449502 1.429645 2.451178 3.715228 32 H 12.487278 13.738753 13.958795 12.959251 11.629367 33 H 9.507334 10.859031 11.417979 10.729598 9.360956 34 H 8.931226 10.212889 10.598050 9.781242 8.437528 35 H 11.153704 12.180329 12.100434 10.974646 9.830172 36 H 6.252463 7.325325 7.314267 6.223375 4.923588 37 H 2.884846 4.218156 5.266995 5.308219 4.319946 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300307 9.451344 9.560366 8.541223 7.253306 43 H 7.709350 8.960073 9.317263 8.507863 7.182365 31 32 33 34 35 31 C 0.000000 32 H 15.319482 0.000000 33 H 12.836681 4.164460 0.000000 34 H 11.984330 5.223650 3.852523 0.000000 35 H 13.307507 6.126694 7.329561 4.260470 0.000000 36 H 8.631987 6.781969 5.425858 4.510781 5.821456 37 H 6.598433 10.681435 7.212202 6.970525 10.069877 38 H 4.576432 12.486808 9.236127 8.839393 11.426737 39 H 2.672284 14.623209 11.575169 11.020759 13.142528 40 H 2.674148 13.303358 11.360294 10.303941 11.101755 41 H 4.593631 10.882867 8.935092 7.895848 8.978410 42 H 10.884199 4.586852 3.829277 4.541569 6.136289 43 H 10.692118 5.131901 2.758229 4.519586 7.238325 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607691 2.210971 0.000000 39 H 8.326293 4.658962 2.450571 0.000000 40 H 6.547989 6.333943 4.960910 4.306049 0.000000 41 H 4.115014 4.805203 4.303146 4.959297 2.478228 42 H 2.668500 7.061999 8.473761 10.384875 8.879296 43 H 3.314890 6.033957 7.672021 9.782404 9.039740 41 42 43 41 H 0.000000 42 H 6.513221 0.000000 43 H 6.669802 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167463 0.0585088 0.0553873 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 2805.6474260233 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000314 -0.000171 0.000090 Rot= 1.000000 0.000003 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0070 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 0.000000223 -0.000000026 0.000000695 2 9 -0.000001503 -0.000000499 0.000000730 3 9 -0.000000184 -0.000000046 -0.000000240 4 8 -0.000000973 -0.000000382 0.000000079 5 1 -0.000000274 -0.000000108 0.000000203 6 7 -0.000001876 -0.000000329 -0.000000746 7 7 -0.000000367 -0.000000842 -0.000001078 8 7 -0.000001734 -0.000000564 -0.000000349 9 7 0.000000746 0.000000008 -0.000000190 10 7 0.000002535 0.000000894 0.000000683 11 6 -0.000001569 0.000000071 -0.000001464 12 6 -0.000000593 -0.000000580 -0.000000477 13 6 -0.000000777 -0.000000518 -0.000000573 14 6 -0.000000804 0.000000367 0.000000299 15 6 -0.000000572 -0.000000451 -0.000000608 16 6 -0.000000710 -0.000000023 0.000000273 17 6 -0.000001682 -0.000000279 0.000000209 18 6 -0.000001145 -0.000000483 0.000000291 19 6 -0.000000814 -0.000000153 0.000000141 20 6 -0.000001353 -0.000000554 -0.000000046 21 6 -0.000000063 -0.000000423 -0.000000160 22 6 0.000000125 0.000000394 -0.000000040 23 6 0.000000638 0.000000301 -0.000000138 24 6 0.000000724 0.000000169 0.000000558 25 6 0.000001140 0.000000400 0.000000418 26 6 0.000001528 0.000000334 0.000000124 27 6 0.000001706 0.000000689 0.000000796 28 6 0.000001903 0.000000531 0.000000457 29 6 0.000001580 0.000000734 0.000000279 30 6 0.000001293 0.000000286 0.000000133 31 6 0.000002310 0.000000604 0.000000181 32 1 -0.000001811 -0.000000615 -0.000000981 33 1 -0.000001038 -0.000000170 -0.000000376 34 1 -0.000001083 -0.000000273 0.000000614 35 1 -0.000001444 -0.000000525 0.000000453 36 1 -0.000000136 -0.000000002 -0.000000349 37 1 0.000000805 0.000000226 0.000000359 38 1 0.000001320 0.000000558 0.000000563 39 1 0.000002039 0.000000689 0.000000509 40 1 0.000001699 0.000000476 0.000000174 41 1 0.000001021 0.000000331 0.000000109 42 1 -0.000000605 -0.000000256 -0.000000884 43 1 -0.000000226 0.000000037 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000000827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000147 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 23 24 25 27 DE= -3.58D-10 DEPred=-3.45D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00253 0.00502 0.00663 0.00855 Eigenvalues --- 0.01155 0.01494 0.01541 0.01713 0.01795 Eigenvalues --- 0.01822 0.01848 0.01891 0.02047 0.02075 Eigenvalues --- 0.02081 0.02138 0.02143 0.02163 0.02175 Eigenvalues --- 0.02179 0.02183 0.02210 0.02215 0.02240 Eigenvalues --- 0.02326 0.02349 0.02407 0.02451 0.02503 Eigenvalues --- 0.02539 0.03692 0.04748 0.04986 0.05468 Eigenvalues --- 0.05576 0.06272 0.06650 0.07122 0.07392 Eigenvalues --- 0.07629 0.08493 0.09423 0.11451 0.12744 Eigenvalues --- 0.14922 0.15675 0.15857 0.15907 0.15985 Eigenvalues --- 0.15999 0.16006 0.16017 0.16027 0.16072 Eigenvalues --- 0.16173 0.16261 0.18817 0.21708 0.22043 Eigenvalues --- 0.22628 0.23007 0.23430 0.23646 0.23728 Eigenvalues --- 0.23814 0.23950 0.24210 0.24651 0.24988 Eigenvalues --- 0.25034 0.25199 0.25488 0.25840 0.26171 Eigenvalues --- 0.27654 0.28358 0.32299 0.33266 0.34369 Eigenvalues --- 0.34707 0.34874 0.34983 0.35240 0.35326 Eigenvalues --- 0.35370 0.35401 0.35448 0.35532 0.35763 Eigenvalues --- 0.35832 0.35925 0.36363 0.36886 0.40027 Eigenvalues --- 0.40550 0.40773 0.41139 0.41855 0.42484 Eigenvalues --- 0.43257 0.44201 0.45027 0.45674 0.45791 Eigenvalues --- 0.46606 0.46731 0.46808 0.47345 0.48624 Eigenvalues --- 0.49174 0.51272 0.51673 0.52312 0.52475 Eigenvalues --- 0.53970 0.54469 0.54660 0.55942 0.57470 Eigenvalues --- 0.60166 0.66299 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.94989633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06106 -0.06106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002773 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 3.34341 0.00000 -0.00000 0.00000 0.00000 3.34341 R2 3.17636 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 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1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 -0.00000 0.00000 0.00000 2.11305 A7 2.25319 0.00000 0.00000 0.00000 0.00000 2.25319 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 -0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 -0.00000 -0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 -0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 0.00000 0.00000 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-0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.672151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357232 7.722657 2 9 0 -0.350058 7.417888 1.469976 3 9 0 2.952545 10.149522 4.814064 4 8 0 2.729979 5.925616 5.047764 5 1 0 1.785355 5.732439 4.980154 6 7 0 5.158039 6.088364 1.631727 7 7 0 4.905958 8.150167 2.525426 8 7 0 4.745922 7.199240 3.470937 9 7 0 1.882802 7.727777 8.746257 10 7 0 -0.105432 9.146811 15.942426 11 6 0 5.151535 7.433753 1.444381 12 6 0 4.894542 5.980106 2.920744 13 6 0 4.414283 7.548982 4.828290 14 6 0 2.914481 7.317072 5.135125 15 6 0 2.014351 8.094522 4.123224 16 6 0 1.193762 7.391107 3.236254 17 6 0 0.433756 8.105530 2.322843 18 6 0 0.417048 9.501065 2.306728 19 6 0 1.256533 10.198857 3.160291 20 6 0 2.045265 9.486314 4.024105 21 6 0 2.562816 7.842215 6.470922 22 6 0 2.206204 7.121751 7.593394 23 6 0 1.769281 5.504719 9.340521 24 6 0 1.643063 6.851372 9.725529 25 6 0 1.270658 7.321038 11.068368 26 6 0 1.069928 6.427783 12.128676 27 6 0 0.715937 6.893176 13.384878 28 6 0 0.558399 8.268915 13.596045 29 6 0 0.758829 9.171518 12.542637 30 6 0 1.112069 8.695778 11.291325 31 6 0 0.192357 8.753053 14.890459 32 1 0 5.339337 7.900507 0.486711 33 1 0 4.803833 5.067506 3.491720 34 1 0 1.168449 6.308360 3.198757 35 1 0 -0.298943 9.996215 1.650176 36 1 0 2.576861 8.920261 6.596042 37 1 0 1.618825 4.621669 9.947159 38 1 0 1.191384 5.359525 11.987077 39 1 0 0.562260 6.197526 14.202309 40 1 0 0.636479 10.236016 12.709944 41 1 0 1.268499 9.385516 10.469673 42 1 0 4.668224 8.597165 4.970400 43 1 0 4.998987 6.932054 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060325 0.000000 3 F 5.656092 5.436169 0.000000 4 O 2.785382 4.951168 4.236217 0.000000 5 H 2.799024 4.440954 4.571711 0.966541 0.000000 6 N 6.810317 5.668591 5.611103 4.194195 4.765883 7 N 6.490813 5.410721 3.612632 4.005708 4.648576 8 N 5.286659 5.479111 3.704640 2.858763 3.632381 9 N 2.601584 7.617478 4.740395 4.200517 4.263145 10 N 9.340412 14.577408 11.584347 11.709369 11.636341 11 C 7.241319 5.501675 4.854454 4.595952 5.169847 12 C 5.541088 5.628301 4.973936 3.035213 3.737586 13 C 4.252236 5.830471 2.983235 2.349545 3.199085 14 C 3.323540 4.909245 2.850843 1.406350 1.951922 15 C 4.525855 3.617732 2.362307 2.463950 2.523133 16 C 5.027742 2.346025 3.632032 2.790913 2.478376 17 C 6.311330 1.347070 4.090035 4.177303 3.810471 18 C 7.048738 2.372390 3.624359 5.064263 4.818922 19 C 6.719210 3.629337 2.369359 4.898386 4.851849 20 C 5.545515 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802960 2.867182 2.393047 2.697775 22 C 1.769256 6.642170 4.177211 2.860998 2.989368 23 C 1.680855 8.372412 6.592656 4.419033 4.366339 24 C 2.560235 8.511618 6.059293 4.890798 4.877586 25 C 3.989375 9.734744 7.067205 6.350157 6.313075 26 C 4.673061 10.798359 8.420162 7.290216 7.217805 27 C 6.051785 11.973995 9.437429 8.631339 8.551629 28 C 6.758063 12.189794 9.294719 9.125783 9.064917 29 C 6.313453 11.265375 8.093189 8.402049 8.370912 30 C 5.006614 10.011479 6.888805 7.019507 7.004682 31 C 8.181812 13.497639 10.540517 10.550478 10.482171 32 H 8.287269 5.793871 5.429625 5.613568 6.125547 33 H 4.976101 6.014510 5.568011 2.731024 3.430565 34 H 4.736629 2.554525 4.532852 2.450244 1.971201 35 H 8.040082 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091020 2.197195 3.374686 3.660571 37 H 2.414110 9.141005 7.660590 5.190281 5.092414 38 H 4.382215 10.826926 8.803288 7.130344 7.041935 39 H 6.736182 12.823178 10.462833 9.411622 9.314527 40 H 7.149968 11.629789 8.229008 9.037217 9.019522 41 H 4.964070 9.353386 5.950263 6.595751 6.614147 42 H 4.915408 6.231116 2.319010 3.301507 4.064194 43 H 3.896822 6.723817 3.877009 2.525773 3.471665 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929403 6.025430 0.000000 10 N 15.551666 14.356992 13.522821 7.599446 0.000000 11 C 1.358386 1.319929 2.080012 8.005527 15.516558 12 C 1.320120 2.205804 1.345766 6.786865 14.303565 13 C 3.592296 2.430299 1.440385 4.668065 12.103921 14 C 4.337865 3.386821 2.477414 3.778004 11.369502 15 C 4.484975 3.304156 2.947624 4.639423 12.053810 16 C 4.470697 3.855107 3.565071 5.563116 12.892526 17 C 5.183189 4.477011 4.553489 6.595657 13.669969 18 C 5.880404 4.692874 5.039140 6.838167 13.650302 19 C 5.869788 4.233024 4.611946 6.140153 12.897470 20 C 5.192195 3.494981 3.581934 5.041584 12.115574 21 C 5.764458 4.599140 3.765538 2.377534 9.926274 22 C 6.732213 5.833576 4.842604 1.341995 8.896677 23 C 8.440961 7.955040 6.795866 2.303915 7.769462 24 C 8.857024 8.010920 6.990613 1.335865 6.853910 25 C 10.280147 9.321198 8.355433 2.435643 5.383633 26 C 11.270039 10.483518 9.437399 3.713691 4.829004 27 C 12.590336 11.707434 10.706105 4.855403 3.506361 28 C 13.002169 11.894284 11.008967 5.056413 2.591694 29 C 12.161696 10.889736 10.103590 4.214285 3.508009 30 C 10.792419 9.567250 8.752313 2.829916 4.828921 31 C 14.406684 13.246719 12.391722 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955310 16.434047 33 H 2.151090 3.232174 2.132621 6.574163 13.991486 34 H 4.291947 4.220735 3.696764 5.770598 13.117952 35 H 6.711951 5.591507 6.048876 7.762744 14.318776 36 H 6.271087 4.752647 4.175286 2.554831 9.726301 37 H 9.155525 8.850857 7.639637 3.340622 7.706698 38 H 11.113003 10.540806 9.409778 4.073032 5.627615 39 H 13.384791 12.610714 11.561522 5.818419 3.488854 40 H 12.663902 11.238489 10.557878 4.853390 3.490808 41 H 10.203383 8.824300 8.115083 2.468933 5.647627 42 H 4.204847 2.496843 2.051492 4.771950 11.978116 43 H 3.976950 3.229459 2.076827 4.559107 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465207 2.516098 0.000000 14 C 4.317362 3.257545 1.548333 0.000000 15 C 4.177886 3.769909 2.560157 1.561604 0.000000 16 C 4.344720 3.973190 3.596006 2.563604 1.398168 17 C 4.845660 4.977301 4.736202 3.832048 2.395783 18 C 5.237632 5.729059 5.113393 4.359682 2.798106 19 C 5.075548 5.575873 4.446959 3.866969 2.435109 20 C 4.529558 4.650729 3.164209 2.587569 1.395659 21 C 5.668723 4.637689 2.492419 1.477768 2.424079 22 C 6.825150 5.510369 3.564258 2.565715 3.609040 23 C 8.803967 7.155891 5.615627 4.720324 5.829865 24 C 9.012545 7.591859 5.670033 4.785937 5.750574 25 C 10.377622 9.017451 6.990917 6.156748 7.027545 26 C 11.481535 9.980686 8.107862 7.287178 8.231477 27 C 12.749205 11.304536 9.344680 8.548199 9.429070 28 C 13.017578 11.747461 9.605190 8.834268 9.585643 29 C 12.061798 10.948518 8.689425 7.934547 8.580371 30 C 10.717849 9.578549 7.347828 6.561122 7.249641 31 C 14.392047 13.155754 10.978238 10.229299 10.940141 32 H 1.081786 3.132140 4.452932 5.275232 4.931268 33 H 3.148272 1.080315 2.845327 3.366151 4.164472 34 H 4.495478 3.750841 3.837962 2.795648 2.181871 35 H 6.026298 6.686984 6.189011 5.445068 3.883778 36 H 5.947962 5.246329 2.895077 2.195104 2.667038 37 H 9.627310 7.870590 6.525838 5.665650 6.792302 38 H 11.451361 9.813098 8.150401 7.331460 8.366461 39 H 13.614493 12.086755 10.224321 9.433989 10.358335 40 H 12.455975 11.492272 9.143983 8.431335 8.956355 41 H 10.017147 9.040538 6.715208 5.953581 6.519232 42 H 3.744319 3.331862 1.087828 2.177473 2.830795 43 H 4.104155 2.765276 1.092663 2.153517 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541311 4.669989 4.969569 4.268538 2.992964 22 C 4.481324 5.646956 6.067211 5.479312 4.284493 23 C 6.414963 7.602345 8.202046 7.777730 6.647822 24 C 6.527165 7.604940 7.972616 7.379527 6.293721 25 C 7.832805 8.820434 9.069041 8.415446 7.410134 26 C 8.945306 9.968647 10.312224 9.730763 8.717222 27 C 10.172061 11.131849 11.384895 10.759274 9.803854 28 C 10.416310 11.275075 11.357238 10.635649 9.762934 29 C 9.485136 10.280379 10.246914 9.451537 8.620870 30 C 8.160454 9.013444 9.047349 8.270057 7.369416 31 C 11.776172 12.586602 12.607946 11.866747 11.047561 32 H 5.000527 5.241960 5.486637 5.394417 5.087126 33 H 4.300813 5.449169 6.348585 6.246915 5.236315 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136356 1.090356 2.177387 3.375033 36 H 3.942011 4.849424 4.837389 3.896468 2.686610 37 H 7.272325 8.465925 9.144887 8.791921 7.676535 38 H 8.983554 10.075316 10.557515 10.066556 9.009352 39 H 11.048882 12.032402 12.346631 11.765153 10.798669 40 H 9.907315 10.605279 10.431453 9.569834 8.831225 41 H 7.503707 8.288909 8.208044 7.354505 6.492987 42 H 4.066168 5.018165 5.097517 4.181095 2.926769 43 H 4.459001 5.692768 6.155189 5.497468 4.179855 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506596 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413983 6.329539 5.216944 4.262255 2.791941 29 C 6.472027 5.549004 4.971919 3.755136 2.420684 30 C 5.105832 4.165260 3.797424 2.476995 1.401702 31 C 8.794164 7.743636 6.621192 5.691875 4.221585 32 H 6.597215 7.805634 9.842512 10.005943 11.351714 33 H 4.647236 5.271748 6.603645 7.213392 8.658368 34 H 3.873504 4.588177 6.223190 6.566496 7.935159 35 H 6.005745 7.061171 9.142893 8.881034 9.915773 36 H 1.085373 2.089673 4.455365 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841462 2.712805 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403776 40 H 6.954600 6.192073 5.917891 4.623393 3.405004 41 H 4.477393 3.778480 4.072635 2.667571 2.149537 42 H 2.693373 3.888249 6.088107 5.900055 7.096279 43 H 2.770795 3.486511 5.206118 5.384993 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487278 13.738750 13.958787 12.959239 11.629357 33 H 9.507334 10.859030 11.417973 10.729588 9.360946 34 H 8.931260 10.212925 10.598091 9.781286 8.437571 35 H 11.153765 12.180397 12.100512 10.974730 9.830251 36 H 6.252466 7.325327 7.314266 6.223372 4.923586 37 H 2.884849 4.218159 5.266999 5.308223 4.319948 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300292 9.451327 9.560343 8.541195 7.253279 43 H 7.709334 8.960056 9.317239 8.507834 7.182336 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984372 5.223642 3.852475 0.000000 35 H 13.307589 6.126650 7.329514 4.260471 0.000000 36 H 8.631986 6.781968 5.425858 4.510786 5.821470 37 H 6.598437 10.681436 7.212194 6.970559 10.069931 38 H 4.576431 12.486814 9.236133 8.839422 11.426789 39 H 2.672284 14.623208 11.575171 11.020794 13.142593 40 H 2.674148 13.303342 11.360281 10.303987 11.101846 41 H 4.593630 10.882854 8.935078 7.895893 8.978494 42 H 10.884175 4.586850 3.829279 4.541560 6.136283 43 H 10.692094 5.131902 2.758238 4.519572 7.238317 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210974 0.000000 39 H 8.326296 4.658965 2.450570 0.000000 40 H 6.547984 6.333947 4.960909 4.306049 0.000000 41 H 4.115009 4.805205 4.303146 4.959297 2.478228 42 H 2.668501 7.061978 8.473753 10.384861 8.879265 43 H 3.314896 6.033929 7.672013 9.782390 9.039708 41 42 43 41 H 0.000000 42 H 6.513189 0.000000 43 H 6.669768 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167482 0.0585085 0.0553871 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 2805.6469450346 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000020 -0.000012 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2670 594. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0070 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 0.000000206 -0.000000012 0.000000347 2 9 -0.000001414 -0.000000373 0.000000701 3 9 -0.000000591 -0.000000213 -0.000000270 4 8 -0.000000525 -0.000000295 -0.000000152 5 1 -0.000000639 -0.000000129 0.000000257 6 7 -0.000001376 -0.000000614 -0.000000737 7 7 -0.000000955 -0.000000298 -0.000000886 8 7 -0.000001032 -0.000000548 -0.000000875 9 7 0.000000594 0.000000131 -0.000000250 10 7 0.000002604 0.000000830 0.000000499 11 6 -0.000001746 -0.000000339 -0.000000625 12 6 -0.000001254 -0.000000429 -0.000000691 13 6 -0.000000846 -0.000000360 -0.000000531 14 6 -0.000000517 0.000000187 0.000000138 15 6 -0.000000641 -0.000000570 0.000000053 16 6 -0.000000962 -0.000000188 0.000000257 17 6 -0.000001485 -0.000000330 0.000000309 18 6 -0.000001271 -0.000000513 0.000000470 19 6 -0.000000955 -0.000000306 0.000000167 20 6 -0.000000609 -0.000000120 -0.000000505 21 6 -0.000000099 -0.000000241 -0.000000447 22 6 0.000000139 0.000000282 0.000000383 23 6 0.000000626 0.000000310 0.000000011 24 6 0.000000690 0.000000199 0.000000637 25 6 0.000001199 0.000000456 0.000000218 26 6 0.000001516 0.000000501 0.000000143 27 6 0.000001764 0.000000816 0.000000599 28 6 0.000001951 0.000000514 0.000000282 29 6 0.000001584 0.000000530 0.000000354 30 6 0.000001296 0.000000217 0.000000121 31 6 0.000002171 0.000000754 0.000000536 32 1 -0.000001786 -0.000000644 -0.000000939 33 1 -0.000001057 -0.000000327 -0.000000446 34 1 -0.000001111 -0.000000331 0.000000511 35 1 -0.000001497 -0.000000427 0.000000423 36 1 -0.000000087 0.000000010 -0.000000219 37 1 0.000000804 0.000000191 0.000000453 38 1 0.000001371 0.000000391 0.000000447 39 1 0.000002023 0.000000655 0.000000562 40 1 0.000001679 0.000000515 0.000000199 41 1 0.000001031 0.000000346 0.000000074 42 1 -0.000000568 -0.000000162 -0.000000886 43 1 -0.000000222 -0.000000068 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002604 RMS 0.000000802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000066 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 23 24 25 28 DE= -3.46D-11 DEPred=-2.67D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00269 0.00504 0.00603 0.00759 Eigenvalues --- 0.01173 0.01503 0.01550 0.01710 0.01796 Eigenvalues --- 0.01826 0.01888 0.01908 0.02050 0.02075 Eigenvalues --- 0.02081 0.02138 0.02139 0.02143 0.02179 Eigenvalues --- 0.02181 0.02183 0.02209 0.02215 0.02239 Eigenvalues --- 0.02330 0.02355 0.02408 0.02454 0.02503 Eigenvalues --- 0.02546 0.03669 0.04765 0.04997 0.05497 Eigenvalues --- 0.05810 0.06283 0.06653 0.07150 0.07425 Eigenvalues --- 0.07626 0.08493 0.09462 0.11396 0.12700 Eigenvalues --- 0.14803 0.15695 0.15877 0.15895 0.15920 Eigenvalues --- 0.15999 0.16006 0.16014 0.16024 0.16075 Eigenvalues --- 0.16204 0.16251 0.18717 0.21685 0.22036 Eigenvalues --- 0.22650 0.22968 0.23269 0.23655 0.23738 Eigenvalues --- 0.23821 0.23965 0.24200 0.24701 0.24922 Eigenvalues --- 0.25049 0.25175 0.25490 0.25847 0.26200 Eigenvalues --- 0.27665 0.28382 0.32343 0.32867 0.34383 Eigenvalues --- 0.34542 0.34837 0.34979 0.35242 0.35326 Eigenvalues --- 0.35367 0.35389 0.35448 0.35533 0.35770 Eigenvalues --- 0.35852 0.35898 0.36448 0.37216 0.40033 Eigenvalues --- 0.40529 0.40889 0.41184 0.41863 0.42487 Eigenvalues --- 0.43022 0.44122 0.45182 0.45705 0.45832 Eigenvalues --- 0.46610 0.46792 0.46827 0.47354 0.48647 Eigenvalues --- 0.49181 0.51286 0.51783 0.52275 0.52498 Eigenvalues --- 0.53771 0.54442 0.55278 0.55916 0.57394 Eigenvalues --- 0.60116 0.65458 1.26885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.42707012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29625771D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001086 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25319 0.00000 0.00000 0.00000 0.00000 2.25319 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99483 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 -0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31329 D8 0.00213 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.10054 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 0.00000 0.00000 0.00000 0.00000 2.23851 D50 -0.89600 0.00000 0.00000 0.00000 0.00000 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06094 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03407 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00001 0.00001 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00002 -0.00002 -3.09280 D80 0.04962 -0.00000 0.00000 -0.00002 -0.00002 0.04961 D81 0.05909 -0.00000 0.00000 -0.00002 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D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.449727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357232 7.722660 2 9 0 -0.350060 7.417877 1.469980 3 9 0 2.952541 10.149522 4.814064 4 8 0 2.729984 5.925616 5.047766 5 1 0 1.785361 5.732436 4.980155 6 7 0 5.158033 6.088371 1.631723 7 7 0 4.905965 8.150173 2.525427 8 7 0 4.745921 7.199244 3.470935 9 7 0 1.882804 7.727777 8.746258 10 7 0 -0.105436 9.146812 15.942425 11 6 0 5.151538 7.433761 1.444381 12 6 0 4.894534 5.980111 2.920740 13 6 0 4.414283 7.548986 4.828289 14 6 0 2.914482 7.317072 5.135126 15 6 0 2.014351 8.094519 4.123224 16 6 0 1.193761 7.391101 3.236257 17 6 0 0.433753 8.105523 2.322845 18 6 0 0.417044 9.501057 2.306729 19 6 0 1.256529 10.198852 3.160289 20 6 0 2.045264 9.486310 4.024102 21 6 0 2.562818 7.842215 6.470923 22 6 0 2.206208 7.121751 7.593395 23 6 0 1.769287 5.504719 9.340522 24 6 0 1.643066 6.851371 9.725531 25 6 0 1.270659 7.321038 11.068369 26 6 0 1.069911 6.427782 12.128672 27 6 0 0.715919 6.893175 13.384874 28 6 0 0.558397 8.268915 13.596044 29 6 0 0.758846 9.171520 12.542641 30 6 0 1.112086 8.695779 11.291329 31 6 0 0.192354 8.753054 14.890458 32 1 0 5.339345 7.900515 0.486712 33 1 0 4.803818 5.067511 3.491714 34 1 0 1.168449 6.308354 3.198763 35 1 0 -0.298948 9.996205 1.650176 36 1 0 2.576860 8.920261 6.596041 37 1 0 1.618835 4.621668 9.947161 38 1 0 1.191352 5.359523 11.987070 39 1 0 0.562227 6.197525 14.202301 40 1 0 0.636509 10.236019 12.709951 41 1 0 1.268531 9.385518 10.469681 42 1 0 4.668221 8.597170 4.970397 43 1 0 4.998991 6.932061 5.514898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060324 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785382 4.951168 4.236216 0.000000 5 H 2.799025 4.440953 4.571710 0.966541 0.000000 6 N 6.810317 5.668584 5.611099 4.194194 4.765879 7 N 6.490816 5.410732 3.612633 4.005714 4.648581 8 N 5.286660 5.479110 3.704638 2.858763 3.632380 9 N 2.601584 7.617476 4.740394 4.200517 4.263146 10 N 9.340412 14.577404 11.584346 11.709368 11.636341 11 C 7.241321 5.501681 4.854452 4.595956 5.169850 12 C 5.541087 5.628289 4.973932 3.035208 3.737578 13 C 4.252237 5.830471 2.983233 2.349545 3.199085 14 C 3.323540 4.909246 2.850842 1.406350 1.951922 15 C 4.525856 3.617732 2.362307 2.463950 2.523133 16 C 5.027741 2.346025 3.632033 2.790913 2.478375 17 C 6.311330 1.347070 4.090036 4.177303 3.810469 18 C 7.048738 2.372390 3.624359 5.064263 4.818921 19 C 6.719211 3.629337 2.369359 4.898386 4.851849 20 C 5.545516 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802960 2.867182 2.393046 2.697775 22 C 1.769256 6.642169 4.177211 2.860998 2.989370 23 C 1.680854 8.372410 6.592656 4.419033 4.366339 24 C 2.560235 8.511615 6.059293 4.890797 4.877587 25 C 3.989375 9.734740 7.067205 6.350157 6.313076 26 C 4.673061 10.798348 8.420162 7.290215 7.217802 27 C 6.051785 11.973985 9.437429 8.631338 8.551627 28 C 6.758063 12.189791 9.294719 9.125783 9.064917 29 C 6.313454 11.265378 8.093188 8.402049 8.370915 30 C 5.006614 10.011483 6.888803 7.019507 7.004686 31 C 8.181812 13.497634 10.540516 10.550477 10.482172 32 H 8.287272 5.793884 5.429626 5.613573 6.125552 33 H 4.976096 6.014489 5.568004 2.731012 3.430548 34 H 4.736626 2.554526 4.532852 2.450243 1.971197 35 H 8.040082 2.585122 4.539369 6.106369 5.797657 36 H 3.755796 6.091019 2.197195 3.374686 3.660571 37 H 2.414109 9.141003 7.660589 5.190280 5.092415 38 H 4.382215 10.826909 8.803289 7.130343 7.041930 39 H 6.736181 12.823163 10.462833 9.411621 9.314523 40 H 7.149968 11.629797 8.229005 9.037217 9.019527 41 H 4.964070 9.353398 5.950260 6.595751 6.614153 42 H 4.915410 6.231115 2.319007 3.301507 4.064194 43 H 3.896824 6.723818 3.877007 2.525775 3.471666 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929406 6.025431 0.000000 10 N 15.551667 14.356993 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516559 12 C 1.320119 2.205804 1.345766 6.786864 14.303565 13 C 3.592296 2.430298 1.440385 4.668066 12.103922 14 C 4.337863 3.386826 2.477414 3.778004 11.369501 15 C 4.484969 3.304162 2.947622 4.639423 12.053809 16 C 4.470692 3.855117 3.565070 5.563115 12.892523 17 C 5.183182 4.477020 4.553487 6.595656 13.669966 18 C 5.880395 4.692881 5.039137 6.838166 13.650299 19 C 5.869779 4.233027 4.611941 6.140153 12.897470 20 C 5.192187 3.494982 3.581929 5.041586 12.115576 21 C 5.764457 4.599143 3.765538 2.377533 9.926273 22 C 6.732212 5.833579 4.842605 1.341995 8.896677 23 C 8.440962 7.955043 6.795867 2.303915 7.769462 24 C 8.857025 8.010923 6.990614 1.335865 6.853910 25 C 10.280147 9.321200 8.355434 2.435643 5.383633 26 C 11.270043 10.483523 9.437404 3.713691 4.829004 27 C 12.590339 11.707439 10.706109 4.855403 3.506361 28 C 13.002170 11.894285 11.008968 5.056413 2.591694 29 C 12.161693 10.889734 10.103587 4.214285 3.508009 30 C 10.792417 9.567248 8.752310 2.829915 4.828921 31 C 14.406685 13.246720 12.391723 6.454457 1.162049 32 H 2.151230 2.099168 3.122422 8.955312 16.434048 33 H 2.151090 3.232175 2.132621 6.574160 13.991486 34 H 4.291945 4.220747 3.696765 5.770594 13.117947 35 H 6.711941 5.591513 6.048873 7.762743 14.318774 36 H 6.271086 4.752649 4.175286 2.554831 9.726300 37 H 9.155526 8.850860 7.639638 3.340623 7.706699 38 H 11.113010 10.540815 9.409787 4.073033 5.627615 39 H 13.384796 12.610721 11.561528 5.818419 3.488854 40 H 12.663897 11.238485 10.557873 4.853389 3.490808 41 H 10.203377 8.824295 8.115077 2.468932 5.647627 42 H 4.204846 2.496839 2.051491 4.771952 11.978118 43 H 3.976953 3.229456 2.076828 4.559109 11.819205 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317364 3.257541 1.548333 0.000000 15 C 4.177888 3.769900 2.560156 1.561604 0.000000 16 C 4.344725 3.973180 3.596005 2.563604 1.398168 17 C 4.845664 4.977290 4.736201 3.832049 2.395783 18 C 5.237633 5.729048 5.113391 4.359682 2.798106 19 C 5.075546 5.575862 4.446957 3.866969 2.435109 20 C 4.529555 4.650719 3.164206 2.587569 1.395659 21 C 5.668724 4.637686 2.492419 1.477767 2.424080 22 C 6.825152 5.510367 3.564259 2.565714 3.609041 23 C 8.803969 7.155891 5.615628 4.720323 5.829865 24 C 9.012546 7.591859 5.670034 4.785937 5.750574 25 C 10.377624 9.017451 6.990918 6.156748 7.027545 26 C 11.481539 9.980689 8.107867 7.287178 8.231474 27 C 12.749209 11.304540 9.344685 8.548199 9.429067 28 C 13.017579 11.747461 9.605191 8.834268 9.585643 29 C 12.061796 10.948515 8.689423 7.934546 8.580373 30 C 10.717847 9.578545 7.347825 6.561121 7.249643 31 C 14.392048 13.155754 10.978239 10.229298 10.940141 32 H 1.081786 3.132139 4.452931 5.275236 4.931272 33 H 3.148272 1.080315 2.845327 3.366143 4.164458 34 H 4.495487 3.750833 3.837963 2.795648 2.181871 35 H 6.026299 6.686972 6.189009 5.445068 3.883777 36 H 5.947963 5.246326 2.895077 2.195103 2.667038 37 H 9.627312 7.870589 6.525839 5.665650 6.792302 38 H 11.451368 9.813105 8.150410 7.331461 8.366457 39 H 13.614499 12.086760 10.224328 9.433989 10.358332 40 H 12.455971 11.492266 9.143978 8.431334 8.956358 41 H 10.017142 9.040532 6.715200 5.953579 6.519236 42 H 3.744316 3.331863 1.087828 2.177472 2.830793 43 H 4.104154 2.765280 1.092663 2.153517 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541311 4.669989 4.969569 4.268539 2.992966 22 C 4.481323 5.646955 6.067211 5.479313 4.284495 23 C 6.414961 7.602343 8.202045 7.777731 6.647824 24 C 6.527163 7.604938 7.972614 7.379528 6.293723 25 C 7.832803 8.820431 9.069039 8.415446 7.410136 26 C 8.945299 9.968638 10.312217 9.730760 8.717222 27 C 10.172055 11.131841 11.384888 10.759270 9.803854 28 C 10.416307 11.275072 11.357236 10.635649 9.762935 29 C 9.485137 10.280382 10.246917 9.451541 8.620874 30 C 8.160456 9.013448 9.047353 8.270061 7.369420 31 C 11.776168 12.586599 12.607943 11.866746 11.047562 32 H 5.000536 5.241970 5.486643 5.394419 5.087126 33 H 4.300795 5.449150 6.348568 6.246900 5.236301 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942010 4.849424 4.837389 3.896468 2.686611 37 H 7.272323 8.465923 9.144886 8.791921 7.676537 38 H 8.983544 10.075302 10.557503 10.066550 9.009351 39 H 11.048872 12.032391 12.346620 11.765148 10.798668 40 H 9.907319 10.605286 10.431460 9.569841 8.831230 41 H 7.503713 8.288919 8.208055 7.354513 6.492993 42 H 4.066167 5.018163 5.097514 4.181090 2.926764 43 H 4.459002 5.692768 6.155188 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506596 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216944 4.262255 2.791941 29 C 6.472026 5.549004 4.971920 3.755136 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597217 7.805637 9.842515 10.005946 11.351716 33 H 4.647230 5.271743 6.603642 7.213389 8.658366 34 H 3.873502 4.588175 6.223186 6.566492 7.935154 35 H 6.005745 7.061172 9.142892 8.881033 9.915772 36 H 1.085373 2.089674 4.455365 3.866003 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202625 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192073 5.917891 4.623393 3.405004 41 H 4.477391 3.778479 4.072636 2.667571 2.149537 42 H 2.693373 3.888250 6.088109 5.900057 7.096281 43 H 2.770795 3.486513 5.206121 5.384996 6.700210 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487283 13.738755 13.958788 12.959237 11.629355 33 H 9.507336 10.859033 11.417972 10.729584 9.360941 34 H 8.931250 10.212916 10.598085 9.781285 8.437570 35 H 11.153757 12.180389 12.100510 10.974735 9.830257 36 H 6.252467 7.325328 7.314266 6.223371 4.923584 37 H 2.884849 4.218159 5.267000 5.308224 4.319949 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300300 9.451334 9.560345 8.541193 7.253275 43 H 7.709343 8.960064 9.317242 8.507831 7.182332 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984367 5.223655 3.852456 0.000000 35 H 13.307587 6.126656 7.329496 4.260472 0.000000 36 H 8.631986 6.781969 5.425853 4.510784 5.821470 37 H 6.598438 10.681439 7.212191 6.970555 10.069930 38 H 4.576430 12.486822 9.236139 8.839409 11.426776 39 H 2.672283 14.623214 11.575176 11.020781 13.142581 40 H 2.674148 13.303338 11.360274 10.303989 11.101856 41 H 4.593630 10.882850 8.935070 7.895897 8.978507 42 H 10.884177 4.586846 3.829280 4.541560 6.136280 43 H 10.692096 5.131899 2.758245 4.519574 7.238316 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607698 2.210972 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547982 6.333948 4.960909 4.306049 0.000000 41 H 4.115006 4.805206 4.303147 4.959296 2.478228 42 H 2.668502 7.061980 8.473765 10.384870 8.879258 43 H 3.314896 6.033932 7.672028 9.782402 9.039700 41 42 43 41 H 0.000000 42 H 6.513180 0.000000 43 H 6.669758 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167483 0.0585085 0.0553872 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 2805.6470801090 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000018 -0.000010 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2821 1249. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 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 0.000000172 0.000000056 0.000000311 2 9 -0.000001505 -0.000000397 0.000000704 3 9 -0.000000501 -0.000000248 -0.000000483 4 8 -0.000000403 -0.000000257 -0.000000105 5 1 -0.000000712 -0.000000141 0.000000303 6 7 -0.000001461 -0.000000506 -0.000000830 7 7 -0.000001039 -0.000000550 -0.000000820 8 7 -0.000001074 -0.000000551 -0.000000663 9 7 0.000000584 0.000000187 -0.000000027 10 7 0.000002610 0.000000806 0.000000438 11 6 -0.000001590 -0.000000369 -0.000000937 12 6 -0.000001177 -0.000000261 -0.000000496 13 6 -0.000000737 -0.000000338 -0.000000501 14 6 -0.000000544 0.000000085 -0.000000129 15 6 -0.000000593 -0.000000438 0.000000110 16 6 -0.000000959 -0.000000221 0.000000274 17 6 -0.000001390 -0.000000198 0.000000357 18 6 -0.000001166 -0.000000591 0.000000285 19 6 -0.000001003 -0.000000292 0.000000038 20 6 -0.000000893 -0.000000173 -0.000000034 21 6 -0.000000096 -0.000000117 -0.000000393 22 6 0.000000146 0.000000141 0.000000154 23 6 0.000000679 0.000000232 0.000000121 24 6 0.000000657 0.000000122 0.000000589 25 6 0.000001190 0.000000453 0.000000164 26 6 0.000001473 0.000000499 0.000000286 27 6 0.000001795 0.000000729 0.000000490 28 6 0.000001939 0.000000523 0.000000296 29 6 0.000001598 0.000000499 0.000000323 30 6 0.000001280 0.000000269 0.000000131 31 6 0.000002167 0.000000801 0.000000625 32 1 -0.000001784 -0.000000643 -0.000000979 33 1 -0.000001042 -0.000000331 -0.000000498 34 1 -0.000001115 -0.000000340 0.000000408 35 1 -0.000001500 -0.000000415 0.000000480 36 1 -0.000000080 -0.000000000 -0.000000196 37 1 0.000000799 0.000000280 0.000000417 38 1 0.000001389 0.000000435 0.000000453 39 1 0.000002023 0.000000653 0.000000595 40 1 0.000001668 0.000000545 0.000000210 41 1 0.000001032 0.000000351 0.000000073 42 1 -0.000000562 -0.000000170 -0.000000839 43 1 -0.000000275 -0.000000120 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000051 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 23 24 25 29 DE= 1.64D-11 DEPred=-6.45D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00264 0.00506 0.00561 0.00732 Eigenvalues --- 0.01182 0.01513 0.01556 0.01710 0.01795 Eigenvalues --- 0.01826 0.01899 0.01908 0.02051 0.02075 Eigenvalues --- 0.02080 0.02127 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02239 Eigenvalues --- 0.02334 0.02364 0.02400 0.02456 0.02504 Eigenvalues --- 0.02548 0.03706 0.04782 0.04989 0.05497 Eigenvalues --- 0.05892 0.06277 0.06660 0.07157 0.07447 Eigenvalues --- 0.07626 0.08493 0.09465 0.11365 0.12702 Eigenvalues --- 0.14810 0.15703 0.15846 0.15905 0.15944 Eigenvalues --- 0.16000 0.16006 0.16014 0.16026 0.16082 Eigenvalues --- 0.16193 0.16349 0.18766 0.21721 0.22036 Eigenvalues --- 0.22664 0.22957 0.23190 0.23675 0.23767 Eigenvalues --- 0.23806 0.23986 0.24203 0.24724 0.24932 Eigenvalues --- 0.25080 0.25165 0.25496 0.25854 0.26246 Eigenvalues --- 0.27669 0.28407 0.32259 0.32692 0.34403 Eigenvalues --- 0.34466 0.34841 0.34983 0.35242 0.35328 Eigenvalues --- 0.35367 0.35391 0.35448 0.35534 0.35786 Eigenvalues --- 0.35856 0.35898 0.36475 0.37356 0.40048 Eigenvalues --- 0.40558 0.40926 0.41235 0.41871 0.42489 Eigenvalues --- 0.43028 0.44233 0.45273 0.45744 0.45918 Eigenvalues --- 0.46617 0.46821 0.46890 0.47380 0.48704 Eigenvalues --- 0.49195 0.51197 0.51774 0.52333 0.52505 Eigenvalues --- 0.53628 0.54433 0.55454 0.56007 0.57577 Eigenvalues --- 0.59995 0.65138 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.95710372D-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= 6.71808739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002307 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25319 0.00000 0.00000 0.00000 0.00000 2.25319 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.86445 -0.00000 0.00000 -0.00000 -0.00000 -2.86445 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31329 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 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-3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97063 D32 -3.01500 0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 -0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 -0.00000 0.00000 -0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01770 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00000 0.00001 0.00001 -1.94695 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89600 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05278 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13209 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09280 0.00000 0.00000 0.00003 0.00003 -3.09277 D80 0.04961 0.00000 0.00000 0.00002 0.00002 0.04963 D81 0.05908 0.00000 0.00000 0.00003 0.00003 0.05910 D82 -3.08171 0.00000 0.00000 0.00003 0.00003 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000023 0.000004 NO Predicted change in Energy=-3.868020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357233 7.722658 2 9 0 -0.350036 7.417888 1.469946 3 9 0 2.952533 10.149523 4.814068 4 8 0 2.729964 5.925617 5.047764 5 1 0 1.785341 5.732442 4.980152 6 7 0 5.158032 6.088365 1.631734 7 7 0 4.905976 8.150168 2.525439 8 7 0 4.745916 7.199239 3.470945 9 7 0 1.882793 7.727778 8.746259 10 7 0 -0.105413 9.146806 15.942436 11 6 0 5.151551 7.433755 1.444394 12 6 0 4.894521 5.980105 2.920748 13 6 0 4.414271 7.548981 4.828296 14 6 0 2.914468 7.317073 5.135125 15 6 0 2.014347 8.094523 4.123216 16 6 0 1.193766 7.391108 3.236239 17 6 0 0.433768 8.105531 2.322820 18 6 0 0.417061 9.501066 2.306705 19 6 0 1.256538 10.198857 3.160276 20 6 0 2.045262 9.486314 4.024097 21 6 0 2.562800 7.842216 6.470921 22 6 0 2.206193 7.121752 7.593394 23 6 0 1.769280 5.504719 9.340523 24 6 0 1.643059 6.851372 9.725532 25 6 0 1.270659 7.321038 11.068372 26 6 0 1.069946 6.427783 12.128683 27 6 0 0.715960 6.893175 13.384887 28 6 0 0.558409 8.268912 13.596052 29 6 0 0.758822 9.171516 12.542640 30 6 0 1.112057 8.695776 11.291327 31 6 0 0.192371 8.753050 14.890468 32 1 0 5.339370 7.900510 0.486727 33 1 0 4.803792 5.067505 3.491719 34 1 0 1.168452 6.308361 3.198745 35 1 0 -0.298922 9.996215 1.650145 36 1 0 2.576841 8.920262 6.596040 37 1 0 1.618827 4.621669 9.947162 38 1 0 1.191413 5.359525 11.987086 39 1 0 0.562296 6.197525 14.202320 40 1 0 0.636462 10.236013 12.709946 41 1 0 1.268474 9.385514 10.469672 42 1 0 4.668211 8.597165 4.970405 43 1 0 4.998974 6.932055 5.514909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060342 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951168 4.236217 0.000000 5 H 2.799029 4.440958 4.571710 0.966541 0.000000 6 N 6.810312 5.668565 5.611103 4.194194 4.765882 7 N 6.490814 5.410727 3.612642 4.005718 4.648589 8 N 5.286654 5.479099 3.704643 2.858764 3.632382 9 N 2.601584 7.617499 4.740393 4.200517 4.263147 10 N 9.340412 14.577448 11.584346 11.709368 11.636345 11 C 7.241319 5.501670 4.854460 4.595959 5.169857 12 C 5.541079 5.628271 4.973934 3.035206 3.737577 13 C 4.252229 5.830466 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362307 2.463950 2.523135 16 C 5.027754 2.346025 3.632032 2.790912 2.478380 17 C 6.311345 1.347070 4.090036 4.177303 3.810474 18 C 7.048751 2.372390 3.624359 5.064263 4.818924 19 C 6.719220 3.629337 2.369359 4.898385 4.851850 20 C 5.545521 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802967 2.867180 2.393046 2.697774 22 C 1.769256 6.642185 4.177210 2.860998 2.989370 23 C 1.680854 8.372437 6.592654 4.419032 4.366343 24 C 2.560235 8.511643 6.059291 4.890797 4.877590 25 C 3.989375 9.734774 7.067203 6.350157 6.313079 26 C 4.673060 10.798395 8.420159 7.290215 7.217810 27 C 6.051784 11.974034 9.437426 8.631338 8.551635 28 C 6.758062 12.189830 9.294718 9.125783 9.064920 29 C 6.313453 11.265404 8.093189 8.402049 8.370914 30 C 5.006614 10.011505 6.888804 7.019507 7.004684 31 C 8.181811 13.497677 10.540516 10.550477 10.482175 32 H 8.287271 5.793875 5.429634 5.613578 6.125562 33 H 4.976085 6.014467 5.568004 2.731006 3.430542 34 H 4.736640 2.554526 4.532851 2.450242 1.971204 35 H 8.040098 2.585122 4.539369 6.106369 5.797660 36 H 3.755797 6.091024 2.197192 3.374685 3.660569 37 H 2.414110 9.141032 7.660588 5.190280 5.092419 38 H 4.382214 10.826964 8.803284 7.130343 7.041942 39 H 6.736181 12.823221 10.462830 9.411621 9.314533 40 H 7.149968 11.629815 8.229007 9.037217 9.019523 41 H 4.964070 9.353406 5.950263 6.595751 6.614146 42 H 4.915403 6.231109 2.319011 3.301507 4.064194 43 H 3.896812 6.723814 3.877009 2.525776 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929404 6.025426 0.000000 10 N 15.551660 14.356988 13.522814 7.599446 0.000000 11 C 1.358386 1.319929 2.080012 8.005527 15.516554 12 C 1.320120 2.205804 1.345766 6.786858 14.303556 13 C 3.592296 2.430298 1.440386 4.668060 12.103912 14 C 4.337864 3.386830 2.477415 3.778004 11.369502 15 C 4.484965 3.304165 2.947619 4.639432 12.053823 16 C 4.470680 3.855115 3.565062 5.563131 12.892548 17 C 5.183168 4.477018 4.553479 6.595675 13.670001 18 C 5.880384 4.692880 5.039131 6.838185 13.650335 19 C 5.869774 4.233030 4.611939 6.140166 12.897494 20 C 5.192187 3.494989 3.581930 5.041593 12.115588 21 C 5.764457 4.599145 3.765537 2.377534 9.926274 22 C 6.732210 5.833579 4.842601 1.341995 8.896677 23 C 8.440955 7.955038 6.795859 2.303915 7.769462 24 C 8.857019 8.010920 6.990607 1.335865 6.853909 25 C 10.280141 9.321196 8.355426 2.435643 5.383633 26 C 11.270031 10.483512 9.437389 3.713691 4.829004 27 C 12.590327 11.707428 10.706095 4.855403 3.506361 28 C 13.002163 11.894281 11.008960 5.056413 2.591694 29 C 12.161692 10.889736 10.103586 4.214286 3.508009 30 C 10.792416 9.567251 8.752310 2.829916 4.828921 31 C 14.406678 13.246715 12.391715 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955313 16.434046 33 H 2.151090 3.232174 2.132621 6.574152 13.991474 34 H 4.291931 4.220743 3.696755 5.770610 13.117972 35 H 6.711928 5.591511 6.048866 7.762765 14.318818 36 H 6.271087 4.752653 4.175287 2.554831 9.726301 37 H 9.155519 8.850854 7.639629 3.340622 7.706697 38 H 11.112992 10.540798 9.409766 4.073032 5.627615 39 H 13.384781 12.610706 11.561510 5.818418 3.488854 40 H 12.663900 11.238491 10.557876 4.853391 3.490808 41 H 10.203383 8.824304 8.115084 2.468933 5.647627 42 H 4.204846 2.496837 2.051491 4.771945 11.978108 43 H 3.976954 3.229455 2.076828 4.559099 11.819188 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465207 2.516099 0.000000 14 C 4.317367 3.257540 1.548333 0.000000 15 C 4.177889 3.769894 2.560155 1.561604 0.000000 16 C 4.344720 3.973167 3.596001 2.563604 1.398168 17 C 4.845657 4.977275 4.736197 3.832048 2.395783 18 C 5.237628 5.729036 5.113389 4.359681 2.798106 19 C 5.075546 5.575856 4.446956 3.866968 2.435108 20 C 4.529559 4.650716 3.164206 2.587568 1.395659 21 C 5.668726 4.637684 2.492418 1.477767 2.424083 22 C 6.825152 5.510362 3.564253 2.565714 3.609048 23 C 8.803965 7.155882 5.615619 4.720323 5.829874 24 C 9.012544 7.591851 5.670026 4.785937 5.750585 25 C 10.377620 9.017442 6.990909 6.156748 7.027556 26 C 11.481529 9.980674 8.107850 7.287176 8.231489 27 C 12.749199 11.304525 9.344669 8.548198 9.429082 28 C 13.017575 11.747452 9.605182 8.834268 9.585655 29 C 12.061798 10.948513 8.689421 7.934547 8.580382 30 C 10.717850 9.578544 7.347824 6.561122 7.249651 31 C 14.392044 13.155745 10.978229 10.229298 10.940154 32 H 1.081786 3.132140 4.452932 5.275240 4.931275 33 H 3.148273 1.080315 2.845328 3.366138 4.164448 34 H 4.495480 3.750816 3.837957 2.795646 2.181870 35 H 6.026292 6.686959 6.189006 5.445068 3.883778 36 H 5.947966 5.246326 2.895078 2.195103 2.667040 37 H 9.627307 7.870579 6.525829 5.665650 6.792312 38 H 11.451353 9.813084 8.150386 7.331458 8.366473 39 H 13.614485 12.086742 10.224308 9.433987 10.358349 40 H 12.455977 11.492268 9.143981 8.431336 8.956365 41 H 10.017151 9.040536 6.715208 5.953582 6.519240 42 H 3.744315 3.331863 1.087828 2.177472 2.830791 43 H 4.104154 2.765283 1.092663 2.153518 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541316 4.669995 4.969575 4.268542 2.992968 22 C 4.481335 5.646969 6.067224 5.479322 4.284500 23 C 6.414979 7.602366 8.202065 7.777744 6.647831 24 C 6.527182 7.604962 7.972637 7.379543 6.293731 25 C 7.832824 8.820459 9.069066 8.415464 7.410145 26 C 8.945327 9.968676 10.312253 9.730784 8.717234 27 C 10.172084 11.131881 11.384927 10.759296 9.803867 28 C 10.416331 11.275105 11.357268 10.635671 9.762946 29 C 9.485153 10.280404 10.246939 9.451556 8.620882 30 C 8.160470 9.013466 9.047372 8.270074 7.369427 31 C 11.776193 12.586633 12.607978 11.866770 11.047574 32 H 5.000534 5.241965 5.486641 5.394421 5.087132 33 H 4.300777 5.449131 6.348553 6.246891 5.236295 34 H 1.083692 2.129982 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896471 2.686612 37 H 7.272342 8.465947 9.144908 8.791935 7.676544 38 H 8.983577 10.075347 10.557545 10.066576 9.009364 39 H 11.048906 12.032436 12.346665 11.765177 10.798683 40 H 9.907330 10.605302 10.431477 9.569853 8.831237 41 H 7.503719 8.288926 8.208062 7.354519 6.492996 42 H 4.066162 5.018159 5.097510 4.181089 2.926764 43 H 4.458999 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621192 5.691875 4.221585 32 H 6.597221 7.805638 9.842513 10.005944 11.351714 33 H 4.647226 5.271735 6.603629 7.213379 8.658355 34 H 3.873507 4.588186 6.223204 6.566511 7.935175 35 H 6.005752 7.061187 9.142916 8.881059 9.915804 36 H 1.085373 2.089673 4.455365 3.866003 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202623 4.841461 2.712804 2.746674 2.167451 39 H 8.153622 6.872735 5.057061 4.651580 3.403775 40 H 6.954601 6.192074 5.917890 4.623392 3.405004 41 H 4.477394 3.778480 4.072635 2.667571 2.149537 42 H 2.693372 3.888245 6.088099 5.900048 7.096271 43 H 2.770793 3.486504 5.206105 5.384981 6.700194 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487275 13.738747 13.958786 12.959241 11.629359 33 H 9.507318 10.859015 11.417961 10.729579 9.360937 34 H 8.931280 10.212945 10.598109 9.781300 8.437584 35 H 11.153801 12.180436 12.100549 10.974762 9.830280 36 H 6.252465 7.325327 7.314266 6.223373 4.923587 37 H 2.884848 4.218158 5.266998 5.308222 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300281 9.451316 9.560335 8.541192 7.253276 43 H 7.709316 8.960038 9.317225 8.507825 7.182328 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836663 4.164461 0.000000 34 H 11.984391 5.223651 3.852434 0.000000 35 H 13.307629 6.126652 7.329480 4.260472 0.000000 36 H 8.631986 6.781974 5.425851 4.510787 5.821475 37 H 6.598436 10.681436 7.212178 6.970574 10.069956 38 H 4.576431 12.486809 9.236114 8.839443 11.426826 39 H 2.672283 14.623203 11.575154 11.020816 13.142635 40 H 2.674148 13.303345 11.360273 10.304000 11.101876 41 H 4.593631 10.882859 8.935071 7.895902 8.978516 42 H 10.884167 4.586845 3.829281 4.541554 6.136276 43 H 10.692079 5.131899 2.758250 4.519569 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607695 2.210974 0.000000 39 H 8.326295 4.658964 2.450570 0.000000 40 H 6.547986 6.333946 4.960910 4.306049 0.000000 41 H 4.115010 4.805204 4.303146 4.959297 2.478228 42 H 2.668504 7.061970 8.473739 10.384848 8.879264 43 H 3.314897 6.033916 7.671991 9.782369 9.039701 41 42 43 41 H 0.000000 42 H 6.513190 0.000000 43 H 6.669765 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167490 0.0585085 0.0553871 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 2805.6467728357 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2800 1228. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 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 0.000000215 0.000000034 0.000000167 2 9 -0.000001481 -0.000000385 0.000000718 3 9 -0.000000544 -0.000000198 -0.000000391 4 8 -0.000000447 -0.000000201 -0.000000106 5 1 -0.000000698 -0.000000156 0.000000302 6 7 -0.000001476 -0.000000536 -0.000000768 7 7 -0.000001083 -0.000000296 -0.000000819 8 7 -0.000001017 -0.000000367 -0.000000903 9 7 0.000000545 0.000000126 -0.000000061 10 7 0.000002591 0.000000805 0.000000430 11 6 -0.000001653 -0.000000547 -0.000000600 12 6 -0.000001143 -0.000000441 -0.000000630 13 6 -0.000000697 -0.000000272 -0.000000526 14 6 -0.000000487 -0.000000079 -0.000000205 15 6 -0.000000652 -0.000000493 0.000000150 16 6 -0.000001057 -0.000000294 0.000000238 17 6 -0.000001296 -0.000000310 0.000000476 18 6 -0.000001269 -0.000000522 0.000000330 19 6 -0.000001065 -0.000000203 -0.000000016 20 6 -0.000000710 -0.000000176 -0.000000210 21 6 -0.000000125 -0.000000044 -0.000000233 22 6 0.000000137 0.000000147 0.000000249 23 6 0.000000652 0.000000195 0.000000199 24 6 0.000000772 0.000000302 0.000000308 25 6 0.000001185 0.000000431 0.000000201 26 6 0.000001439 0.000000505 0.000000410 27 6 0.000001789 0.000000670 0.000000452 28 6 0.000001920 0.000000562 0.000000320 29 6 0.000001620 0.000000466 0.000000299 30 6 0.000001256 0.000000368 0.000000171 31 6 0.000002210 0.000000789 0.000000592 32 1 -0.000001796 -0.000000636 -0.000000918 33 1 -0.000001034 -0.000000393 -0.000000514 34 1 -0.000001086 -0.000000312 0.000000397 35 1 -0.000001454 -0.000000392 0.000000482 36 1 -0.000000078 -0.000000021 -0.000000201 37 1 0.000000785 0.000000247 0.000000437 38 1 0.000001372 0.000000422 0.000000454 39 1 0.000002013 0.000000656 0.000000581 40 1 0.000001680 0.000000547 0.000000206 41 1 0.000001043 0.000000331 0.000000094 42 1 -0.000000560 -0.000000172 -0.000000837 43 1 -0.000000315 -0.000000156 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 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 23 24 25 30 DE= -1.32D-11 DEPred=-3.87D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00274 0.00487 0.00510 0.00700 Eigenvalues --- 0.01184 0.01513 0.01555 0.01709 0.01795 Eigenvalues --- 0.01825 0.01885 0.01914 0.02053 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02240 Eigenvalues --- 0.02335 0.02371 0.02397 0.02455 0.02504 Eigenvalues --- 0.02547 0.03714 0.04785 0.04985 0.05500 Eigenvalues --- 0.05914 0.06267 0.06662 0.07192 0.07453 Eigenvalues --- 0.07618 0.08493 0.09439 0.11364 0.12713 Eigenvalues --- 0.14823 0.15707 0.15845 0.15903 0.15945 Eigenvalues --- 0.16000 0.16006 0.16013 0.16027 0.16081 Eigenvalues --- 0.16189 0.16372 0.18778 0.21730 0.22040 Eigenvalues --- 0.22675 0.22971 0.23155 0.23677 0.23740 Eigenvalues --- 0.23818 0.23992 0.24188 0.24766 0.24938 Eigenvalues --- 0.25077 0.25161 0.25480 0.25857 0.26284 Eigenvalues --- 0.27666 0.28389 0.32178 0.32832 0.34420 Eigenvalues --- 0.34429 0.34835 0.34986 0.35244 0.35328 Eigenvalues --- 0.35367 0.35393 0.35448 0.35534 0.35791 Eigenvalues --- 0.35865 0.35902 0.36432 0.37263 0.40002 Eigenvalues --- 0.40583 0.40901 0.41238 0.41874 0.42489 Eigenvalues --- 0.43056 0.44311 0.45305 0.45766 0.45949 Eigenvalues --- 0.46618 0.46810 0.46901 0.47397 0.48697 Eigenvalues --- 0.49194 0.51029 0.51743 0.52352 0.52469 Eigenvalues --- 0.53570 0.54425 0.55223 0.56124 0.57799 Eigenvalues --- 0.59888 0.65275 1.27076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.53772632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.67846948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004502 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25319 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13748 -0.00000 0.00000 0.00001 0.00001 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 -0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31329 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10795 0.00000 0.00000 -0.00000 -0.00000 -3.10795 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78165 0.00000 0.00000 0.00001 0.00001 1.78166 D21 -0.33355 0.00000 0.00000 0.00001 0.00001 -0.33355 D22 -2.41291 0.00000 0.00000 0.00001 0.00001 -2.41290 D23 -1.31350 0.00000 0.00000 0.00001 0.00001 -1.31350 D24 2.85448 0.00000 0.00000 0.00001 0.00001 2.85448 D25 0.77512 0.00000 0.00000 0.00001 0.00001 0.77513 D26 0.00912 -0.00000 0.00000 -0.00000 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0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09277 -0.00000 0.00000 -0.00007 -0.00007 -3.09284 D80 0.04963 -0.00000 0.00000 -0.00006 -0.00006 0.04957 D81 0.05910 -0.00000 0.00000 -0.00007 -0.00007 0.05904 D82 -3.08168 -0.00000 0.00000 -0.00007 -0.00007 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.802778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357230 7.722665 2 9 0 -0.350058 7.417855 1.469982 3 9 0 2.952527 10.149520 4.814063 4 8 0 2.729993 5.925613 5.047769 5 1 0 1.785371 5.732429 4.980160 6 7 0 5.158027 6.088389 1.631714 7 7 0 4.905972 8.150188 2.525429 8 7 0 4.745919 7.199255 3.470932 9 7 0 1.882807 7.727775 8.746260 10 7 0 -0.105441 9.146818 15.942422 11 6 0 5.151542 7.433780 1.444379 12 6 0 4.894524 5.980124 2.920729 13 6 0 4.414283 7.548992 4.828287 14 6 0 2.914485 7.317070 5.135128 15 6 0 2.014348 8.094512 4.123225 16 6 0 1.193763 7.391089 3.236259 17 6 0 0.433751 8.105505 2.322846 18 6 0 0.417035 9.501039 2.306728 19 6 0 1.256516 10.198839 3.160287 20 6 0 2.045254 9.486303 4.024102 21 6 0 2.562820 7.842213 6.470924 22 6 0 2.206215 7.121749 7.593398 23 6 0 1.769300 5.504717 9.340527 24 6 0 1.643071 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069870 6.427780 12.128664 27 6 0 0.715875 6.893175 13.384865 28 6 0 0.558395 8.268919 13.596044 29 6 0 0.758887 9.171525 12.542650 30 6 0 1.112129 8.695782 11.291339 31 6 0 0.192350 8.753059 14.890457 32 1 0 5.339354 7.900539 0.486714 33 1 0 4.803799 5.067521 3.491698 34 1 0 1.168455 6.308342 3.198768 35 1 0 -0.298959 9.996182 1.650173 36 1 0 2.576856 8.920259 6.596042 37 1 0 1.618854 4.621666 9.947167 38 1 0 1.191275 5.359517 11.987056 39 1 0 0.562149 6.197523 14.202284 40 1 0 0.636582 10.236026 12.709966 41 1 0 1.268606 9.385522 10.469698 42 1 0 4.668215 8.597178 4.970394 43 1 0 4.998998 6.932071 5.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060326 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440954 4.571710 0.966541 0.000000 6 N 6.810324 5.668565 5.611092 4.194196 4.765879 7 N 6.490823 5.410743 3.612634 4.005723 4.648593 8 N 5.286664 5.479103 3.704635 2.858765 3.632381 9 N 2.601584 7.617477 4.740393 4.200517 4.263145 10 N 9.340413 14.577403 11.584341 11.709368 11.636340 11 C 7.241329 5.501683 4.854449 4.595964 5.169859 12 C 5.541090 5.628266 4.973925 3.035204 3.737571 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406350 1.951922 15 C 4.525857 3.617732 2.362307 2.463950 2.523133 16 C 5.027742 2.346025 3.632033 2.790913 2.478375 17 C 6.311331 1.347070 4.090036 4.177303 3.810470 18 C 7.048739 2.372390 3.624359 5.064263 4.818922 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802961 2.867181 2.393046 2.697775 22 C 1.769256 6.642171 4.177210 2.860998 2.989370 23 C 1.680854 8.372410 6.592655 4.419033 4.366338 24 C 2.560235 8.511616 6.059291 4.890798 4.877586 25 C 3.989376 9.734740 7.067202 6.350157 6.313075 26 C 4.673062 10.798330 8.420162 7.290216 7.217795 27 C 6.051786 11.973969 9.437428 8.631339 8.551621 28 C 6.758064 12.189790 9.294714 9.125783 9.064916 29 C 6.313454 11.265393 8.093181 8.402049 8.370920 30 C 5.006615 10.011501 6.888797 7.019507 7.004691 31 C 8.181813 13.497633 10.540511 10.550477 10.482170 32 H 8.287282 5.793895 5.429624 5.613584 6.125566 33 H 4.976096 6.014453 5.567995 2.730998 3.430529 34 H 4.736627 2.554526 4.532852 2.450243 1.971197 35 H 8.040084 2.585122 4.539369 6.106369 5.797658 36 H 3.755797 6.091021 2.197193 3.374685 3.660571 37 H 2.414109 9.141004 7.660588 5.190280 5.092414 38 H 4.382216 10.826879 8.803292 7.130345 7.041917 39 H 6.736182 12.823137 10.462833 9.411621 9.314513 40 H 7.149969 11.629823 8.228996 9.037217 9.019535 41 H 4.964070 9.353432 5.950251 6.595751 6.614164 42 H 4.915411 6.231112 2.319006 3.301507 4.064194 43 H 3.896828 6.723816 3.877007 2.525776 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929408 6.025432 0.000000 10 N 15.551670 14.356993 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303569 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337862 3.386833 2.477414 3.778004 11.369500 15 C 4.484960 3.304170 2.947618 4.639424 12.053807 16 C 4.470680 3.855128 3.565065 5.563115 12.892521 17 C 5.183165 4.477030 4.553480 6.595657 13.669964 18 C 5.880376 4.692887 5.039129 6.838167 13.650297 19 C 5.869763 4.233030 4.611934 6.140154 12.897467 20 C 5.192176 3.494987 3.581924 5.041586 12.115572 21 C 5.764456 4.599146 3.765538 2.377533 9.926272 22 C 6.732214 5.833583 4.842606 1.341995 8.896677 23 C 8.440968 7.955048 6.795871 2.303915 7.769464 24 C 8.857029 8.010927 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355437 2.435643 5.383633 26 C 11.270057 10.483534 9.437417 3.713692 4.829004 27 C 12.590352 11.707448 10.706120 4.855403 3.506361 28 C 13.002173 11.894286 11.008970 5.056412 2.591694 29 C 12.161689 10.889727 10.103580 4.214283 3.508009 30 C 10.792412 9.567241 8.752302 2.829914 4.828921 31 C 14.406688 13.246720 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434048 33 H 2.151090 3.232174 2.132621 6.574159 13.991492 34 H 4.291937 4.220761 3.696762 5.770594 13.117945 35 H 6.711920 5.591518 6.048864 7.762746 14.318772 36 H 6.271083 4.752650 4.175285 2.554831 9.726298 37 H 9.155533 8.850865 7.639641 3.340623 7.706703 38 H 11.113032 10.540835 9.409809 4.073035 5.627614 39 H 13.384814 12.610735 11.561545 5.818419 3.488854 40 H 12.663887 11.238470 10.557859 4.853387 3.490808 41 H 10.203364 8.824279 8.115060 2.468929 5.647627 42 H 4.204845 2.496835 2.051491 4.771952 11.978117 43 H 3.976956 3.229453 2.076829 4.559113 11.819210 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317369 3.257536 1.548333 0.000000 15 C 4.177890 3.769886 2.560155 1.561604 0.000000 16 C 4.344729 3.973161 3.596003 2.563604 1.398168 17 C 4.845665 4.977268 4.736199 3.832049 2.395783 18 C 5.237629 5.729027 5.113389 4.359682 2.798105 19 C 5.075541 5.575845 4.446955 3.866969 2.435109 20 C 4.529553 4.650706 3.164204 2.587569 1.395659 21 C 5.668726 4.637683 2.492419 1.477767 2.424081 22 C 6.825156 5.510367 3.564260 2.565714 3.609042 23 C 8.803976 7.155896 5.615631 4.720324 5.829865 24 C 9.012552 7.591863 5.670037 4.785937 5.750575 25 C 10.377628 9.017455 6.990920 6.156748 7.027544 26 C 11.481551 9.980703 8.107880 7.287180 8.231469 27 C 12.749219 11.304552 9.344696 8.548201 9.429062 28 C 13.017581 11.747465 9.605193 8.834267 9.585641 29 C 12.061790 10.948511 8.689415 7.934543 8.580376 30 C 10.717841 9.578540 7.347816 6.561118 7.249647 31 C 14.392049 13.155758 10.978240 10.229297 10.940139 32 H 1.081786 3.132140 4.452931 5.275242 4.931278 33 H 3.148273 1.080315 2.845328 3.366132 4.164437 34 H 4.495495 3.750816 3.837961 2.795647 2.181871 35 H 6.026294 6.686950 6.189006 5.445068 3.883777 36 H 5.947962 5.246323 2.895077 2.195103 2.667039 37 H 9.627319 7.870594 6.525841 5.665650 6.792302 38 H 11.451389 9.813128 8.150433 7.331465 8.366449 39 H 13.614514 12.086778 10.224345 9.433991 10.358324 40 H 12.455958 11.492255 9.143962 8.431330 8.956363 41 H 10.017129 9.040517 6.715181 5.953575 6.519245 42 H 3.744313 3.331864 1.087828 2.177472 2.830791 43 H 4.104153 2.765287 1.092663 2.153518 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969571 4.268540 2.992966 22 C 4.481324 5.646957 6.067213 5.479315 4.284496 23 C 6.414962 7.602344 8.202046 7.777731 6.647823 24 C 6.527163 7.604939 7.972615 7.379528 6.293723 25 C 7.832802 8.820431 9.069039 8.415446 7.410134 26 C 8.945288 9.968624 10.312204 9.730751 8.717216 27 C 10.172045 11.131828 11.384876 10.759261 9.803848 28 C 10.416306 11.275071 11.357234 10.635647 9.762932 29 C 9.485145 10.280394 10.246928 9.451547 8.620874 30 C 8.160466 9.013462 9.047367 8.270069 7.369422 31 C 11.776167 12.586597 12.607941 11.866744 11.047559 32 H 5.000547 5.241978 5.486646 5.394418 5.087127 33 H 4.300765 5.449117 6.348538 6.246877 5.236283 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837391 3.896470 2.686611 37 H 7.272324 8.465924 9.144888 8.791922 7.676536 38 H 8.983526 10.075279 10.557481 10.066536 9.009344 39 H 11.048857 12.032370 12.346600 11.765134 10.798660 40 H 9.907333 10.605307 10.431480 9.569852 8.831233 41 H 7.503733 8.288946 8.208082 7.354531 6.493000 42 H 4.066165 5.018161 5.097511 4.181088 2.926763 43 H 4.459001 5.692767 6.155186 5.497464 4.179852 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597221 7.805642 9.842523 10.005951 11.351720 33 H 4.647224 5.271740 6.603645 7.213392 8.658370 34 H 3.873502 4.588175 6.223185 6.566491 7.935152 35 H 6.005747 7.061174 9.142893 8.881034 9.915772 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841466 2.712805 2.746675 2.167452 39 H 8.153625 6.872737 5.057062 4.651581 3.403775 40 H 6.954594 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072637 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096282 43 H 2.770797 3.486516 5.206126 5.385001 6.700216 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487294 13.738764 13.958790 12.959231 11.629350 33 H 9.507351 10.859046 11.417977 10.729580 9.360935 34 H 8.931239 10.212905 10.598084 9.781293 8.437580 35 H 11.153742 12.180375 12.100509 10.974750 9.830274 36 H 6.252469 7.325329 7.314264 6.223366 4.923579 37 H 2.884850 4.218162 5.267004 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300313 9.451346 9.560345 8.541181 7.253263 43 H 7.709365 8.960083 9.317247 8.507822 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836680 4.164461 0.000000 34 H 11.984365 5.223670 3.852424 0.000000 35 H 13.307586 6.126657 7.329464 4.260471 0.000000 36 H 8.631983 6.781970 5.425847 4.510784 5.821472 37 H 6.598442 10.681447 7.212194 6.970554 10.069932 38 H 4.576430 12.486842 9.236163 8.839389 11.426749 39 H 2.672283 14.623229 11.575196 11.020765 13.142557 40 H 2.674149 13.303325 11.360265 10.304004 11.101882 41 H 4.593630 10.882837 8.935055 7.895917 8.978540 42 H 10.884177 4.586843 3.829282 4.541559 6.136277 43 H 10.692101 5.131897 2.758255 4.519573 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210972 0.000000 39 H 8.326299 4.658967 2.450569 0.000000 40 H 6.547975 6.333953 4.960909 4.306049 0.000000 41 H 4.114997 4.805210 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473789 10.384889 8.879238 43 H 3.314897 6.033936 7.672063 9.782429 9.039682 41 42 43 41 H 0.000000 42 H 6.513154 0.000000 43 H 6.669732 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6471480068 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000066 -0.000037 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1779 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0070 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 0.000000191 0.000000048 0.000000204 2 9 -0.000001500 -0.000000392 0.000000702 3 9 -0.000000521 -0.000000223 -0.000000482 4 8 -0.000000371 -0.000000242 -0.000000091 5 1 -0.000000716 -0.000000138 0.000000304 6 7 -0.000001488 -0.000000541 -0.000000836 7 7 -0.000001112 -0.000000496 -0.000000804 8 7 -0.000001024 -0.000000404 -0.000000773 9 7 0.000000561 0.000000119 -0.000000038 10 7 0.000002607 0.000000798 0.000000417 11 6 -0.000001601 -0.000000442 -0.000000771 12 6 -0.000001121 -0.000000317 -0.000000499 13 6 -0.000000708 -0.000000304 -0.000000503 14 6 -0.000000539 0.000000052 -0.000000256 15 6 -0.000000599 -0.000000533 0.000000225 16 6 -0.000001074 -0.000000242 0.000000216 17 6 -0.000001310 -0.000000249 0.000000450 18 6 -0.000001224 -0.000000610 0.000000254 19 6 -0.000001058 -0.000000187 -0.000000000 20 6 -0.000000794 -0.000000148 -0.000000071 21 6 -0.000000134 -0.000000103 -0.000000261 22 6 0.000000158 0.000000198 0.000000210 23 6 0.000000632 0.000000191 0.000000232 24 6 0.000000680 0.000000263 0.000000377 25 6 0.000001216 0.000000431 0.000000193 26 6 0.000001452 0.000000506 0.000000372 27 6 0.000001819 0.000000707 0.000000445 28 6 0.000001930 0.000000550 0.000000285 29 6 0.000001585 0.000000463 0.000000322 30 6 0.000001269 0.000000322 0.000000146 31 6 0.000002178 0.000000814 0.000000637 32 1 -0.000001784 -0.000000642 -0.000000963 33 1 -0.000001029 -0.000000372 -0.000000517 34 1 -0.000001094 -0.000000329 0.000000383 35 1 -0.000001483 -0.000000392 0.000000490 36 1 -0.000000071 -0.000000025 -0.000000199 37 1 0.000000802 0.000000273 0.000000449 38 1 0.000001412 0.000000410 0.000000423 39 1 0.000002022 0.000000654 0.000000594 40 1 0.000001665 0.000000549 0.000000209 41 1 0.000001029 0.000000339 0.000000073 42 1 -0.000000530 -0.000000184 -0.000000820 43 1 -0.000000326 -0.000000173 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000795 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 0.000000042 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 23 24 25 31 DE= 1.36D-12 DEPred=-8.80D-12 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00263 0.00482 0.00517 0.00711 Eigenvalues --- 0.01186 0.01512 0.01552 0.01708 0.01796 Eigenvalues --- 0.01826 0.01898 0.01911 0.02050 0.02074 Eigenvalues --- 0.02077 0.02118 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02239 Eigenvalues --- 0.02333 0.02372 0.02396 0.02459 0.02504 Eigenvalues --- 0.02544 0.03748 0.04792 0.04978 0.05503 Eigenvalues --- 0.05954 0.06265 0.06672 0.07194 0.07445 Eigenvalues --- 0.07631 0.08493 0.09435 0.11361 0.12711 Eigenvalues --- 0.14798 0.15718 0.15849 0.15903 0.15963 Eigenvalues --- 0.16000 0.16006 0.16014 0.16029 0.16079 Eigenvalues --- 0.16189 0.16438 0.18875 0.21735 0.22045 Eigenvalues --- 0.22690 0.22984 0.23132 0.23694 0.23793 Eigenvalues --- 0.23820 0.24004 0.24206 0.24784 0.24958 Eigenvalues --- 0.25100 0.25162 0.25436 0.25860 0.26305 Eigenvalues --- 0.27650 0.28376 0.32137 0.32878 0.34409 Eigenvalues --- 0.34429 0.34849 0.34986 0.35247 0.35329 Eigenvalues --- 0.35367 0.35395 0.35447 0.35534 0.35795 Eigenvalues --- 0.35871 0.35907 0.36440 0.37378 0.40019 Eigenvalues --- 0.40630 0.40877 0.41265 0.41877 0.42489 Eigenvalues --- 0.43086 0.44382 0.45357 0.45785 0.46091 Eigenvalues --- 0.46620 0.46819 0.46889 0.47400 0.48728 Eigenvalues --- 0.49205 0.50922 0.51742 0.52364 0.52477 Eigenvalues --- 0.53545 0.54417 0.55148 0.56283 0.57971 Eigenvalues --- 0.59881 0.65364 1.27152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.52477538D-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: 0.51081 0.48919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002264 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 -0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 -0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 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A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 -0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 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2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 -0.00000 0.00000 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-2.41290 D23 -1.31350 0.00000 -0.00000 0.00000 -0.00000 -1.31350 D24 2.85448 0.00000 -0.00000 0.00000 -0.00000 2.85448 D25 0.77513 0.00000 -0.00000 0.00000 -0.00000 0.77513 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 -0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 -0.00000 0.00000 -0.00000 1.14858 D31 -0.97063 -0.00000 -0.00000 0.00000 -0.00000 -0.97063 D32 -3.01500 0.00000 -0.00000 0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 -0.00000 0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 -0.00000 0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 -0.00000 0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 -0.00000 0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 -0.00000 0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 -0.00000 0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 -0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 -0.00000 -0.00000 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D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 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-0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.505675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357231 7.722662 2 9 0 -0.350045 7.417870 1.469961 3 9 0 2.952529 10.149521 4.814066 4 8 0 2.729978 5.925615 5.047767 5 1 0 1.785355 5.732435 4.980157 6 7 0 5.158028 6.088379 1.631723 7 7 0 4.905979 8.150179 2.525437 8 7 0 4.745917 7.199247 3.470939 9 7 0 1.882799 7.727776 8.746259 10 7 0 -0.105425 9.146813 15.942430 11 6 0 5.151551 7.433770 1.444388 12 6 0 4.894519 5.980115 2.920737 13 6 0 4.414276 7.548986 4.828292 14 6 0 2.914475 7.317071 5.135127 15 6 0 2.014347 8.094516 4.123220 16 6 0 1.193765 7.391097 3.236248 17 6 0 0.433761 8.105517 2.322832 18 6 0 0.417048 9.501051 2.306715 19 6 0 1.256526 10.198848 3.160281 20 6 0 2.045257 9.486308 4.024099 21 6 0 2.562808 7.842214 6.470923 22 6 0 2.206203 7.121750 7.593396 23 6 0 1.769290 5.504718 9.340525 24 6 0 1.643065 6.851371 9.725533 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069908 6.427782 12.128673 27 6 0 0.715918 6.893175 13.384876 28 6 0 0.558403 8.268916 13.596048 29 6 0 0.758855 9.171521 12.542645 30 6 0 1.112094 8.695779 11.291333 31 6 0 0.192362 8.753055 14.890463 32 1 0 5.339369 7.900528 0.486723 33 1 0 4.803787 5.067513 3.491706 34 1 0 1.168454 6.308350 3.198755 35 1 0 -0.298940 9.996197 1.650158 36 1 0 2.576846 8.920260 6.596040 37 1 0 1.618842 4.621668 9.947166 38 1 0 1.191343 5.359522 11.987071 39 1 0 0.562223 6.197524 14.202302 40 1 0 0.636523 10.236020 12.709957 41 1 0 1.268541 9.385519 10.469686 42 1 0 4.668212 8.597171 4.970401 43 1 0 4.998985 6.932063 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799027 4.440957 4.571710 0.966541 0.000000 6 N 6.810319 5.668561 5.611097 4.194196 4.765882 7 N 6.490819 5.410739 3.612639 4.005723 4.648595 8 N 5.286659 5.479100 3.704639 2.858765 3.632382 9 N 2.601584 7.617489 4.740392 4.200517 4.263146 10 N 9.340412 14.577429 11.584343 11.709368 11.636342 11 C 7.241325 5.501678 4.854454 4.595964 5.169862 12 C 5.541084 5.628263 4.973928 3.035204 3.737573 13 C 4.252233 5.830466 2.983235 2.349546 3.199085 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463950 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478378 17 C 6.311339 1.347070 4.090036 4.177303 3.810473 18 C 7.048746 2.372390 3.624359 5.064262 4.818923 19 C 6.719217 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867180 2.393046 2.697774 22 C 1.769256 6.642179 4.177209 2.860998 2.989370 23 C 1.680854 8.372426 6.592654 4.419033 4.366341 24 C 2.560235 8.511632 6.059290 4.890798 4.877588 25 C 3.989375 9.734759 7.067202 6.350157 6.313076 26 C 4.673061 10.798365 8.420160 7.290215 7.217802 27 C 6.051785 11.974004 9.437426 8.631339 8.551627 28 C 6.758063 12.189813 9.294715 9.125783 9.064918 29 C 6.313454 11.265402 8.093184 8.402049 8.370917 30 C 5.006614 10.011506 6.888800 7.019507 7.004687 31 C 8.181812 13.497658 10.540513 10.550477 10.482172 32 H 8.287278 5.793890 5.429629 5.613584 6.125568 33 H 4.976089 6.014451 5.567998 2.730998 3.430530 34 H 4.736635 2.554526 4.532851 2.450242 1.971202 35 H 8.040092 2.585122 4.539369 6.106369 5.797659 36 H 3.755797 6.091023 2.197192 3.374685 3.660569 37 H 2.414109 9.141020 7.660587 5.190280 5.092417 38 H 4.382214 10.826923 8.803287 7.130343 7.041929 39 H 6.736181 12.823181 10.462831 9.411621 9.314522 40 H 7.149969 11.629823 8.229001 9.037217 9.019529 41 H 4.964070 9.353422 5.950256 6.595751 6.614155 42 H 4.915406 6.231110 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877008 2.525776 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929407 6.025429 0.000000 10 N 15.551665 14.356990 13.522818 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516556 12 C 1.320120 2.205804 1.345766 6.786861 14.303562 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337863 3.386833 2.477414 3.778004 11.369501 15 C 4.484961 3.304171 2.947618 4.639428 12.053816 16 C 4.470677 3.855125 3.565062 5.563124 12.892537 17 C 5.183163 4.477028 4.553479 6.595667 13.669985 18 C 5.880377 4.692887 5.039129 6.838177 13.650318 19 C 5.869766 4.233033 4.611936 6.140160 12.897482 20 C 5.192179 3.494990 3.581926 5.041590 12.115581 21 C 5.764456 4.599147 3.765537 2.377534 9.926273 22 C 6.732212 5.833582 4.842604 1.341995 8.896677 23 C 8.440962 7.955044 6.795865 2.303915 7.769463 24 C 8.857025 8.010924 6.990612 1.335865 6.853910 25 C 10.280147 9.321199 8.355431 2.435643 5.383633 26 C 11.270044 10.483523 9.437402 3.713691 4.829004 27 C 12.590340 11.707438 10.706107 4.855403 3.506361 28 C 13.002168 11.894283 11.008965 5.056413 2.591694 29 C 12.161690 10.889731 10.103583 4.214285 3.508009 30 C 10.792414 9.567246 8.752305 2.829915 4.828921 31 C 14.406683 13.246717 12.391719 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434046 33 H 2.151090 3.232174 2.132621 6.574154 13.991483 34 H 4.291931 4.220756 3.696758 5.770603 13.117960 35 H 6.711921 5.591518 6.048864 7.762756 14.318797 36 H 6.271084 4.752652 4.175286 2.554831 9.726300 37 H 9.155527 8.850860 7.639635 3.340623 7.706700 38 H 11.113013 10.540816 9.409787 4.073033 5.627615 39 H 13.384797 12.610720 11.561527 5.818419 3.488854 40 H 12.663893 11.238480 10.557867 4.853389 3.490808 41 H 10.203373 8.824291 8.115071 2.468931 5.647627 42 H 4.204845 2.496835 2.051491 4.771948 11.978111 43 H 3.976956 3.229453 2.076829 4.559106 11.819198 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317369 3.257537 1.548333 0.000000 15 C 4.177891 3.769886 2.560154 1.561604 0.000000 16 C 4.344726 3.973159 3.596002 2.563604 1.398168 17 C 4.845663 4.977267 4.736197 3.832048 2.395783 18 C 5.237630 5.729027 5.113389 4.359681 2.798106 19 C 5.075545 5.575847 4.446956 3.866969 2.435109 20 C 4.529556 4.650708 3.164205 2.587569 1.395659 21 C 5.668727 4.637683 2.492419 1.477767 2.424082 22 C 6.825154 5.510365 3.564256 2.565714 3.609045 23 C 8.803971 7.155889 5.615624 4.720323 5.829870 24 C 9.012548 7.591857 5.670031 4.785937 5.750580 25 C 10.377624 9.017448 6.990914 6.156747 7.027551 26 C 11.481540 9.980688 8.107864 7.287178 8.231479 27 C 12.749209 11.304539 9.344681 8.548199 9.429073 28 C 13.017577 11.747458 9.605186 8.834267 9.585649 29 C 12.061793 10.948511 8.689417 7.934546 8.580380 30 C 10.717845 9.578541 7.347819 6.561120 7.249650 31 C 14.392046 13.155752 10.978234 10.229298 10.940147 32 H 1.081786 3.132140 4.452932 5.275243 4.931279 33 H 3.148273 1.080315 2.845328 3.366132 4.164437 34 H 4.495490 3.750812 3.837959 2.795647 2.181871 35 H 6.026294 6.686950 6.189006 5.445068 3.883778 36 H 5.947964 5.246324 2.895078 2.195103 2.667039 37 H 9.627314 7.870587 6.525834 5.665650 6.792308 38 H 11.451371 9.813106 8.150409 7.331461 8.366461 39 H 13.614500 12.086760 10.224325 9.433989 10.358337 40 H 12.455967 11.492261 9.143971 8.431333 8.956365 41 H 10.017139 9.040526 6.715193 5.953578 6.519244 42 H 3.744313 3.331863 1.087828 2.177472 2.830791 43 H 4.104153 2.765287 1.092663 2.153518 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646964 6.067219 5.479318 4.284498 23 C 6.414972 7.602356 8.202056 7.777738 6.647827 24 C 6.527174 7.604952 7.972627 7.379536 6.293727 25 C 7.832815 8.820447 9.069054 8.415455 7.410140 26 C 8.945309 9.968652 10.312229 9.730767 8.717225 27 C 10.172066 11.131856 11.384902 10.759279 9.803858 28 C 10.416320 11.275090 11.357252 10.635660 9.762940 29 C 9.485151 10.280401 10.246936 9.451552 8.620879 30 C 8.160470 9.013466 9.047371 8.270072 7.369425 31 C 11.776182 12.586617 12.607961 11.866758 11.047567 32 H 5.000544 5.241976 5.486647 5.394422 5.087131 33 H 4.300763 5.449116 6.348538 6.246879 5.236285 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849427 4.837391 3.896470 2.686611 37 H 7.272335 8.465937 9.144899 8.791929 7.676540 38 H 8.983552 10.075314 10.557513 10.066556 9.009354 39 H 11.048883 12.032405 12.346633 11.765156 10.798672 40 H 9.907334 10.605307 10.431480 9.569854 8.831236 41 H 7.503728 8.288938 8.208074 7.354526 6.492999 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472026 5.549003 4.971920 3.755136 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597222 7.805641 9.842519 10.005948 11.351717 33 H 4.647223 5.271736 6.603636 7.213385 8.658362 34 H 3.873505 4.588182 6.223196 6.566503 7.935165 35 H 6.005749 7.061181 9.142906 8.881048 9.915789 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770795 3.486510 5.206115 5.384990 6.700204 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487285 13.738756 13.958788 12.959236 11.629354 33 H 9.507334 10.859030 11.417969 10.729579 9.360935 34 H 8.931261 10.212927 10.598098 9.781298 8.437584 35 H 11.153772 12.180407 12.100531 10.974758 9.830279 36 H 6.252467 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267001 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300296 9.451330 9.560339 8.541185 7.253268 43 H 7.709339 8.960059 9.317235 8.507822 7.182324 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836671 4.164461 0.000000 34 H 11.984380 5.223665 3.852420 0.000000 35 H 13.307609 6.126658 7.329465 4.260472 0.000000 36 H 8.631985 6.781972 5.425848 4.510786 5.821473 37 H 6.598439 10.681443 7.212185 6.970566 10.069945 38 H 4.576431 12.486826 9.236138 8.839417 11.426788 39 H 2.672283 14.623216 11.575175 11.020792 13.142597 40 H 2.674148 13.303335 11.360269 10.304004 11.101881 41 H 4.593631 10.882848 8.935063 7.895911 8.978530 42 H 10.884171 4.586843 3.829282 4.541556 6.136277 43 H 10.692089 5.131897 2.758255 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210972 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547981 6.333949 4.960909 4.306049 0.000000 41 H 4.115004 4.805207 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473762 10.384867 8.879250 43 H 3.314897 6.033925 7.672026 9.782398 9.039691 41 42 43 41 H 0.000000 42 H 6.513171 0.000000 43 H 6.669748 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469512655 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1974 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3462 1164. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 0.000000047 0.000000144 2 9 -0.000001518 -0.000000409 0.000000716 3 9 -0.000000551 -0.000000224 -0.000000479 4 8 -0.000000455 -0.000000215 -0.000000067 5 1 -0.000000670 -0.000000157 0.000000295 6 7 -0.000001507 -0.000000503 -0.000000742 7 7 -0.000001145 -0.000000389 -0.000000806 8 7 -0.000001011 -0.000000401 -0.000000749 9 7 0.000000535 0.000000137 0.000000020 10 7 0.000002581 0.000000814 0.000000453 11 6 -0.000001575 -0.000000557 -0.000000779 12 6 -0.000001134 -0.000000387 -0.000000613 13 6 -0.000000645 -0.000000250 -0.000000543 14 6 -0.000000498 -0.000000085 -0.000000238 15 6 -0.000000670 -0.000000352 0.000000132 16 6 -0.000001065 -0.000000318 0.000000250 17 6 -0.000001285 -0.000000297 0.000000444 18 6 -0.000001226 -0.000000431 0.000000316 19 6 -0.000001034 -0.000000344 0.000000006 20 6 -0.000000784 -0.000000137 -0.000000123 21 6 -0.000000124 -0.000000038 -0.000000196 22 6 0.000000160 0.000000125 0.000000129 23 6 0.000000652 0.000000190 0.000000286 24 6 0.000000755 0.000000283 0.000000292 25 6 0.000001175 0.000000409 0.000000224 26 6 0.000001433 0.000000497 0.000000416 27 6 0.000001805 0.000000615 0.000000434 28 6 0.000001907 0.000000593 0.000000345 29 6 0.000001619 0.000000488 0.000000271 30 6 0.000001260 0.000000371 0.000000181 31 6 0.000002226 0.000000777 0.000000557 32 1 -0.000001796 -0.000000630 -0.000000926 33 1 -0.000001020 -0.000000356 -0.000000529 34 1 -0.000001076 -0.000000323 0.000000378 35 1 -0.000001451 -0.000000401 0.000000492 36 1 -0.000000069 -0.000000032 -0.000000210 37 1 0.000000787 0.000000268 0.000000427 38 1 0.000001383 0.000000442 0.000000457 39 1 0.000002015 0.000000658 0.000000586 40 1 0.000001677 0.000000548 0.000000207 41 1 0.000001039 0.000000333 0.000000092 42 1 -0.000000548 -0.000000189 -0.000000815 43 1 -0.000000353 -0.000000168 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 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 23 24 25 32 DE= -1.14D-11 DEPred=-6.51D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00272 0.00440 0.00511 0.00687 Eigenvalues --- 0.01177 0.01511 0.01549 0.01708 0.01796 Eigenvalues --- 0.01825 0.01887 0.01902 0.02052 0.02074 Eigenvalues --- 0.02077 0.02121 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02240 Eigenvalues --- 0.02335 0.02376 0.02397 0.02456 0.02505 Eigenvalues --- 0.02541 0.03766 0.04792 0.04975 0.05505 Eigenvalues --- 0.05945 0.06254 0.06671 0.07204 0.07423 Eigenvalues --- 0.07619 0.08493 0.09403 0.11350 0.12723 Eigenvalues --- 0.14843 0.15722 0.15842 0.15899 0.15960 Eigenvalues --- 0.16000 0.16006 0.16014 0.16029 0.16077 Eigenvalues --- 0.16186 0.16395 0.18846 0.21714 0.22048 Eigenvalues --- 0.22682 0.23007 0.23140 0.23693 0.23758 Eigenvalues --- 0.23828 0.23995 0.24191 0.24791 0.24976 Eigenvalues --- 0.25086 0.25157 0.25409 0.25861 0.26295 Eigenvalues --- 0.27643 0.28366 0.32116 0.32975 0.34392 Eigenvalues --- 0.34449 0.34836 0.34986 0.35248 0.35329 Eigenvalues --- 0.35367 0.35398 0.35447 0.35535 0.35797 Eigenvalues --- 0.35869 0.35915 0.36410 0.37229 0.39984 Eigenvalues --- 0.40619 0.40867 0.41252 0.41890 0.42490 Eigenvalues --- 0.43098 0.44414 0.45365 0.45807 0.46046 Eigenvalues --- 0.46622 0.46798 0.46857 0.47403 0.48652 Eigenvalues --- 0.49196 0.50825 0.51713 0.52381 0.52465 Eigenvalues --- 0.53519 0.54403 0.54917 0.56271 0.57958 Eigenvalues --- 0.59850 0.65557 1.27157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.23207120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.43040974D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 -0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10795 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33354 D22 -2.41290 0.00000 0.00000 0.00001 0.00001 -2.41289 D23 -1.31350 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77513 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00508 -0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 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-0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09280 -0.00000 0.00000 -0.00004 -0.00004 -3.09284 D80 0.04960 -0.00000 0.00000 -0.00004 -0.00004 0.04956 D81 0.05907 -0.00000 0.00000 -0.00004 -0.00004 0.05903 D82 -3.08171 -0.00000 0.00000 -0.00004 -0.00004 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.603835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200626 5.357230 7.722666 2 9 0 -0.350056 7.417851 1.469979 3 9 0 2.952524 10.149520 4.814063 4 8 0 2.729993 5.925613 5.047770 5 1 0 1.785371 5.732428 4.980162 6 7 0 5.158025 6.088393 1.631713 7 7 0 4.905977 8.150191 2.525432 8 7 0 4.745919 7.199256 3.470933 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105439 9.146819 15.942423 11 6 0 5.151546 7.433784 1.444381 12 6 0 4.894520 5.980126 2.920727 13 6 0 4.414282 7.548993 4.828288 14 6 0 2.914484 7.317070 5.135128 15 6 0 2.014348 8.094510 4.123225 16 6 0 1.193764 7.391087 3.236257 17 6 0 0.433752 8.105502 2.322844 18 6 0 0.417034 9.501037 2.306726 19 6 0 1.256514 10.198837 3.160286 20 6 0 2.045251 9.486302 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206214 7.121748 7.593399 23 6 0 1.769302 5.504717 9.340528 24 6 0 1.643071 6.851369 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069866 6.427780 12.128663 27 6 0 0.715872 6.893175 13.384865 28 6 0 0.558396 8.268919 13.596045 29 6 0 0.758892 9.171525 12.542651 30 6 0 1.112134 8.695783 11.291341 31 6 0 0.192351 8.753060 14.890457 32 1 0 5.339362 7.900544 0.486717 33 1 0 4.803790 5.067522 3.491694 34 1 0 1.168457 6.308340 3.198766 35 1 0 -0.298960 9.996179 1.650172 36 1 0 2.576853 8.920259 6.596041 37 1 0 1.618857 4.621666 9.947169 38 1 0 1.191267 5.359517 11.987054 39 1 0 0.562142 6.197523 14.202283 40 1 0 0.636591 10.236027 12.709969 41 1 0 1.268615 9.385523 10.469701 42 1 0 4.668213 8.597178 4.970395 43 1 0 4.998997 6.932072 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440955 4.571710 0.966541 0.000000 6 N 6.810325 5.668560 5.611091 4.194196 4.765880 7 N 6.490825 5.410747 3.612635 4.005726 4.648598 8 N 5.286664 5.479102 3.704635 2.858766 3.632382 9 N 2.601584 7.617480 4.740392 4.200517 4.263144 10 N 9.340413 14.577407 11.584340 11.709369 11.636340 11 C 7.241331 5.501685 4.854449 4.595967 5.169864 12 C 5.541090 5.628259 4.973923 3.035203 3.737570 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810471 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802962 2.867181 2.393046 2.697774 22 C 1.769256 6.642173 4.177210 2.860998 2.989369 23 C 1.680854 8.372414 6.592655 4.419034 4.366338 24 C 2.560235 8.511619 6.059291 4.890798 4.877585 25 C 3.989376 9.734743 7.067202 6.350158 6.313074 26 C 4.673062 10.798332 8.420162 7.290216 7.217793 27 C 6.051786 11.973971 9.437427 8.631339 8.551619 28 C 6.758064 12.189794 9.294714 9.125783 9.064915 29 C 6.313454 11.265399 8.093180 8.402050 8.370920 30 C 5.006615 10.011506 6.888796 7.019508 7.004691 31 C 8.181813 13.497638 10.540511 10.550478 10.482170 32 H 8.287284 5.793899 5.429624 5.613587 6.125571 33 H 4.976095 6.014442 5.567993 2.730993 3.430523 34 H 4.736629 2.554526 4.532852 2.450243 1.971199 35 H 8.040086 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141008 7.660588 5.190280 5.092414 38 H 4.382216 10.826878 8.803292 7.130345 7.041915 39 H 6.736182 12.823138 10.462833 9.411622 9.314511 40 H 7.149969 11.629831 8.228995 9.037217 9.019535 41 H 4.964070 9.353439 5.950250 6.595752 6.614165 42 H 4.915410 6.231112 2.319007 3.301507 4.064194 43 H 3.896827 6.723815 3.877008 2.525776 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025432 0.000000 10 N 15.551670 14.356992 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303569 13 C 3.592297 2.430298 1.440386 4.668066 12.103922 14 C 4.337862 3.386835 2.477414 3.778004 11.369500 15 C 4.484958 3.304174 2.947617 4.639424 12.053808 16 C 4.470676 3.855132 3.565063 5.563117 12.892524 17 C 5.183160 4.477035 4.553479 6.595659 13.669967 18 C 5.880372 4.692891 5.039128 6.838169 13.650300 19 C 5.869760 4.233034 4.611934 6.140155 12.897468 20 C 5.192174 3.494991 3.581924 5.041586 12.115572 21 C 5.764456 4.599148 3.765538 2.377534 9.926272 22 C 6.732214 5.833584 4.842606 1.341995 8.896677 23 C 8.440969 7.955049 6.795871 2.303915 7.769464 24 C 8.857030 8.010928 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355436 2.435642 5.383634 26 C 11.270058 10.483535 9.437417 3.713692 4.829004 27 C 12.590353 11.707449 10.706120 4.855403 3.506361 28 C 13.002173 11.894285 11.008970 5.056412 2.591694 29 C 12.161688 10.889726 10.103579 4.214283 3.508009 30 C 10.792411 9.567240 8.752301 2.829913 4.828921 31 C 14.406688 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991491 34 H 4.291933 4.220765 3.696761 5.770596 13.117948 35 H 6.711916 5.591523 6.048863 7.762747 14.318775 36 H 6.271082 4.752651 4.175285 2.554831 9.726298 37 H 9.155534 8.850866 7.639641 3.340623 7.706704 38 H 11.113034 10.540837 9.409810 4.073035 5.627614 39 H 13.384815 12.610736 11.561545 5.818419 3.488854 40 H 12.663885 11.238468 10.557857 4.853387 3.490808 41 H 10.203363 8.824277 8.115058 2.468929 5.647627 42 H 4.204845 2.496833 2.051490 4.771951 11.978116 43 H 3.976957 3.229452 2.076829 4.559113 11.819209 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317370 3.257535 1.548333 0.000000 15 C 4.177892 3.769882 2.560154 1.561604 0.000000 16 C 4.344731 3.973156 3.596003 2.563604 1.398168 17 C 4.845667 4.977262 4.736198 3.832049 2.395783 18 C 5.237631 5.729022 5.113389 4.359682 2.798106 19 C 5.075542 5.575841 4.446955 3.866969 2.435109 20 C 4.529554 4.650703 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510367 3.564259 2.565715 3.609042 23 C 8.803978 7.155896 5.615630 4.720324 5.829866 24 C 9.012552 7.591863 5.670036 4.785937 5.750575 25 C 10.377628 9.017455 6.990920 6.156748 7.027545 26 C 11.481553 9.980704 8.107880 7.287180 8.231469 27 C 12.749220 11.304553 9.344696 8.548201 9.429062 28 C 13.017581 11.747465 9.605192 8.834267 9.585642 29 C 12.061789 10.948509 8.689413 7.934543 8.580377 30 C 10.717841 9.578538 7.347814 6.561118 7.249649 31 C 14.392049 13.155758 10.978239 10.229297 10.940140 32 H 1.081786 3.132140 4.452932 5.275245 4.931281 33 H 3.148273 1.080315 2.845328 3.366128 4.164430 34 H 4.495497 3.750810 3.837961 2.795647 2.181871 35 H 6.026295 6.686944 6.189006 5.445068 3.883777 36 H 5.947962 5.246322 2.895077 2.195103 2.667039 37 H 9.627320 7.870594 6.525840 5.665650 6.792303 38 H 11.451391 9.813130 8.150434 7.331465 8.366449 39 H 13.614515 12.086780 10.224345 9.433991 10.358324 40 H 12.455956 11.492254 9.143960 8.431329 8.956365 41 H 10.017127 9.040515 6.715177 5.953574 6.519247 42 H 3.744312 3.331864 1.087828 2.177472 2.830791 43 H 4.104153 2.765289 1.092663 2.153518 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481326 5.646959 6.067214 5.479315 4.284496 23 C 6.414964 7.602347 8.202047 7.777732 6.647824 24 C 6.527165 7.604941 7.972617 7.379529 6.293723 25 C 7.832804 8.820434 9.069041 8.415446 7.410134 26 C 8.945289 9.968625 10.312204 9.730750 8.717216 27 C 10.172046 11.131830 11.384876 10.759261 9.803848 28 C 10.416308 11.275074 11.357236 10.635648 9.762932 29 C 9.485148 10.280398 10.246932 9.451548 8.620875 30 C 8.160470 9.013466 9.047370 8.270071 7.369423 31 C 11.776170 12.586600 12.607944 11.866744 11.047559 32 H 5.000551 5.241983 5.486650 5.394421 5.087130 33 H 4.300755 5.449107 6.348530 6.246871 5.236278 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837391 3.896469 2.686611 37 H 7.272326 8.465927 9.144890 8.791923 7.676537 38 H 8.983526 10.075278 10.557480 10.066534 9.009343 39 H 11.048858 12.032370 12.346600 11.765133 10.798660 40 H 9.907337 10.605312 10.431485 9.569855 8.831234 41 H 7.503738 8.288952 8.208087 7.354533 6.493001 42 H 4.066164 5.018161 5.097511 4.181088 2.926763 43 H 4.459000 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597222 7.805643 9.842525 10.005952 11.351721 33 H 4.647222 5.271738 6.603644 7.213391 8.658369 34 H 3.873503 4.588177 6.223188 6.566494 7.935155 35 H 6.005747 7.061175 9.142895 8.881036 9.915774 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192070 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770797 3.486516 5.206125 5.385001 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487296 13.738765 13.958790 12.959230 11.629349 33 H 9.507351 10.859047 11.417977 10.729579 9.360934 34 H 8.931240 10.212907 10.598087 9.781296 8.437584 35 H 11.153741 12.180375 12.100511 10.974754 9.830278 36 H 6.252469 7.325329 7.314264 6.223366 4.923579 37 H 2.884850 4.218162 5.267004 5.308229 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300313 9.451345 9.560344 8.541178 7.253260 43 H 7.709365 8.960083 9.317246 8.507820 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836680 4.164461 0.000000 34 H 11.984368 5.223675 3.852413 0.000000 35 H 13.307588 6.126662 7.329456 4.260471 0.000000 36 H 8.631983 6.781971 5.425846 4.510785 5.821472 37 H 6.598442 10.681449 7.212193 6.970557 10.069934 38 H 4.576430 12.486844 9.236164 8.839389 11.426747 39 H 2.672283 14.623230 11.575197 11.020766 13.142556 40 H 2.674149 13.303324 11.360263 10.304008 11.101887 41 H 4.593631 10.882836 8.935053 7.895921 8.978546 42 H 10.884175 4.586841 3.829283 4.541558 6.136277 43 H 10.692100 5.131897 2.758259 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210971 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473790 10.384889 8.879234 43 H 3.314898 6.033935 7.672065 9.782430 9.039679 41 42 43 41 H 0.000000 42 H 6.513150 0.000000 43 H 6.669728 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470910567 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 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 0.000000222 0.000000045 0.000000056 2 9 -0.000001501 -0.000000399 0.000000724 3 9 -0.000000583 -0.000000268 -0.000000508 4 8 -0.000000447 -0.000000231 -0.000000069 5 1 -0.000000656 -0.000000139 0.000000292 6 7 -0.000001537 -0.000000456 -0.000000617 7 7 -0.000001150 -0.000000209 -0.000000954 8 7 -0.000000998 -0.000000500 -0.000000668 9 7 0.000000547 0.000000171 -0.000000041 10 7 0.000002574 0.000000831 0.000000501 11 6 -0.000001567 -0.000000639 -0.000000773 12 6 -0.000001079 -0.000000497 -0.000000774 13 6 -0.000000705 -0.000000230 -0.000000451 14 6 -0.000000529 -0.000000103 -0.000000221 15 6 -0.000000653 -0.000000292 0.000000138 16 6 -0.000001123 -0.000000336 0.000000198 17 6 -0.000001284 -0.000000263 0.000000446 18 6 -0.000001151 -0.000000312 0.000000375 19 6 -0.000001024 -0.000000686 0.000000041 20 6 -0.000000810 0.000000082 -0.000000177 21 6 -0.000000114 -0.000000055 -0.000000199 22 6 0.000000173 0.000000160 0.000000127 23 6 0.000000608 0.000000171 0.000000355 24 6 0.000000722 0.000000298 0.000000335 25 6 0.000001192 0.000000408 0.000000240 26 6 0.000001445 0.000000485 0.000000431 27 6 0.000001813 0.000000723 0.000000471 28 6 0.000001895 0.000000639 0.000000380 29 6 0.000001571 0.000000430 0.000000362 30 6 0.000001238 0.000000393 0.000000206 31 6 0.000002273 0.000000705 0.000000365 32 1 -0.000001798 -0.000000621 -0.000000907 33 1 -0.000001018 -0.000000331 -0.000000516 34 1 -0.000001073 -0.000000338 0.000000386 35 1 -0.000001460 -0.000000416 0.000000488 36 1 -0.000000069 -0.000000024 -0.000000215 37 1 0.000000790 0.000000223 0.000000466 38 1 0.000001417 0.000000418 0.000000438 39 1 0.000002039 0.000000656 0.000000576 40 1 0.000001664 0.000000522 0.000000185 41 1 0.000001021 0.000000336 0.000000066 42 1 -0.000000522 -0.000000166 -0.000000816 43 1 -0.000000356 -0.000000187 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000048 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 23 24 25 33 DE= 2.00D-11 DEPred=-2.60D-12 R=-7.68D+00 Trust test=-7.68D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00255 0.00469 0.00519 0.00693 Eigenvalues --- 0.01180 0.01509 0.01546 0.01707 0.01796 Eigenvalues --- 0.01826 0.01884 0.01923 0.02049 0.02074 Eigenvalues --- 0.02077 0.02121 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02243 Eigenvalues --- 0.02333 0.02377 0.02398 0.02461 0.02505 Eigenvalues --- 0.02539 0.03800 0.04798 0.04969 0.05508 Eigenvalues --- 0.06002 0.06259 0.06679 0.07167 0.07408 Eigenvalues --- 0.07617 0.08493 0.09411 0.11294 0.12719 Eigenvalues --- 0.14803 0.15721 0.15850 0.15896 0.15970 Eigenvalues --- 0.16001 0.16007 0.16014 0.16026 0.16075 Eigenvalues --- 0.16185 0.16424 0.18964 0.21706 0.22052 Eigenvalues --- 0.22686 0.23013 0.23139 0.23711 0.23802 Eigenvalues --- 0.23847 0.24002 0.24195 0.24816 0.24990 Eigenvalues --- 0.25115 0.25150 0.25388 0.25862 0.26302 Eigenvalues --- 0.27640 0.28368 0.32086 0.32969 0.34382 Eigenvalues --- 0.34446 0.34856 0.34985 0.35252 0.35330 Eigenvalues --- 0.35368 0.35399 0.35446 0.35537 0.35799 Eigenvalues --- 0.35875 0.35914 0.36416 0.37433 0.40037 Eigenvalues --- 0.40669 0.40791 0.41230 0.41905 0.42492 Eigenvalues --- 0.43166 0.44401 0.45423 0.45818 0.46271 Eigenvalues --- 0.46627 0.46793 0.46967 0.47408 0.48619 Eigenvalues --- 0.49193 0.50791 0.51693 0.52356 0.52539 Eigenvalues --- 0.53515 0.54378 0.54908 0.56335 0.57927 Eigenvalues --- 0.59848 0.65515 1.27158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.75705178D-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: 0.21317 0.78683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 -0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 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-0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 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-3.12764 0.00000 -0.00000 -0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 -0.00000 -0.00000 2.00508 D42 -1.08076 0.00000 -0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 -0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00000 0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00000 0.00000 0.00001 -1.94695 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00000 0.00000 0.00001 2.23851 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 -0.00000 0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 -0.00000 0.00000 -0.00000 3.06095 D55 0.05278 0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12600 -0.00000 -0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 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0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09284 0.00000 0.00003 -0.00000 0.00003 -3.09281 D80 0.04956 0.00000 0.00003 -0.00000 0.00003 0.04959 D81 0.05903 0.00000 0.00003 -0.00000 0.00003 0.05906 D82 -3.08175 0.00000 0.00003 -0.00000 0.00003 -3.08172 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.210893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357231 7.722664 2 9 0 -0.350045 7.417866 1.469962 3 9 0 2.952526 10.149521 4.814065 4 8 0 2.729980 5.925614 5.047767 5 1 0 1.785357 5.732434 4.980159 6 7 0 5.158026 6.088383 1.631721 7 7 0 4.905981 8.150182 2.525437 8 7 0 4.745917 7.199249 3.470938 9 7 0 1.882799 7.727776 8.746260 10 7 0 -0.105426 9.146814 15.942429 11 6 0 5.151552 7.433774 1.444388 12 6 0 4.894516 5.980118 2.920735 13 6 0 4.414276 7.548987 4.828292 14 6 0 2.914476 7.317071 5.135127 15 6 0 2.014347 8.094515 4.123220 16 6 0 1.193765 7.391095 3.236248 17 6 0 0.433760 8.105513 2.322832 18 6 0 0.417046 9.501048 2.306715 19 6 0 1.256523 10.198845 3.160281 20 6 0 2.045255 9.486307 4.024099 21 6 0 2.562808 7.842214 6.470923 22 6 0 2.206204 7.121750 7.593397 23 6 0 1.769293 5.504718 9.340527 24 6 0 1.643066 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069900 6.427781 12.128672 27 6 0 0.715909 6.893175 13.384875 28 6 0 0.558402 8.268916 13.596048 29 6 0 0.758864 9.171521 12.542647 30 6 0 1.112102 8.695780 11.291336 31 6 0 0.192361 8.753056 14.890462 32 1 0 5.339373 7.900532 0.486724 33 1 0 4.803782 5.067515 3.491702 34 1 0 1.168456 6.308348 3.198756 35 1 0 -0.298943 9.996193 1.650158 36 1 0 2.576845 8.920260 6.596040 37 1 0 1.618847 4.621667 9.947167 38 1 0 1.191328 5.359521 11.987068 39 1 0 0.562207 6.197524 14.202299 40 1 0 0.636538 10.236021 12.709960 41 1 0 1.268557 9.385520 10.469689 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998986 6.932065 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060337 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440958 4.571710 0.966541 0.000000 6 N 6.810320 5.668557 5.611095 4.194196 4.765882 7 N 6.490821 5.410742 3.612639 4.005725 4.648598 8 N 5.286659 5.479099 3.704638 2.858765 3.632383 9 N 2.601584 7.617490 4.740392 4.200517 4.263144 10 N 9.340413 14.577429 11.584342 11.709369 11.636341 11 C 7.241327 5.501680 4.854454 4.595966 5.169865 12 C 5.541084 5.628258 4.973927 3.035203 3.737572 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463950 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478379 17 C 6.311340 1.347070 4.090036 4.177303 3.810473 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393046 2.697773 22 C 1.769256 6.642180 4.177210 2.860998 2.989369 23 C 1.680854 8.372426 6.592654 4.419033 4.366340 24 C 2.560235 8.511632 6.059291 4.890798 4.877587 25 C 3.989375 9.734759 7.067202 6.350157 6.313075 26 C 4.673061 10.798362 8.420160 7.290216 7.217799 27 C 6.051785 11.974001 9.437426 8.631339 8.551625 28 C 6.758063 12.189813 9.294715 9.125783 9.064917 29 C 6.313454 11.265405 8.093183 8.402050 8.370917 30 C 5.006614 10.011510 6.888799 7.019508 7.004687 31 C 8.181812 13.497658 10.540512 10.550478 10.482171 32 H 8.287280 5.793893 5.429629 5.613586 6.125572 33 H 4.976088 6.014442 5.567996 2.730994 3.430526 34 H 4.736635 2.554526 4.532851 2.450242 1.971203 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755797 6.091023 2.197192 3.374686 3.660569 37 H 2.414109 9.141021 7.660588 5.190281 5.092416 38 H 4.382215 10.826917 8.803288 7.130344 7.041925 39 H 6.736181 12.823176 10.462831 9.411621 9.314519 40 H 7.149969 11.629829 8.229000 9.037217 9.019529 41 H 4.964070 9.353429 5.950255 6.595752 6.614156 42 H 4.915406 6.231110 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929407 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386835 2.477414 3.778004 11.369501 15 C 4.484959 3.304173 2.947617 4.639428 12.053816 16 C 4.470675 3.855128 3.565062 5.563124 12.892536 17 C 5.183160 4.477031 4.553478 6.595668 13.669984 18 C 5.880374 4.692890 5.039128 6.838177 13.650317 19 C 5.869763 4.233035 4.611935 6.140160 12.897481 20 C 5.192177 3.494992 3.581926 5.041590 12.115580 21 C 5.764456 4.599148 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842604 1.341995 8.896677 23 C 8.440963 7.955045 6.795866 2.303915 7.769463 24 C 8.857025 8.010925 6.990613 1.335865 6.853910 25 C 10.280147 9.321200 8.355431 2.435643 5.383633 26 C 11.270046 10.483525 9.437405 3.713691 4.829004 27 C 12.590342 11.707440 10.706109 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889730 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752304 2.829915 4.828921 31 C 14.406684 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434046 33 H 2.151091 3.232174 2.132621 6.574154 13.991483 34 H 4.291929 4.220759 3.696757 5.770603 13.117960 35 H 6.711918 5.591521 6.048863 7.762756 14.318796 36 H 6.271084 4.752652 4.175286 2.554831 9.726299 37 H 9.155528 8.850861 7.639636 3.340623 7.706701 38 H 11.113017 10.540820 9.409791 4.073034 5.627615 39 H 13.384801 12.610723 11.561530 5.818419 3.488854 40 H 12.663891 11.238477 10.557864 4.853389 3.490808 41 H 10.203370 8.824288 8.115068 2.468931 5.647627 42 H 4.204845 2.496833 2.051490 4.771948 11.978111 43 H 3.976957 3.229452 2.076829 4.559106 11.819199 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317370 3.257535 1.548333 0.000000 15 C 4.177892 3.769884 2.560154 1.561604 0.000000 16 C 4.344728 3.973155 3.596001 2.563604 1.398168 17 C 4.845664 4.977262 4.736197 3.832049 2.395783 18 C 5.237631 5.729023 5.113388 4.359681 2.798106 19 C 5.075545 5.575844 4.446955 3.866968 2.435109 20 C 4.529556 4.650706 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424082 22 C 6.825155 5.510364 3.564256 2.565715 3.609045 23 C 8.803973 7.155889 5.615624 4.720324 5.829870 24 C 9.012549 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156748 7.027551 26 C 11.481543 9.980691 8.107867 7.287178 8.231478 27 C 12.749211 11.304541 9.344684 8.548200 9.429072 28 C 13.017578 11.747459 9.605187 8.834267 9.585649 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155752 10.978234 10.229298 10.940147 32 H 1.081786 3.132140 4.452932 5.275244 4.931281 33 H 3.148273 1.080315 2.845328 3.366129 4.164432 34 H 4.495492 3.750807 3.837959 2.795647 2.181871 35 H 6.026295 6.686946 6.189006 5.445068 3.883778 36 H 5.947964 5.246323 2.895078 2.195103 2.667039 37 H 9.627315 7.870587 6.525834 5.665650 6.792308 38 H 11.451375 9.813110 8.150413 7.331462 8.366460 39 H 13.614503 12.086763 10.224328 9.433989 10.358335 40 H 12.455964 11.492259 9.143968 8.431332 8.956367 41 H 10.017137 9.040523 6.715189 5.953577 6.519246 42 H 3.744312 3.331864 1.087828 2.177472 2.830790 43 H 4.104153 2.765288 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669993 4.969573 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414972 7.602357 8.202057 7.777738 6.647828 24 C 6.527174 7.604952 7.972627 7.379536 6.293727 25 C 7.832815 8.820447 9.069053 8.415455 7.410140 26 C 8.945307 9.968649 10.312227 9.730765 8.717224 27 C 10.172064 11.131854 11.384899 10.759277 9.803857 28 C 10.416320 11.275090 11.357252 10.635659 9.762939 29 C 9.485153 10.280404 10.246938 9.451553 8.620879 30 C 8.160472 9.013469 9.047373 8.270074 7.369426 31 C 11.776182 12.586617 12.607961 11.866757 11.047567 32 H 5.000547 5.241979 5.486649 5.394423 5.087132 33 H 4.300756 5.449109 6.348532 6.246874 5.236281 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849427 4.837391 3.896469 2.686611 37 H 7.272335 8.465938 9.144899 8.791929 7.676541 38 H 8.983549 10.075309 10.557509 10.066553 9.009352 39 H 11.048880 12.032401 12.346629 11.765152 10.798670 40 H 9.907337 10.605311 10.431484 9.569856 8.831236 41 H 7.503732 8.288944 8.208079 7.354529 6.493000 42 H 4.066163 5.018159 5.097510 4.181088 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597223 7.805642 9.842521 10.005950 11.351718 33 H 4.647222 5.271735 6.603636 7.213385 8.658362 34 H 3.873505 4.588182 6.223197 6.566503 7.935165 35 H 6.005749 7.061181 9.142906 8.881048 9.915789 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486510 5.206116 5.384991 6.700205 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487287 13.738758 13.958788 12.959235 11.629354 33 H 9.507336 10.859033 11.417969 10.729578 9.360934 34 H 8.931259 10.212925 10.598098 9.781300 8.437586 35 H 11.153769 12.180403 12.100530 10.974760 9.830281 36 H 6.252467 7.325328 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300299 9.451332 9.560339 8.541183 7.253265 43 H 7.709343 8.960063 9.317236 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836672 4.164461 0.000000 34 H 11.984380 5.223668 3.852412 0.000000 35 H 13.307608 6.126661 7.329458 4.260472 0.000000 36 H 8.631985 6.781973 5.425846 4.510786 5.821473 37 H 6.598439 10.681444 7.212185 6.970567 10.069946 38 H 4.576431 12.486830 9.236142 8.839413 11.426782 39 H 2.672283 14.623219 11.575178 11.020788 13.142592 40 H 2.674148 13.303333 11.360266 10.304007 11.101886 41 H 4.593631 10.882846 8.935059 7.895915 8.978536 42 H 10.884171 4.586842 3.829283 4.541556 6.136277 43 H 10.692090 5.131897 2.758258 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450569 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115002 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473767 10.384871 8.879246 43 H 3.314898 6.033925 7.672033 9.782404 9.039687 41 42 43 41 H 0.000000 42 H 6.513166 0.000000 43 H 6.669742 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469326305 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2363 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 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 0.000000188 0.000000067 0.000000198 2 9 -0.000001526 -0.000000422 0.000000713 3 9 -0.000000508 -0.000000183 -0.000000434 4 8 -0.000000497 -0.000000178 -0.000000038 5 1 -0.000000641 -0.000000172 0.000000284 6 7 -0.000001502 -0.000000519 -0.000000798 7 7 -0.000001192 -0.000000466 -0.000000746 8 7 -0.000000992 -0.000000337 -0.000000768 9 7 0.000000524 0.000000161 0.000000043 10 7 0.000002576 0.000000816 0.000000461 11 6 -0.000001556 -0.000000548 -0.000000782 12 6 -0.000001149 -0.000000331 -0.000000550 13 6 -0.000000598 -0.000000247 -0.000000604 14 6 -0.000000492 -0.000000102 -0.000000269 15 6 -0.000000720 -0.000000378 0.000000094 16 6 -0.000001041 -0.000000294 0.000000276 17 6 -0.000001256 -0.000000328 0.000000475 18 6 -0.000001260 -0.000000436 0.000000303 19 6 -0.000001043 -0.000000233 -0.000000013 20 6 -0.000000802 -0.000000255 -0.000000142 21 6 -0.000000128 -0.000000044 -0.000000148 22 6 0.000000168 0.000000074 0.000000100 23 6 0.000000653 0.000000177 0.000000250 24 6 0.000000772 0.000000273 0.000000215 25 6 0.000001175 0.000000405 0.000000243 26 6 0.000001427 0.000000474 0.000000458 27 6 0.000001802 0.000000630 0.000000446 28 6 0.000001896 0.000000588 0.000000377 29 6 0.000001612 0.000000485 0.000000284 30 6 0.000001253 0.000000416 0.000000186 31 6 0.000002249 0.000000757 0.000000494 32 1 -0.000001795 -0.000000626 -0.000000929 33 1 -0.000001013 -0.000000378 -0.000000524 34 1 -0.000001071 -0.000000304 0.000000381 35 1 -0.000001438 -0.000000403 0.000000491 36 1 -0.000000066 -0.000000032 -0.000000218 37 1 0.000000795 0.000000283 0.000000418 38 1 0.000001382 0.000000448 0.000000455 39 1 0.000002017 0.000000664 0.000000568 40 1 0.000001681 0.000000546 0.000000199 41 1 0.000001040 0.000000328 0.000000094 42 1 -0.000000542 -0.000000212 -0.000000802 43 1 -0.000000380 -0.000000167 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 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 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 23 24 25 34 DE= 1.05D-11 DEPred=-1.21D-11 R=-8.64D-01 Trust test=-8.64D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00270 0.00410 0.00513 0.00674 Eigenvalues --- 0.01165 0.01506 0.01545 0.01708 0.01796 Eigenvalues --- 0.01825 0.01878 0.01894 0.02051 0.02074 Eigenvalues --- 0.02077 0.02124 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02183 0.02209 0.02216 0.02243 Eigenvalues --- 0.02333 0.02382 0.02399 0.02457 0.02505 Eigenvalues --- 0.02536 0.03813 0.04793 0.04974 0.05510 Eigenvalues --- 0.05939 0.06258 0.06673 0.07189 0.07398 Eigenvalues --- 0.07633 0.08493 0.09371 0.11386 0.12743 Eigenvalues --- 0.14891 0.15724 0.15816 0.15898 0.15967 Eigenvalues --- 0.16001 0.16007 0.16014 0.16025 0.16075 Eigenvalues --- 0.16181 0.16353 0.18849 0.21671 0.22052 Eigenvalues --- 0.22679 0.23018 0.23174 0.23706 0.23761 Eigenvalues --- 0.23830 0.23979 0.24190 0.24792 0.25002 Eigenvalues --- 0.25065 0.25142 0.25388 0.25862 0.26307 Eigenvalues --- 0.27629 0.28381 0.32120 0.33081 0.34375 Eigenvalues --- 0.34498 0.34830 0.34985 0.35249 0.35330 Eigenvalues --- 0.35366 0.35397 0.35446 0.35537 0.35802 Eigenvalues --- 0.35866 0.35932 0.36385 0.37190 0.39943 Eigenvalues --- 0.40629 0.40783 0.41255 0.41911 0.42494 Eigenvalues --- 0.43134 0.44410 0.45348 0.45845 0.46030 Eigenvalues --- 0.46627 0.46736 0.46868 0.47400 0.48573 Eigenvalues --- 0.49226 0.50836 0.51676 0.52374 0.52459 Eigenvalues --- 0.53523 0.54397 0.54680 0.56313 0.57824 Eigenvalues --- 0.59859 0.65660 1.27110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.60024429D-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: 0.78029 0.21971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 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 3.34341 0.00000 -0.00000 0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 -0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 -0.00000 0.00000 -0.00000 2.79257 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 -0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 -0.00000 0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 -0.00000 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2.08501 -0.00000 -0.00000 0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 -0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 0.00000 2.19032 A48 2.12353 -0.00000 -0.00000 0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 0.00000 2.23397 A52 1.99482 0.00000 -0.00000 0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 0.00000 2.12210 A56 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 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-3.12764 D41 2.00508 0.00000 0.00000 -0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 -0.00000 0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 0.00000 -0.00000 0.10055 D46 -3.03396 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 -0.00000 0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 -0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05279 0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 -0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 -0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D76 3.13502 0.00000 -0.00000 0.00000 0.00000 3.13502 D77 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D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.950101D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357230 7.722664 2 9 0 -0.350047 7.417862 1.469966 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729983 5.925614 5.047768 5 1 0 1.785360 5.732432 4.980160 6 7 0 5.158026 6.088386 1.631718 7 7 0 4.905982 8.150185 2.525437 8 7 0 4.745917 7.199251 3.470937 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105429 9.146815 15.942428 11 6 0 5.151552 7.433777 1.444387 12 6 0 4.894516 5.980120 2.920732 13 6 0 4.414278 7.548988 4.828291 14 6 0 2.914478 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193765 7.391093 3.236250 17 6 0 0.433758 8.105511 2.322835 18 6 0 0.417043 9.501045 2.306718 19 6 0 1.256521 10.198843 3.160283 20 6 0 2.045254 9.486306 4.024100 21 6 0 2.562811 7.842213 6.470923 22 6 0 2.206206 7.121749 7.593397 23 6 0 1.769295 5.504717 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069892 6.427781 12.128670 27 6 0 0.715901 6.893175 13.384872 28 6 0 0.558401 8.268917 13.596047 29 6 0 0.758870 9.171523 12.542648 30 6 0 1.112109 8.695781 11.291336 31 6 0 0.192359 8.753057 14.890461 32 1 0 5.339372 7.900536 0.486723 33 1 0 4.803781 5.067516 3.491699 34 1 0 1.168456 6.308346 3.198758 35 1 0 -0.298948 9.996190 1.650162 36 1 0 2.576847 8.920259 6.596041 37 1 0 1.618849 4.621667 9.947168 38 1 0 1.191315 5.359520 11.987065 39 1 0 0.562193 6.197524 14.202295 40 1 0 0.636550 10.236023 12.709962 41 1 0 1.268569 9.385520 10.469691 42 1 0 4.668212 8.597173 4.970399 43 1 0 4.998989 6.932066 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440957 4.571710 0.966541 0.000000 6 N 6.810321 5.668557 5.611094 4.194196 4.765883 7 N 6.490822 5.410745 3.612638 4.005726 4.648599 8 N 5.286661 5.479100 3.704637 2.858765 3.632383 9 N 2.601584 7.617487 4.740392 4.200517 4.263144 10 N 9.340413 14.577423 11.584341 11.709369 11.636340 11 C 7.241328 5.501682 4.854452 4.595967 5.169866 12 C 5.541086 5.628257 4.973925 3.035202 3.737571 13 C 4.252234 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810473 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393046 2.697773 22 C 1.769256 6.642178 4.177210 2.860999 2.989368 23 C 1.680854 8.372423 6.592654 4.419034 4.366339 24 C 2.560235 8.511629 6.059291 4.890798 4.877586 25 C 3.989375 9.734756 7.067202 6.350158 6.313074 26 C 4.673061 10.798355 8.420160 7.290216 7.217797 27 C 6.051785 11.973994 9.437426 8.631339 8.551623 28 C 6.758063 12.189808 9.294714 9.125783 9.064916 29 C 6.313454 11.265403 8.093182 8.402050 8.370917 30 C 5.006614 10.011508 6.888798 7.019508 7.004688 31 C 8.181812 13.497653 10.540512 10.550478 10.482170 32 H 8.287282 5.793897 5.429628 5.613587 6.125574 33 H 4.976090 6.014439 5.567994 2.730993 3.430524 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040090 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141018 7.660588 5.190281 5.092415 38 H 4.382215 10.826908 8.803289 7.130344 7.041922 39 H 6.736182 12.823167 10.462831 9.411622 9.314517 40 H 7.149969 11.629828 8.228998 9.037218 9.019530 41 H 4.964070 9.353430 5.950254 6.595752 6.614158 42 H 4.915407 6.231110 2.319009 3.301507 4.064194 43 H 3.896821 6.723815 3.877009 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103918 14 C 4.337862 3.386835 2.477414 3.778004 11.369501 15 C 4.484958 3.304174 2.947617 4.639427 12.053814 16 C 4.470674 3.855131 3.565062 5.563122 12.892533 17 C 5.183159 4.477034 4.553478 6.595665 13.669980 18 C 5.880373 4.692892 5.039129 6.838174 13.650312 19 C 5.869762 4.233037 4.611935 6.140158 12.897477 20 C 5.192176 3.494993 3.581925 5.041588 12.115578 21 C 5.764456 4.599148 3.765537 2.377534 9.926273 22 C 6.732213 5.833583 4.842605 1.341995 8.896677 23 C 8.440965 7.955046 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853910 25 C 10.280149 9.321201 8.355433 2.435643 5.383633 26 C 11.270049 10.483528 9.437408 3.713691 4.829004 27 C 12.590345 11.707442 10.706112 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567243 8.752303 2.829914 4.828921 31 C 14.406685 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574155 13.991486 34 H 4.291929 4.220762 3.696758 5.770602 13.117958 35 H 6.711917 5.591524 6.048864 7.762753 14.318790 36 H 6.271083 4.752652 4.175286 2.554831 9.726299 37 H 9.155530 8.850863 7.639637 3.340623 7.706701 38 H 11.113021 10.540824 9.409795 4.073034 5.627615 39 H 13.384805 12.610726 11.561534 5.818419 3.488854 40 H 12.663890 11.238475 10.557863 4.853388 3.490808 41 H 10.203369 8.824285 8.115066 2.468930 5.647627 42 H 4.204845 2.496833 2.051490 4.771948 11.978112 43 H 3.976957 3.229451 2.076829 4.559108 11.819202 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317370 3.257535 1.548333 0.000000 15 C 4.177892 3.769882 2.560154 1.561604 0.000000 16 C 4.344729 3.973154 3.596002 2.563604 1.398168 17 C 4.845666 4.977261 4.736198 3.832049 2.395783 18 C 5.237632 5.729022 5.113389 4.359681 2.798106 19 C 5.075545 5.575842 4.446956 3.866968 2.435109 20 C 4.529556 4.650704 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424081 22 C 6.825156 5.510365 3.564257 2.565715 3.609044 23 C 8.803974 7.155891 5.615626 4.720324 5.829869 24 C 9.012550 7.591859 5.670032 4.785937 5.750579 25 C 10.377626 9.017451 6.990915 6.156748 7.027549 26 C 11.481545 9.980694 8.107870 7.287179 8.231476 27 C 12.749213 11.304544 9.344686 8.548200 9.429069 28 C 13.017578 11.747461 9.605188 8.834267 9.585647 29 C 12.061791 10.948510 8.689415 7.934545 8.580379 30 C 10.717843 9.578540 7.347816 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229297 10.940145 32 H 1.081786 3.132140 4.452932 5.275245 4.931282 33 H 3.148273 1.080315 2.845328 3.366128 4.164430 34 H 4.495494 3.750807 3.837959 2.795647 2.181871 35 H 6.026297 6.686945 6.189006 5.445068 3.883778 36 H 5.947964 5.246323 2.895078 2.195103 2.667039 37 H 9.627317 7.870590 6.525836 5.665650 6.792307 38 H 11.451379 9.813115 8.150417 7.331463 8.366457 39 H 13.614506 12.086767 10.224332 9.433990 10.358332 40 H 12.455962 11.492258 9.143966 8.431332 8.956366 41 H 10.017134 9.040521 6.715187 5.953577 6.519246 42 H 3.744312 3.331864 1.087828 2.177472 2.830791 43 H 4.104153 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268541 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414970 7.602354 8.202054 7.777736 6.647826 24 C 6.527172 7.604949 7.972624 7.379534 6.293726 25 C 7.832812 8.820443 9.069050 8.415452 7.410138 26 C 8.945303 9.968643 10.312221 9.730761 8.717222 27 C 10.172060 11.131848 11.384893 10.759272 9.803855 28 C 10.416317 11.275086 11.357247 10.635656 9.762937 29 C 9.485152 10.280402 10.246935 9.451551 8.620878 30 C 8.160471 9.013468 9.047371 8.270072 7.369424 31 C 11.776179 12.586613 12.607956 11.866753 11.047564 32 H 5.000549 5.241982 5.486651 5.394424 5.087132 33 H 4.300753 5.449106 6.348530 6.246872 5.236279 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272333 8.465935 9.144897 8.791927 7.676540 38 H 8.983544 10.075302 10.557501 10.066548 9.009350 39 H 11.048875 12.032393 12.346622 11.765147 10.798667 40 H 9.907337 10.605310 10.431483 9.569855 8.831235 41 H 7.503733 8.288945 8.208080 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805643 9.842523 10.005951 11.351719 33 H 4.647222 5.271736 6.603639 7.213387 8.658364 34 H 3.873505 4.588181 6.223195 6.566501 7.935163 35 H 6.005748 7.061179 9.142903 8.881044 9.915784 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202627 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917892 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770796 3.486512 5.206118 5.384994 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487290 13.738760 13.958789 12.959234 11.629353 33 H 9.507340 10.859037 11.417972 10.729578 9.360934 34 H 8.931255 10.212921 10.598096 9.781299 8.437585 35 H 11.153761 12.180396 12.100524 10.974757 9.830279 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218161 5.267002 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300302 9.451335 9.560340 8.541182 7.253264 43 H 7.709348 8.960068 9.317238 8.507821 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984377 5.223672 3.852410 0.000000 35 H 13.307602 6.126664 7.329456 4.260471 0.000000 36 H 8.631984 6.781972 5.425846 4.510785 5.821472 37 H 6.598440 10.681446 7.212188 6.970565 10.069943 38 H 4.576430 12.486834 9.236148 8.839408 11.426773 39 H 2.672283 14.623222 11.575183 11.020784 13.142582 40 H 2.674148 13.303330 11.360266 10.304007 11.101884 41 H 4.593631 10.882843 8.935058 7.895917 8.978537 42 H 10.884171 4.586841 3.829283 4.541556 6.136277 43 H 10.692092 5.131897 2.758259 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326297 4.658965 2.450569 0.000000 40 H 6.547978 6.333951 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473772 10.384874 8.879243 43 H 3.314898 6.033928 7.672040 9.782410 9.039686 41 42 43 41 H 0.000000 42 H 6.513162 0.000000 43 H 6.669740 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469667263 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2882 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2824 1264. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 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 0.000000195 0.000000084 0.000000150 2 9 -0.000001527 -0.000000419 0.000000720 3 9 -0.000000496 -0.000000178 -0.000000422 4 8 -0.000000505 -0.000000159 -0.000000016 5 1 -0.000000636 -0.000000178 0.000000281 6 7 -0.000001471 -0.000000569 -0.000000888 7 7 -0.000001241 -0.000000624 -0.000000635 8 7 -0.000000976 -0.000000243 -0.000000833 9 7 0.000000523 0.000000306 0.000000037 10 7 0.000002569 0.000000826 0.000000494 11 6 -0.000001544 -0.000000460 -0.000000809 12 6 -0.000001189 -0.000000251 -0.000000394 13 6 -0.000000554 -0.000000270 -0.000000706 14 6 -0.000000448 -0.000000104 -0.000000336 15 6 -0.000000821 -0.000000281 0.000000003 16 6 -0.000001022 -0.000000280 0.000000310 17 6 -0.000001216 -0.000000277 0.000000491 18 6 -0.000001178 -0.000000245 0.000000386 19 6 -0.000001058 -0.000000673 -0.000000024 20 6 -0.000000890 -0.000000147 -0.000000215 21 6 -0.000000100 -0.000000019 -0.000000215 22 6 0.000000156 -0.000000035 0.000000102 23 6 0.000000648 0.000000152 0.000000298 24 6 0.000000775 0.000000162 0.000000250 25 6 0.000001163 0.000000423 0.000000260 26 6 0.000001420 0.000000434 0.000000545 27 6 0.000001800 0.000000747 0.000000486 28 6 0.000001876 0.000000600 0.000000452 29 6 0.000001579 0.000000422 0.000000371 30 6 0.000001231 0.000000487 0.000000204 31 6 0.000002306 0.000000686 0.000000292 32 1 -0.000001792 -0.000000629 -0.000000946 33 1 -0.000001006 -0.000000397 -0.000000530 34 1 -0.000001068 -0.000000296 0.000000383 35 1 -0.000001422 -0.000000430 0.000000502 36 1 -0.000000067 0.000000006 -0.000000209 37 1 0.000000788 0.000000261 0.000000437 38 1 0.000001404 0.000000437 0.000000445 39 1 0.000002042 0.000000668 0.000000541 40 1 0.000001671 0.000000532 0.000000174 41 1 0.000001026 0.000000328 0.000000071 42 1 -0.000000547 -0.000000231 -0.000000785 43 1 -0.000000399 -0.000000166 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000046 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 23 24 25 35 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00259 0.00440 0.00523 0.00690 Eigenvalues --- 0.01177 0.01504 0.01545 0.01706 0.01796 Eigenvalues --- 0.01827 0.01879 0.01914 0.02049 0.02074 Eigenvalues --- 0.02077 0.02123 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02245 Eigenvalues --- 0.02334 0.02383 0.02399 0.02461 0.02505 Eigenvalues --- 0.02535 0.03843 0.04803 0.04969 0.05509 Eigenvalues --- 0.05982 0.06269 0.06682 0.07138 0.07399 Eigenvalues --- 0.07640 0.08493 0.09373 0.11286 0.12728 Eigenvalues --- 0.14826 0.15722 0.15834 0.15895 0.15978 Eigenvalues --- 0.16004 0.16007 0.16017 0.16025 0.16074 Eigenvalues --- 0.16178 0.16384 0.18935 0.21684 0.22055 Eigenvalues --- 0.22681 0.23015 0.23155 0.23724 0.23815 Eigenvalues --- 0.23842 0.23987 0.24198 0.24816 0.25017 Eigenvalues --- 0.25071 0.25138 0.25409 0.25866 0.26353 Eigenvalues --- 0.27634 0.28393 0.32097 0.32991 0.34375 Eigenvalues --- 0.34471 0.34849 0.34981 0.35249 0.35331 Eigenvalues --- 0.35367 0.35397 0.35447 0.35537 0.35804 Eigenvalues --- 0.35860 0.35923 0.36385 0.37378 0.39914 Eigenvalues --- 0.40694 0.40788 0.41221 0.41937 0.42495 Eigenvalues --- 0.43151 0.44378 0.45408 0.45852 0.46199 Eigenvalues --- 0.46650 0.46701 0.46863 0.47430 0.48529 Eigenvalues --- 0.49213 0.50847 0.51742 0.52383 0.52484 Eigenvalues --- 0.53487 0.54444 0.54772 0.56292 0.57729 Eigenvalues --- 0.59844 0.65470 1.27108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.66893413D-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: 0.31098 0.68902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000284 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 -0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 -0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 0.00000 1.87897 A17 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 -0.00000 -0.00000 0.00000 -0.00000 1.88520 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 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3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00000 -0.00000 -2.86445 D6 -0.76026 0.00000 -0.00000 -0.00000 -0.00000 -0.76027 D7 1.31328 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 -0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 0.00000 3.13612 D10 -0.00503 0.00000 -0.00000 0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 -0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 0.00000 -0.00000 0.00000 0.00000 -3.13657 D18 3.10575 0.00000 -0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 -0.00000 0.00000 0.00000 -0.03725 D20 1.78166 0.00000 -0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 -0.00000 0.00000 0.00000 -0.33354 D22 -2.41289 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0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 -0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 0.00000 -0.00000 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 -0.00000 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D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.471921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357230 7.722664 2 9 0 -0.350046 7.417865 1.469964 3 9 0 2.952527 10.149520 4.814065 4 8 0 2.729981 5.925613 5.047767 5 1 0 1.785358 5.732433 4.980160 6 7 0 5.158025 6.088385 1.631718 7 7 0 4.905983 8.150184 2.525438 8 7 0 4.745917 7.199250 3.470937 9 7 0 1.882800 7.727775 8.746260 10 7 0 -0.105428 9.146816 15.942428 11 6 0 5.151552 7.433777 1.444387 12 6 0 4.894515 5.980119 2.920732 13 6 0 4.414278 7.548987 4.828291 14 6 0 2.914477 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193765 7.391094 3.236249 17 6 0 0.433759 8.105512 2.322834 18 6 0 0.417045 9.501047 2.306718 19 6 0 1.256522 10.198844 3.160282 20 6 0 2.045255 9.486306 4.024100 21 6 0 2.562810 7.842213 6.470923 22 6 0 2.206206 7.121749 7.593397 23 6 0 1.769294 5.504717 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069897 6.427781 12.128671 27 6 0 0.715906 6.893176 13.384874 28 6 0 0.558401 8.268917 13.596047 29 6 0 0.758865 9.171522 12.542647 30 6 0 1.112105 8.695780 11.291335 31 6 0 0.192360 8.753057 14.890461 32 1 0 5.339374 7.900536 0.486724 33 1 0 4.803779 5.067515 3.491698 34 1 0 1.168456 6.308347 3.198757 35 1 0 -0.298946 9.996192 1.650161 36 1 0 2.576847 8.920259 6.596041 37 1 0 1.618847 4.621667 9.947168 38 1 0 1.191323 5.359521 11.987067 39 1 0 0.562202 6.197525 14.202298 40 1 0 0.636542 10.236022 12.709960 41 1 0 1.268561 9.385520 10.469689 42 1 0 4.668212 8.597172 4.970400 43 1 0 4.998988 6.932064 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799026 4.440958 4.571710 0.966541 0.000000 6 N 6.810322 5.668556 5.611094 4.194196 4.765883 7 N 6.490822 5.410745 3.612638 4.005727 4.648600 8 N 5.286661 5.479099 3.704637 2.858765 3.632384 9 N 2.601584 7.617488 4.740392 4.200518 4.263144 10 N 9.340413 14.577425 11.584341 11.709369 11.636340 11 C 7.241329 5.501681 4.854452 4.595967 5.169867 12 C 5.541086 5.628255 4.973925 3.035203 3.737572 13 C 4.252234 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478379 17 C 6.311340 1.347070 4.090036 4.177303 3.810474 18 C 7.048746 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393046 2.697773 22 C 1.769256 6.642179 4.177210 2.860999 2.989368 23 C 1.680854 8.372425 6.592654 4.419034 4.366339 24 C 2.560235 8.511630 6.059291 4.890798 4.877586 25 C 3.989375 9.734757 7.067201 6.350158 6.313074 26 C 4.673061 10.798359 8.420160 7.290216 7.217798 27 C 6.051785 11.973998 9.437426 8.631339 8.551624 28 C 6.758063 12.189810 9.294714 9.125784 9.064916 29 C 6.313454 11.265403 8.093182 8.402050 8.370916 30 C 5.006614 10.011508 6.888798 7.019508 7.004687 31 C 8.181812 13.497655 10.540511 10.550478 10.482170 32 H 8.287282 5.793896 5.429627 5.613588 6.125575 33 H 4.976090 6.014438 5.567994 2.730993 3.430524 34 H 4.736635 2.554526 4.532851 2.450242 1.971203 35 H 8.040091 2.585122 4.539369 6.106368 5.797659 36 H 3.755797 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141020 7.660588 5.190281 5.092415 38 H 4.382215 10.826914 8.803289 7.130345 7.041924 39 H 6.736182 12.823172 10.462831 9.411622 9.314518 40 H 7.149969 11.629827 8.228998 9.037218 9.019529 41 H 4.964070 9.353428 5.950254 6.595752 6.614156 42 H 4.915406 6.231110 2.319009 3.301507 4.064194 43 H 3.896821 6.723814 3.877009 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356989 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303564 13 C 3.592297 2.430298 1.440386 4.668064 12.103918 14 C 4.337862 3.386835 2.477414 3.778004 11.369501 15 C 4.484958 3.304175 2.947617 4.639427 12.053814 16 C 4.470674 3.855130 3.565061 5.563123 12.892534 17 C 5.183158 4.477034 4.553478 6.595666 13.669981 18 C 5.880372 4.692892 5.039128 6.838175 13.650313 19 C 5.869761 4.233036 4.611935 6.140159 12.897477 20 C 5.192176 3.494993 3.581925 5.041588 12.115578 21 C 5.764456 4.599148 3.765537 2.377534 9.926273 22 C 6.732213 5.833583 4.842604 1.341995 8.896677 23 C 8.440966 7.955046 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853909 25 C 10.280149 9.321200 8.355432 2.435643 5.383633 26 C 11.270049 10.483526 9.437407 3.713691 4.829004 27 C 12.590344 11.707441 10.706111 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161690 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752304 2.829915 4.828921 31 C 14.406685 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574155 13.991486 34 H 4.291929 4.220762 3.696758 5.770602 13.117959 35 H 6.711916 5.591524 6.048863 7.762754 14.318791 36 H 6.271083 4.752652 4.175286 2.554831 9.726298 37 H 9.155531 8.850863 7.639637 3.340623 7.706701 38 H 11.113020 10.540822 9.409793 4.073034 5.627615 39 H 13.384804 12.610725 11.561532 5.818419 3.488854 40 H 12.663891 11.238476 10.557864 4.853388 3.490808 41 H 10.203370 8.824286 8.115067 2.468930 5.647627 42 H 4.204845 2.496833 2.051490 4.771948 11.978111 43 H 3.976957 3.229451 2.076829 4.559108 11.819201 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317370 3.257535 1.548333 0.000000 15 C 4.177892 3.769882 2.560154 1.561604 0.000000 16 C 4.344729 3.973153 3.596001 2.563604 1.398168 17 C 4.845665 4.977260 4.736197 3.832049 2.395783 18 C 5.237632 5.729021 5.113389 4.359681 2.798106 19 C 5.075544 5.575842 4.446956 3.866968 2.435109 20 C 4.529556 4.650704 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424081 22 C 6.825156 5.510365 3.564257 2.565715 3.609045 23 C 8.803975 7.155891 5.615625 4.720324 5.829870 24 C 9.012550 7.591859 5.670032 4.785937 5.750579 25 C 10.377625 9.017451 6.990915 6.156748 7.027549 26 C 11.481545 9.980694 8.107868 7.287179 8.231477 27 C 12.749213 11.304543 9.344685 8.548200 9.429070 28 C 13.017578 11.747461 9.605187 8.834267 9.585647 29 C 12.061792 10.948511 8.689415 7.934545 8.580379 30 C 10.717844 9.578541 7.347817 6.561119 7.249650 31 C 14.392046 13.155754 10.978235 10.229297 10.940145 32 H 1.081786 3.132140 4.452932 5.275245 4.931282 33 H 3.148273 1.080315 2.845328 3.366128 4.164429 34 H 4.495493 3.750806 3.837959 2.795647 2.181871 35 H 6.026296 6.686944 6.189006 5.445068 3.883778 36 H 5.947964 5.246323 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525835 5.665650 6.792307 38 H 11.451378 9.813114 8.150415 7.331463 8.366459 39 H 13.614505 12.086766 10.224330 9.433990 10.358334 40 H 12.455963 11.492259 9.143967 8.431332 8.956365 41 H 10.017135 9.040523 6.715189 5.953577 6.519245 42 H 3.744312 3.331864 1.087828 2.177472 2.830791 43 H 4.104153 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541314 4.669993 4.969572 4.268541 2.992966 22 C 4.481330 5.646964 6.067218 5.479317 4.284497 23 C 6.414972 7.602356 8.202055 7.777737 6.647827 24 C 6.527173 7.604950 7.972625 7.379534 6.293726 25 C 7.832813 8.820445 9.069051 8.415453 7.410138 26 C 8.945305 9.968646 10.312224 9.730763 8.717223 27 C 10.172062 11.131851 11.384896 10.759274 9.803855 28 C 10.416318 11.275087 11.357248 10.635656 9.762937 29 C 9.485151 10.280401 10.246935 9.451551 8.620877 30 C 8.160471 9.013467 9.047371 8.270071 7.369424 31 C 11.776180 12.586614 12.607957 11.866753 11.047564 32 H 5.000549 5.241981 5.486651 5.394424 5.087132 33 H 4.300752 5.449105 6.348529 6.246871 5.236279 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272334 8.465937 9.144898 8.791928 7.676540 38 H 8.983547 10.075306 10.557505 10.066550 9.009351 39 H 11.048878 12.032397 12.346625 11.765149 10.798668 40 H 9.907336 10.605309 10.431482 9.569853 8.831235 41 H 7.503731 8.288943 8.208077 7.354527 6.492999 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805643 9.842523 10.005951 11.351719 33 H 4.647222 5.271736 6.603639 7.213387 8.658364 34 H 3.873505 4.588182 6.223196 6.566502 7.935164 35 H 6.005749 7.061180 9.142904 8.881045 9.915786 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202627 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486511 5.206118 5.384993 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487289 13.738759 13.958788 12.959234 11.629353 33 H 9.507340 10.859036 11.417972 10.729579 9.360935 34 H 8.931257 10.212923 10.598097 9.781299 8.437585 35 H 11.153764 12.180399 12.100526 10.974757 9.830278 36 H 6.252467 7.325327 7.314264 6.223368 4.923581 37 H 2.884849 4.218161 5.267002 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300300 9.451333 9.560340 8.541182 7.253265 43 H 7.709346 8.960066 9.317238 8.507822 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984378 5.223671 3.852408 0.000000 35 H 13.307603 6.126663 7.329455 4.260471 0.000000 36 H 8.631984 6.781972 5.425846 4.510786 5.821472 37 H 6.598440 10.681447 7.212188 6.970566 10.069944 38 H 4.576430 12.486832 9.236146 8.839412 11.426778 39 H 2.672283 14.623221 11.575182 11.020787 13.142586 40 H 2.674148 13.303331 11.360267 10.304006 11.101882 41 H 4.593631 10.882844 8.935060 7.895915 8.978534 42 H 10.884171 4.586841 3.829283 4.541556 6.136277 43 H 10.692092 5.131897 2.758259 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210972 0.000000 39 H 8.326297 4.658966 2.450569 0.000000 40 H 6.547978 6.333950 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473769 10.384872 8.879244 43 H 3.314899 6.033927 7.672036 9.782407 9.039688 41 42 43 41 H 0.000000 42 H 6.513164 0.000000 43 H 6.669743 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469547946 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0070 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 0.000000189 0.000000073 0.000000186 2 9 -0.000001533 -0.000000433 0.000000712 3 9 -0.000000538 -0.000000198 -0.000000446 4 8 -0.000000526 -0.000000196 -0.000000033 5 1 -0.000000598 -0.000000157 0.000000277 6 7 -0.000001521 -0.000000491 -0.000000700 7 7 -0.000001202 -0.000000368 -0.000000825 8 7 -0.000000978 -0.000000376 -0.000000732 9 7 0.000000515 0.000000117 0.000000088 10 7 0.000002573 0.000000819 0.000000469 11 6 -0.000001541 -0.000000577 -0.000000809 12 6 -0.000001139 -0.000000438 -0.000000629 13 6 -0.000000606 -0.000000230 -0.000000571 14 6 -0.000000516 -0.000000157 -0.000000208 15 6 -0.000000706 -0.000000301 0.000000077 16 6 -0.000001066 -0.000000318 0.000000254 17 6 -0.000001277 -0.000000368 0.000000454 18 6 -0.000001280 -0.000000427 0.000000287 19 6 -0.000000999 -0.000000205 0.000000039 20 6 -0.000000764 -0.000000238 -0.000000135 21 6 -0.000000129 -0.000000042 -0.000000109 22 6 0.000000185 0.000000082 0.000000034 23 6 0.000000645 0.000000230 0.000000285 24 6 0.000000772 0.000000291 0.000000203 25 6 0.000001171 0.000000374 0.000000257 26 6 0.000001448 0.000000494 0.000000377 27 6 0.000001818 0.000000512 0.000000426 28 6 0.000001905 0.000000599 0.000000331 29 6 0.000001627 0.000000554 0.000000195 30 6 0.000001259 0.000000371 0.000000180 31 6 0.000002215 0.000000802 0.000000623 32 1 -0.000001800 -0.000000621 -0.000000911 33 1 -0.000001008 -0.000000344 -0.000000531 34 1 -0.000001067 -0.000000314 0.000000386 35 1 -0.000001441 -0.000000402 0.000000481 36 1 -0.000000065 -0.000000042 -0.000000225 37 1 0.000000799 0.000000289 0.000000409 38 1 0.000001379 0.000000467 0.000000467 39 1 0.000002013 0.000000659 0.000000593 40 1 0.000001677 0.000000550 0.000000210 41 1 0.000001035 0.000000326 0.000000106 42 1 -0.000000533 -0.000000199 -0.000000801 43 1 -0.000000392 -0.000000171 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000019 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 23 24 25 36 DE= 8.19D-12 DEPred=-1.47D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 9.05D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00270 0.00397 0.00513 0.00671 Eigenvalues --- 0.01164 0.01503 0.01542 0.01707 0.01796 Eigenvalues --- 0.01827 0.01876 0.01893 0.02051 0.02074 Eigenvalues --- 0.02077 0.02125 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02183 0.02209 0.02216 0.02246 Eigenvalues --- 0.02335 0.02388 0.02400 0.02459 0.02506 Eigenvalues --- 0.02533 0.03846 0.04799 0.04971 0.05509 Eigenvalues --- 0.05933 0.06259 0.06677 0.07157 0.07393 Eigenvalues --- 0.07652 0.08493 0.09355 0.11362 0.12742 Eigenvalues --- 0.14891 0.15717 0.15816 0.15895 0.15974 Eigenvalues --- 0.16003 0.16007 0.16016 0.16022 0.16074 Eigenvalues --- 0.16178 0.16330 0.18852 0.21639 0.22054 Eigenvalues --- 0.22677 0.23019 0.23182 0.23719 0.23768 Eigenvalues --- 0.23847 0.23966 0.24198 0.24794 0.25014 Eigenvalues --- 0.25044 0.25136 0.25413 0.25863 0.26322 Eigenvalues --- 0.27636 0.28415 0.32118 0.33061 0.34362 Eigenvalues --- 0.34479 0.34827 0.34980 0.35252 0.35331 Eigenvalues --- 0.35367 0.35395 0.35446 0.35537 0.35807 Eigenvalues --- 0.35863 0.35921 0.36371 0.37186 0.39943 Eigenvalues --- 0.40666 0.40797 0.41295 0.41941 0.42496 Eigenvalues --- 0.43124 0.44394 0.45286 0.45858 0.45933 Eigenvalues --- 0.46634 0.46671 0.46820 0.47409 0.48577 Eigenvalues --- 0.49265 0.50826 0.51707 0.52434 0.52448 Eigenvalues --- 0.53541 0.54383 0.54573 0.56328 0.57685 Eigenvalues --- 0.59866 0.65542 1.27077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.56680250D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28701406D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 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2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 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0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16561 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 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0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00003 -0.00003 -3.09284 D80 0.04959 -0.00000 0.00000 -0.00002 -0.00002 0.04956 D81 0.05906 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.231727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200626 5.357229 7.722666 2 9 0 -0.350055 7.417852 1.469977 3 9 0 2.952524 10.149519 4.814063 4 8 0 2.729992 5.925612 5.047769 5 1 0 1.785370 5.732428 4.980162 6 7 0 5.158024 6.088394 1.631712 7 7 0 4.905981 8.150191 2.525434 8 7 0 4.745919 7.199256 3.470933 9 7 0 1.882805 7.727774 8.746260 10 7 0 -0.105438 9.146819 15.942423 11 6 0 5.151549 7.433785 1.444382 12 6 0 4.894517 5.980126 2.920726 13 6 0 4.414282 7.548992 4.828288 14 6 0 2.914483 7.317070 5.135128 15 6 0 2.014348 8.094510 4.123224 16 6 0 1.193764 7.391087 3.236256 17 6 0 0.433752 8.105502 2.322843 18 6 0 0.417034 9.501037 2.306726 19 6 0 1.256513 10.198837 3.160287 20 6 0 2.045251 9.486302 4.024102 21 6 0 2.562817 7.842212 6.470924 22 6 0 2.206213 7.121748 7.593399 23 6 0 1.769302 5.504716 9.340528 24 6 0 1.643071 6.851369 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069867 6.427780 12.128664 27 6 0 0.715873 6.893175 13.384865 28 6 0 0.558397 8.268919 13.596045 29 6 0 0.758891 9.171525 12.542651 30 6 0 1.112133 8.695783 11.291340 31 6 0 0.192352 8.753060 14.890457 32 1 0 5.339367 7.900546 0.486719 33 1 0 4.803784 5.067522 3.491692 34 1 0 1.168457 6.308340 3.198765 35 1 0 -0.298960 9.996179 1.650172 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618858 4.621666 9.947169 38 1 0 1.191269 5.359517 11.987055 39 1 0 0.562145 6.197523 14.202283 40 1 0 0.636590 10.236027 12.709968 41 1 0 1.268613 9.385523 10.469700 42 1 0 4.668213 8.597178 4.970396 43 1 0 4.998996 6.932071 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060330 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440956 4.571710 0.966541 0.000000 6 N 6.810325 5.668558 5.611090 4.194196 4.765882 7 N 6.490825 5.410750 3.612635 4.005728 4.648600 8 N 5.286664 5.479101 3.704635 2.858766 3.632383 9 N 2.601584 7.617480 4.740392 4.200518 4.263143 10 N 9.340413 14.577409 11.584340 11.709369 11.636339 11 C 7.241332 5.501686 4.854449 4.595968 5.169867 12 C 5.541090 5.628255 4.973922 3.035202 3.737569 13 C 4.252237 5.830468 2.983234 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478377 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064262 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642174 4.177210 2.860999 2.989368 23 C 1.680854 8.372415 6.592655 4.419034 4.366337 24 C 2.560235 8.511620 6.059291 4.890798 4.877585 25 C 3.989376 9.734745 7.067201 6.350158 6.313073 26 C 4.673062 10.798334 8.420161 7.290216 7.217793 27 C 6.051786 11.973973 9.437427 8.631339 8.551619 28 C 6.758064 12.189795 9.294713 9.125784 9.064915 29 C 6.313454 11.265400 8.093180 8.402050 8.370919 30 C 5.006615 10.011507 6.888796 7.019508 7.004690 31 C 8.181813 13.497640 10.540510 10.550478 10.482169 32 H 8.287285 5.793903 5.429624 5.613589 6.125575 33 H 4.976094 6.014435 5.567992 2.730991 3.430520 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040086 2.585122 4.539369 6.106368 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141009 7.660588 5.190281 5.092413 38 H 4.382216 10.826880 8.803292 7.130345 7.041914 39 H 6.736182 12.823140 10.462832 9.411622 9.314511 40 H 7.149969 11.629831 8.228994 9.037218 9.019534 41 H 4.964070 9.353439 5.950250 6.595752 6.614164 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896826 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025432 0.000000 10 N 15.551670 14.356991 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303569 13 C 3.592297 2.430298 1.440386 4.668066 12.103922 14 C 4.337861 3.386836 2.477414 3.778004 11.369500 15 C 4.484957 3.304176 2.947617 4.639424 12.053809 16 C 4.470674 3.855135 3.565063 5.563118 12.892525 17 C 5.183158 4.477038 4.553479 6.595659 13.669968 18 C 5.880371 4.692895 5.039128 6.838168 13.650300 19 C 5.869759 4.233037 4.611934 6.140154 12.897468 20 C 5.192173 3.494993 3.581924 5.041586 12.115572 21 C 5.764456 4.599148 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842606 1.341995 8.896677 23 C 8.440970 7.955050 6.795871 2.303915 7.769464 24 C 8.857030 8.010928 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355436 2.435642 5.383634 26 C 11.270058 10.483535 9.437417 3.713692 4.829004 27 C 12.590353 11.707448 10.706120 4.855403 3.506361 28 C 13.002174 11.894285 11.008969 5.056412 2.591694 29 C 12.161688 10.889725 10.103579 4.214283 3.508009 30 C 10.792411 9.567240 8.752301 2.829913 4.828922 31 C 14.406688 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991492 34 H 4.291931 4.220767 3.696760 5.770597 13.117950 35 H 6.711915 5.591527 6.048864 7.762746 14.318775 36 H 6.271082 4.752651 4.175285 2.554831 9.726297 37 H 9.155535 8.850866 7.639641 3.340623 7.706704 38 H 11.113034 10.540836 9.409809 4.073035 5.627614 39 H 13.384815 12.610735 11.561545 5.818419 3.488854 40 H 12.663885 11.238468 10.557857 4.853387 3.490808 41 H 10.203363 8.824277 8.115058 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978115 43 H 3.976958 3.229451 2.076829 4.559113 11.819209 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344732 3.973153 3.596003 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237633 5.729019 5.113389 4.359682 2.798106 19 C 5.075544 5.575839 4.446955 3.866969 2.435109 20 C 4.529555 4.650701 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510367 3.564259 2.565715 3.609042 23 C 8.803978 7.155896 5.615630 4.720324 5.829866 24 C 9.012553 7.591862 5.670036 4.785937 5.750576 25 C 10.377628 9.017455 6.990919 6.156748 7.027545 26 C 11.481552 9.980704 8.107880 7.287180 8.231469 27 C 12.749220 11.304553 9.344695 8.548201 9.429063 28 C 13.017580 11.747465 9.605191 8.834267 9.585642 29 C 12.061789 10.948509 8.689412 7.934543 8.580377 30 C 10.717841 9.578538 7.347813 6.561118 7.249649 31 C 14.392048 13.155758 10.978239 10.229297 10.940140 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495499 3.750807 3.837960 2.795647 2.181871 35 H 6.026298 6.686942 6.189006 5.445068 3.883778 36 H 5.947963 5.246322 2.895077 2.195103 2.667038 37 H 9.627321 7.870594 6.525839 5.665650 6.792304 38 H 11.451391 9.813129 8.150433 7.331465 8.366449 39 H 13.614515 12.086779 10.224344 9.433991 10.358324 40 H 12.455956 11.492254 9.143960 8.431330 8.956365 41 H 10.017127 9.040515 6.715178 5.953574 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481326 5.646959 6.067214 5.479315 4.284496 23 C 6.414965 7.602347 8.202047 7.777732 6.647824 24 C 6.527166 7.604942 7.972617 7.379529 6.293723 25 C 7.832805 8.820434 9.069041 8.415446 7.410134 26 C 8.945290 9.968626 10.312204 9.730750 8.717216 27 C 10.172048 11.131831 11.384876 10.759261 9.803848 28 C 10.416309 11.275075 11.357236 10.635647 9.762932 29 C 9.485149 10.280398 10.246932 9.451548 8.620875 30 C 8.160470 9.013466 9.047370 8.270070 7.369423 31 C 11.776171 12.586601 12.607944 11.866744 11.047559 32 H 5.000553 5.241986 5.486653 5.394424 5.087131 33 H 4.300750 5.449102 6.348526 6.246868 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272328 8.465928 9.144890 8.791923 7.676537 38 H 8.983527 10.075279 10.557480 10.066534 9.009343 39 H 11.048859 12.032372 12.346601 11.765133 10.798660 40 H 9.907338 10.605312 10.431485 9.569854 8.831234 41 H 7.503738 8.288952 8.208086 7.354533 6.493001 42 H 4.066164 5.018161 5.097511 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805644 9.842526 10.005953 11.351721 33 H 4.647221 5.271738 6.603644 7.213391 8.658369 34 H 3.873503 4.588178 6.223189 6.566495 7.935156 35 H 6.005747 7.061175 9.142895 8.881035 9.915774 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192070 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900057 7.096280 43 H 2.770797 3.486515 5.206125 5.385000 6.700214 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487296 13.738765 13.958790 12.959230 11.629349 33 H 9.507351 10.859047 11.417977 10.729579 9.360934 34 H 8.931242 10.212908 10.598088 9.781298 8.437585 35 H 11.153742 12.180375 12.100511 10.974753 9.830277 36 H 6.252469 7.325328 7.314264 6.223366 4.923579 37 H 2.884850 4.218162 5.267004 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300312 9.451344 9.560343 8.541178 7.253259 43 H 7.709364 8.960082 9.317245 8.507819 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836680 4.164461 0.000000 34 H 11.984370 5.223677 3.852407 0.000000 35 H 13.307588 6.126666 7.329452 4.260471 0.000000 36 H 8.631983 6.781971 5.425845 4.510785 5.821471 37 H 6.598442 10.681450 7.212193 6.970559 10.069935 38 H 4.576430 12.486844 9.236164 8.839390 11.426748 39 H 2.672284 14.623230 11.575197 11.020767 13.142557 40 H 2.674149 13.303324 11.360263 10.304009 11.101886 41 H 4.593631 10.882836 8.935053 7.895922 8.978545 42 H 10.884175 4.586840 3.829284 4.541558 6.136278 43 H 10.692099 5.131896 2.758261 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061978 8.473788 10.384888 8.879234 43 H 3.314898 6.033934 7.672063 9.782429 9.039679 41 42 43 41 H 0.000000 42 H 6.513150 0.000000 43 H 6.669728 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470682197 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000025 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0070 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 0.000000190 0.000000056 0.000000177 2 9 -0.000001526 -0.000000426 0.000000708 3 9 -0.000000579 -0.000000238 -0.000000493 4 8 -0.000000525 -0.000000209 -0.000000040 5 1 -0.000000589 -0.000000148 0.000000278 6 7 -0.000001524 -0.000000527 -0.000000672 7 7 -0.000001196 -0.000000378 -0.000000874 8 7 -0.000000979 -0.000000423 -0.000000688 9 7 0.000000520 0.000000127 0.000000059 10 7 0.000002570 0.000000830 0.000000494 11 6 -0.000001546 -0.000000516 -0.000000817 12 6 -0.000001126 -0.000000423 -0.000000645 13 6 -0.000000624 -0.000000219 -0.000000549 14 6 -0.000000529 -0.000000135 -0.000000184 15 6 -0.000000715 -0.000000276 0.000000068 16 6 -0.000001062 -0.000000300 0.000000260 17 6 -0.000001295 -0.000000377 0.000000442 18 6 -0.000001266 -0.000000427 0.000000289 19 6 -0.000000983 -0.000000243 0.000000058 20 6 -0.000000733 -0.000000200 -0.000000093 21 6 -0.000000128 -0.000000055 -0.000000141 22 6 0.000000193 0.000000122 0.000000030 23 6 0.000000630 0.000000229 0.000000301 24 6 0.000000754 0.000000280 0.000000253 25 6 0.000001178 0.000000378 0.000000258 26 6 0.000001454 0.000000503 0.000000371 27 6 0.000001817 0.000000591 0.000000456 28 6 0.000001901 0.000000619 0.000000348 29 6 0.000001602 0.000000517 0.000000262 30 6 0.000001251 0.000000359 0.000000200 31 6 0.000002247 0.000000747 0.000000488 32 1 -0.000001794 -0.000000621 -0.000000927 33 1 -0.000001009 -0.000000332 -0.000000527 34 1 -0.000001067 -0.000000317 0.000000389 35 1 -0.000001450 -0.000000401 0.000000475 36 1 -0.000000063 -0.000000047 -0.000000230 37 1 0.000000800 0.000000276 0.000000418 38 1 0.000001396 0.000000455 0.000000463 39 1 0.000002023 0.000000665 0.000000587 40 1 0.000001670 0.000000532 0.000000203 41 1 0.000001027 0.000000335 0.000000089 42 1 -0.000000519 -0.000000205 -0.000000800 43 1 -0.000000391 -0.000000179 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 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 23 24 25 37 DE= -4.55D-12 DEPred=-1.23D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00265 0.00406 0.00515 0.00687 Eigenvalues --- 0.01170 0.01501 0.01541 0.01706 0.01796 Eigenvalues --- 0.01827 0.01871 0.01907 0.02050 0.02074 Eigenvalues --- 0.02077 0.02125 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02184 0.02209 0.02216 0.02246 Eigenvalues --- 0.02336 0.02390 0.02400 0.02462 0.02506 Eigenvalues --- 0.02532 0.03867 0.04807 0.04967 0.05511 Eigenvalues --- 0.05957 0.06283 0.06684 0.07125 0.07400 Eigenvalues --- 0.07666 0.08493 0.09365 0.11338 0.12735 Eigenvalues --- 0.14855 0.15717 0.15831 0.15894 0.15975 Eigenvalues --- 0.16001 0.16007 0.16016 0.16022 0.16075 Eigenvalues --- 0.16180 0.16351 0.18914 0.21652 0.22056 Eigenvalues --- 0.22679 0.23015 0.23178 0.23724 0.23789 Eigenvalues --- 0.23861 0.23971 0.24209 0.24799 0.25013 Eigenvalues --- 0.25057 0.25138 0.25420 0.25862 0.26310 Eigenvalues --- 0.27638 0.28429 0.32131 0.32987 0.34359 Eigenvalues --- 0.34471 0.34840 0.34979 0.35255 0.35330 Eigenvalues --- 0.35368 0.35397 0.35446 0.35537 0.35808 Eigenvalues --- 0.35868 0.35915 0.36388 0.37264 0.39980 Eigenvalues --- 0.40701 0.40791 0.41284 0.41969 0.42497 Eigenvalues --- 0.43144 0.44369 0.45253 0.45880 0.45910 Eigenvalues --- 0.46622 0.46664 0.46840 0.47422 0.48597 Eigenvalues --- 0.49282 0.50849 0.51716 0.52403 0.52542 Eigenvalues --- 0.53578 0.54340 0.54536 0.56348 0.57631 Eigenvalues --- 0.59870 0.65418 1.27066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.84431926D-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= 6.72010120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004103 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 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0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 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-3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04956 0.00000 0.00000 0.00006 0.00006 0.04962 D81 0.05903 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08175 0.00000 0.00000 0.00006 0.00006 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.162883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200600 5.357233 7.722661 2 9 0 -0.350031 7.417879 1.469939 3 9 0 2.952525 10.149523 4.814067 4 8 0 2.729964 5.925616 5.047765 5 1 0 1.785340 5.732440 4.980156 6 7 0 5.158027 6.088373 1.631731 7 7 0 4.905990 8.150174 2.525446 8 7 0 4.745914 7.199242 3.470946 9 7 0 1.882791 7.727777 8.746259 10 7 0 -0.105409 9.146807 15.942438 11 6 0 5.151562 7.433764 1.444398 12 6 0 4.894509 5.980109 2.920744 13 6 0 4.414268 7.548982 4.828298 14 6 0 2.914465 7.317072 5.135126 15 6 0 2.014345 8.094520 4.123215 16 6 0 1.193768 7.391103 3.236236 17 6 0 0.433770 8.105524 2.322815 18 6 0 0.417059 9.501059 2.306700 19 6 0 1.256533 10.198853 3.160272 20 6 0 2.045257 9.486312 4.024095 21 6 0 2.562796 7.842216 6.470921 22 6 0 2.206192 7.121752 7.593395 23 6 0 1.769285 5.504719 9.340525 24 6 0 1.643060 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069937 6.427782 12.128681 27 6 0 0.715950 6.893174 13.384886 28 6 0 0.558411 8.268913 13.596053 29 6 0 0.758835 9.171517 12.542644 30 6 0 1.112070 8.695777 11.291331 31 6 0 0.192374 8.753051 14.890469 32 1 0 5.339391 7.900521 0.486735 33 1 0 4.803766 5.067507 3.491711 34 1 0 1.168456 6.308356 3.198742 35 1 0 -0.298924 9.996206 1.650138 36 1 0 2.576833 8.920262 6.596039 37 1 0 1.618837 4.621669 9.947166 38 1 0 1.191393 5.359524 11.987082 39 1 0 0.562278 6.197524 14.202316 40 1 0 0.636484 10.236015 12.709953 41 1 0 1.268496 9.385516 10.469678 42 1 0 4.668206 8.597167 4.970406 43 1 0 4.998972 6.932058 5.514911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060348 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799028 4.440961 4.571709 0.966541 0.000000 6 N 6.810313 5.668551 5.611100 4.194195 4.765884 7 N 6.490817 5.410739 3.612645 4.005726 4.648601 8 N 5.286653 5.479095 3.704642 2.858765 3.632385 9 N 2.601584 7.617504 4.740392 4.200517 4.263145 10 N 9.340412 14.577457 11.584344 11.709368 11.636343 11 C 7.241322 5.501675 4.854460 4.595966 5.169868 12 C 5.541077 5.628252 4.973930 3.035201 3.737573 13 C 4.252227 5.830464 2.983237 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523135 16 C 5.027758 2.346025 3.632033 2.790912 2.478382 17 C 6.311349 1.347070 4.090036 4.177302 3.810476 18 C 7.048755 2.372390 3.624360 5.064262 4.818925 19 C 6.719222 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697772 22 C 1.769257 6.642190 4.177209 2.860998 2.989369 23 C 1.680854 8.372443 6.592653 4.419033 4.366341 24 C 2.560235 8.511650 6.059290 4.890797 4.877588 25 C 3.989375 9.734781 7.067202 6.350157 6.313076 26 C 4.673060 10.798397 8.420158 7.290215 7.217806 27 C 6.051784 11.974038 9.437425 8.631338 8.551630 28 C 6.758062 12.189839 9.294716 9.125783 9.064918 29 C 6.313453 11.265417 8.093187 8.402049 8.370914 30 C 5.006614 10.011518 6.888802 7.019507 7.004684 31 C 8.181811 13.497686 10.540514 10.550477 10.482173 32 H 8.287276 5.793889 5.429636 5.613587 6.125576 33 H 4.976078 6.014435 5.567998 2.730991 3.430525 34 H 4.736644 2.554527 4.532851 2.450241 1.971207 35 H 8.040101 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091025 2.197191 3.374686 3.660567 37 H 2.414109 9.141040 7.660587 5.190280 5.092418 38 H 4.382213 10.826962 8.803284 7.130342 7.041935 39 H 6.736180 12.823221 10.462829 9.411621 9.314528 40 H 7.149968 11.629832 8.229005 9.037218 9.019524 41 H 4.964070 9.353424 5.950260 6.595752 6.614148 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896809 6.723813 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929406 6.025425 0.000000 10 N 15.551660 14.356987 13.522813 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516553 12 C 1.320120 2.205804 1.345766 6.786856 14.303555 13 C 3.592297 2.430298 1.440386 4.668058 12.103910 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484959 3.304175 2.947617 4.639434 12.053826 16 C 4.470670 3.855127 3.565058 5.563134 12.892554 17 C 5.183156 4.477030 4.553475 6.595679 13.670008 18 C 5.880373 4.692892 5.039128 6.838188 13.650341 19 C 5.869765 4.233039 4.611937 6.140168 12.897498 20 C 5.192180 3.494997 3.581928 5.041594 12.115591 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732209 5.833581 4.842600 1.341995 8.896677 23 C 8.440956 7.955040 6.795858 2.303915 7.769462 24 C 8.857019 8.010921 6.990606 1.335865 6.853909 25 C 10.280141 9.321196 8.355425 2.435643 5.383633 26 C 11.270033 10.483514 9.437390 3.713691 4.829004 27 C 12.590329 11.707430 10.706095 4.855403 3.506361 28 C 13.002162 11.894280 11.008959 5.056413 2.591694 29 C 12.161690 10.889734 10.103582 4.214285 3.508009 30 C 10.792414 9.567249 8.752306 2.829916 4.828921 31 C 14.406678 13.246714 12.391713 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574147 13.991473 34 H 4.291922 4.220756 3.696752 5.770613 13.117977 35 H 6.711916 5.591523 6.048863 7.762769 14.318825 36 H 6.271085 4.752655 4.175288 2.554831 9.726301 37 H 9.155520 8.850856 7.639628 3.340622 7.706698 38 H 11.112996 10.540802 9.409769 4.073031 5.627615 39 H 13.384784 12.610709 11.561512 5.818418 3.488854 40 H 12.663896 11.238487 10.557871 4.853390 3.490808 41 H 10.203378 8.824300 8.115078 2.468933 5.647627 42 H 4.204845 2.496833 2.051490 4.771944 11.978105 43 H 3.976957 3.229451 2.076829 4.559097 11.819186 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344725 3.973150 3.595999 2.563604 1.398168 17 C 4.845662 4.977258 4.736196 3.832048 2.395783 18 C 5.237632 5.729022 5.113388 4.359681 2.798106 19 C 5.075548 5.575844 4.446956 3.866968 2.435109 20 C 4.529560 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825154 5.510360 3.564252 2.565714 3.609049 23 C 8.803967 7.155880 5.615616 4.720323 5.829876 24 C 9.012545 7.591850 5.670024 4.785937 5.750587 25 C 10.377620 9.017441 6.990906 6.156747 7.027558 26 C 11.481531 9.980675 8.107850 7.287176 8.231489 27 C 12.749201 11.304526 9.344669 8.548198 9.429083 28 C 13.017574 11.747451 9.605179 8.834268 9.585658 29 C 12.061795 10.948509 8.689416 7.934547 8.580386 30 C 10.717848 9.578540 7.347819 6.561122 7.249655 31 C 14.392043 13.155744 10.978227 10.229298 10.940156 32 H 1.081786 3.132140 4.452932 5.275245 4.931283 33 H 3.148273 1.080315 2.845328 3.366128 4.164429 34 H 4.495486 3.750800 3.837956 2.795646 2.181870 35 H 6.026296 6.686944 6.189005 5.445068 3.883778 36 H 5.947967 5.246324 2.895079 2.195103 2.667040 37 H 9.627309 7.870578 6.525826 5.665649 6.792314 38 H 11.451357 9.813087 8.150389 7.331458 8.366472 39 H 13.614488 12.086744 10.224309 9.433987 10.358348 40 H 12.455973 11.492263 9.143975 8.431336 8.956370 41 H 10.017147 9.040530 6.715200 5.953581 6.519246 42 H 3.744312 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541318 4.669996 4.969575 4.268543 2.992968 22 C 4.481338 5.646973 6.067227 5.479323 4.284501 23 C 6.414984 7.602371 8.202069 7.777746 6.647832 24 C 6.527186 7.604967 7.972641 7.379545 6.293733 25 C 7.832828 8.820464 9.069070 8.415467 7.410146 26 C 8.945329 9.968677 10.312254 9.730784 8.717234 27 C 10.172086 11.131883 11.384928 10.759297 9.803868 28 C 10.416336 11.275111 11.357273 10.635674 9.762948 29 C 9.485161 10.280414 10.246949 9.451562 8.620885 30 C 8.160478 9.013477 9.047381 8.270080 7.369430 31 C 11.776199 12.586640 12.607983 11.866773 11.047577 32 H 5.000545 5.241978 5.486651 5.394428 5.087137 33 H 4.300750 5.449104 6.348529 6.246873 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272347 8.465953 9.144913 8.791938 7.676546 38 H 8.983575 10.075344 10.557542 10.066574 9.009363 39 H 11.048906 12.032436 12.346664 11.765176 10.798683 40 H 9.907341 10.605315 10.431489 9.569861 8.831241 41 H 7.503730 8.288940 8.208076 7.354528 6.493001 42 H 4.066160 5.018157 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791940 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691875 4.221585 32 H 6.597224 7.805641 9.842516 10.005947 11.351715 33 H 4.647220 5.271729 6.603625 7.213375 8.658352 34 H 3.873508 4.588190 6.223209 6.566515 7.935179 35 H 6.005752 7.061190 9.142920 8.881064 9.915809 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202623 4.841461 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623392 3.405004 41 H 4.477393 3.778480 4.072636 2.667571 2.149537 42 H 2.693372 3.888243 6.088097 5.900046 7.096269 43 H 2.770794 3.486503 5.206103 5.384979 6.700191 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487278 13.738750 13.958786 12.959239 11.629358 33 H 9.507318 10.859015 11.417959 10.729574 9.360932 34 H 8.931281 10.212947 10.598114 9.781308 8.437592 35 H 11.153801 12.180438 12.100556 10.974773 9.830290 36 H 6.252465 7.325327 7.314266 6.223372 4.923585 37 H 2.884847 4.218158 5.266998 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560333 8.541186 7.253270 43 H 7.709317 8.960038 9.317222 8.507819 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836661 4.164461 0.000000 34 H 11.984396 5.223664 3.852404 0.000000 35 H 13.307636 6.126663 7.329455 4.260472 0.000000 36 H 8.631986 6.781975 5.425846 4.510787 5.821474 37 H 6.598436 10.681439 7.212174 6.970579 10.069961 38 H 4.576431 12.486814 9.236116 8.839441 11.426822 39 H 2.672284 14.623207 11.575156 11.020816 13.142634 40 H 2.674148 13.303342 11.360268 10.304010 11.101891 41 H 4.593631 10.882856 8.935064 7.895913 8.978532 42 H 10.884164 4.586841 3.829284 4.541552 6.136275 43 H 10.692076 5.131896 2.758260 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210972 0.000000 39 H 8.326295 4.658963 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805205 4.303146 4.959297 2.478228 42 H 2.668504 7.061967 8.473742 10.384850 8.879256 43 H 3.314898 6.033912 7.671996 9.782372 9.039693 41 42 43 41 H 0.000000 42 H 6.513181 0.000000 43 H 6.669755 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553871 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 2805.6467340651 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000057 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2125 408. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 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 0.000000201 0.000000061 0.000000171 2 9 -0.000001534 -0.000000427 0.000000728 3 9 -0.000000549 -0.000000204 -0.000000444 4 8 -0.000000563 -0.000000140 -0.000000019 5 1 -0.000000591 -0.000000179 0.000000271 6 7 -0.000001510 -0.000000475 -0.000000716 7 7 -0.000001201 -0.000000417 -0.000000815 8 7 -0.000000999 -0.000000338 -0.000000669 9 7 0.000000523 0.000000179 0.000000071 10 7 0.000002563 0.000000828 0.000000488 11 6 -0.000001543 -0.000000595 -0.000000833 12 6 -0.000001145 -0.000000399 -0.000000661 13 6 -0.000000585 -0.000000220 -0.000000625 14 6 -0.000000449 -0.000000229 -0.000000213 15 6 -0.000000795 -0.000000206 -0.000000009 16 6 -0.000001030 -0.000000326 0.000000299 17 6 -0.000001252 -0.000000363 0.000000449 18 6 -0.000001246 -0.000000323 0.000000357 19 6 -0.000001026 -0.000000362 -0.000000010 20 6 -0.000000771 -0.000000245 -0.000000138 21 6 -0.000000115 0.000000007 -0.000000154 22 6 0.000000148 0.000000019 0.000000054 23 6 0.000000668 0.000000200 0.000000284 24 6 0.000000815 0.000000265 0.000000199 25 6 0.000001138 0.000000390 0.000000267 26 6 0.000001430 0.000000477 0.000000443 27 6 0.000001793 0.000000544 0.000000457 28 6 0.000001889 0.000000610 0.000000395 29 6 0.000001634 0.000000532 0.000000229 30 6 0.000001247 0.000000417 0.000000201 31 6 0.000002262 0.000000743 0.000000484 32 1 -0.000001803 -0.000000618 -0.000000907 33 1 -0.000001008 -0.000000357 -0.000000518 34 1 -0.000001064 -0.000000302 0.000000384 35 1 -0.000001419 -0.000000415 0.000000492 36 1 -0.000000061 -0.000000025 -0.000000230 37 1 0.000000784 0.000000267 0.000000397 38 1 0.000001361 0.000000474 0.000000492 39 1 0.000002015 0.000000670 0.000000569 40 1 0.000001684 0.000000542 0.000000201 41 1 0.000001041 0.000000327 0.000000106 42 1 -0.000000540 -0.000000216 -0.000000793 43 1 -0.000000397 -0.000000172 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000021 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 23 24 25 38 DE= -6.82D-12 DEPred=-5.16D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00275 0.00373 0.00513 0.00676 Eigenvalues --- 0.01165 0.01499 0.01541 0.01707 0.01796 Eigenvalues --- 0.01827 0.01864 0.01899 0.02052 0.02074 Eigenvalues --- 0.02077 0.02127 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02184 0.02209 0.02216 0.02247 Eigenvalues --- 0.02340 0.02396 0.02403 0.02460 0.02506 Eigenvalues --- 0.02530 0.03871 0.04806 0.04971 0.05512 Eigenvalues --- 0.05934 0.06281 0.06682 0.07133 0.07399 Eigenvalues --- 0.07669 0.08493 0.09343 0.11330 0.12743 Eigenvalues --- 0.14888 0.15713 0.15816 0.15896 0.15970 Eigenvalues --- 0.15999 0.16007 0.16013 0.16024 0.16078 Eigenvalues --- 0.16175 0.16308 0.18864 0.21627 0.22056 Eigenvalues --- 0.22674 0.23013 0.23184 0.23719 0.23757 Eigenvalues --- 0.23858 0.23961 0.24199 0.24784 0.25004 Eigenvalues --- 0.25057 0.25139 0.25450 0.25863 0.26295 Eigenvalues --- 0.27640 0.28447 0.32124 0.33069 0.34349 Eigenvalues --- 0.34471 0.34828 0.34980 0.35253 0.35330 Eigenvalues --- 0.35368 0.35399 0.35446 0.35538 0.35809 Eigenvalues --- 0.35866 0.35925 0.36341 0.37135 0.39961 Eigenvalues --- 0.40700 0.40801 0.41269 0.41966 0.42498 Eigenvalues --- 0.43150 0.44347 0.45162 0.45802 0.45890 Eigenvalues --- 0.46626 0.46671 0.46843 0.47436 0.48584 Eigenvalues --- 0.49282 0.50864 0.51704 0.52405 0.52520 Eigenvalues --- 0.53536 0.54278 0.54505 0.56334 0.57600 Eigenvalues --- 0.59869 0.65568 1.27036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.19775967D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76195407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005096 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00001 0.00001 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78166 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01770 0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09286 D80 0.04962 -0.00000 0.00000 -0.00007 -0.00007 0.04955 D81 0.05909 -0.00000 0.00000 -0.00007 -0.00007 0.05902 D82 -3.08169 -0.00000 0.00000 -0.00007 -0.00007 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-9.871591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357229 7.722668 2 9 0 -0.350058 7.417843 1.469984 3 9 0 2.952521 10.149519 4.814063 4 8 0 2.729998 5.925611 5.047771 5 1 0 1.785376 5.732425 4.980165 6 7 0 5.158021 6.088400 1.631707 7 7 0 4.905982 8.150196 2.525432 8 7 0 4.745919 7.199260 3.470930 9 7 0 1.882809 7.727773 8.746261 10 7 0 -0.105445 9.146822 15.942420 11 6 0 5.151548 7.433791 1.444379 12 6 0 4.894515 5.980130 2.920722 13 6 0 4.414284 7.548995 4.828286 14 6 0 2.914486 7.317069 5.135129 15 6 0 2.014348 8.094508 4.123226 16 6 0 1.193764 7.391082 3.236260 17 6 0 0.433750 8.105496 2.322847 18 6 0 0.417029 9.501030 2.306729 19 6 0 1.256509 10.198833 3.160288 20 6 0 2.045249 9.486299 4.024103 21 6 0 2.562821 7.842211 6.470925 22 6 0 2.206218 7.121747 7.593400 23 6 0 1.769308 5.504716 9.340530 24 6 0 1.643074 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069850 6.427779 12.128660 27 6 0 0.715854 6.893175 13.384861 28 6 0 0.558394 8.268921 13.596043 29 6 0 0.758906 9.171527 12.542653 30 6 0 1.112150 8.695784 11.291344 31 6 0 0.192347 8.753062 14.890455 32 1 0 5.339366 7.900553 0.486716 33 1 0 4.803781 5.067526 3.491686 34 1 0 1.168459 6.308335 3.198770 35 1 0 -0.298966 9.996171 1.650175 36 1 0 2.576854 8.920258 6.596042 37 1 0 1.618865 4.621665 9.947171 38 1 0 1.191238 5.359515 11.987049 39 1 0 0.562111 6.197523 14.202276 40 1 0 0.636617 10.236030 12.709973 41 1 0 1.268643 9.385525 10.469706 42 1 0 4.668213 8.597181 4.970393 43 1 0 4.999001 6.932075 5.514892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668554 5.611088 4.194197 4.765881 7 N 6.490828 5.410755 3.612635 4.005731 4.648603 8 N 5.286666 5.479101 3.704633 2.858766 3.632383 9 N 2.601583 7.617477 4.740393 4.200517 4.263143 10 N 9.340414 14.577401 11.584339 11.709369 11.636337 11 C 7.241334 5.501688 4.854447 4.595970 5.169868 12 C 5.541091 5.628250 4.973920 3.035201 3.737567 13 C 4.252239 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697774 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372411 6.592655 4.419034 4.366336 24 C 2.560235 8.511616 6.059291 4.890798 4.877584 25 C 3.989376 9.734739 7.067201 6.350158 6.313072 26 C 4.673063 10.798322 8.420162 7.290217 7.217789 27 C 6.051787 11.973961 9.437427 8.631339 8.551615 28 C 6.758064 12.189788 9.294713 9.125783 9.064913 29 C 6.313454 11.265399 8.093178 8.402049 8.370919 30 C 5.006615 10.011508 6.888794 7.019508 7.004691 31 C 8.181813 13.497632 10.540509 10.550478 10.482168 32 H 8.287288 5.793908 5.429623 5.613592 6.125578 33 H 4.976095 6.014427 5.567989 2.730987 3.430515 34 H 4.736629 2.554526 4.532852 2.450242 1.971200 35 H 8.040085 2.585122 4.539369 6.106369 5.797659 36 H 3.755797 6.091021 2.197193 3.374686 3.660570 37 H 2.414108 9.141005 7.660588 5.190281 5.092412 38 H 4.382217 10.826863 8.803294 7.130345 7.041909 39 H 6.736183 12.823124 10.462833 9.411622 9.314506 40 H 7.149969 11.629835 8.228991 9.037217 9.019536 41 H 4.964070 9.353447 5.950247 6.595752 6.614167 42 H 4.915410 6.231111 2.319006 3.301507 4.064194 43 H 3.896829 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025433 0.000000 10 N 15.551673 14.356992 13.522825 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303572 13 C 3.592297 2.430298 1.440386 4.668068 12.103924 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484955 3.304178 2.947616 4.639423 12.053806 16 C 4.470672 3.855138 3.565062 5.563115 12.892520 17 C 5.183154 4.477041 4.553478 6.595657 13.669962 18 C 5.880366 4.692896 5.039126 6.838167 13.650294 19 C 5.869754 4.233037 4.611932 6.140153 12.897463 20 C 5.192170 3.494993 3.581922 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896677 23 C 8.440972 7.955052 6.795874 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280155 9.321205 8.355438 2.435642 5.383634 26 C 11.270064 10.483540 9.437423 3.713692 4.829004 27 C 12.590358 11.707453 10.706126 4.855403 3.506361 28 C 13.002176 11.894287 11.008972 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828922 31 C 14.406691 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991495 34 H 4.291930 4.220772 3.696761 5.770595 13.117945 35 H 6.711909 5.591528 6.048861 7.762745 14.318768 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850869 7.639644 3.340623 7.706705 38 H 11.113044 10.540845 9.409819 4.073036 5.627614 39 H 13.384823 12.610743 11.561553 5.818420 3.488854 40 H 12.663882 11.238463 10.557853 4.853386 3.490808 41 H 10.203358 8.824271 8.115052 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978117 43 H 3.976959 3.229450 2.076829 4.559115 11.819213 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769877 2.560154 1.561604 0.000000 16 C 4.344734 3.973148 3.596002 2.563604 1.398168 17 C 4.845669 4.977254 4.736198 3.832049 2.395783 18 C 5.237632 5.729014 5.113388 4.359682 2.798106 19 C 5.075541 5.575834 4.446954 3.866969 2.435109 20 C 4.529553 4.650697 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492420 1.477767 2.424080 22 C 6.825159 5.510367 3.564260 2.565715 3.609042 23 C 8.803981 7.155898 5.615632 4.720324 5.829865 24 C 9.012555 7.591865 5.670038 4.785938 5.750574 25 C 10.377630 9.017457 6.990922 6.156748 7.027543 26 C 11.481558 9.980710 8.107886 7.287181 8.231466 27 C 12.749225 11.304559 9.344701 8.548201 9.429059 28 C 13.017582 11.747468 9.605194 8.834267 9.585640 29 C 12.061787 10.948509 8.689411 7.934542 8.580376 30 C 10.717839 9.578537 7.347811 6.561117 7.249649 31 C 14.392050 13.155761 10.978241 10.229297 10.940137 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164421 34 H 4.495502 3.750803 3.837961 2.795647 2.181871 35 H 6.026296 6.686936 6.189006 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870597 6.525841 5.665650 6.792303 38 H 11.451400 9.813140 8.150443 7.331467 8.366445 39 H 13.614522 12.086788 10.224353 9.433992 10.358320 40 H 12.455952 11.492250 9.143955 8.431328 8.956366 41 H 10.017122 9.040510 6.715171 5.953573 6.519249 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481325 5.646958 6.067213 5.479315 4.284495 23 C 6.414962 7.602345 8.202045 7.777731 6.647823 24 C 6.527163 7.604939 7.972615 7.379527 6.293722 25 C 7.832802 8.820430 9.069037 8.415444 7.410133 26 C 8.945283 9.968617 10.312196 9.730745 8.717213 27 C 10.172040 11.131821 11.384868 10.759255 9.803845 28 C 10.416305 11.275070 11.357231 10.635644 9.762930 29 C 9.485148 10.280398 10.246932 9.451548 8.620874 30 C 8.160471 9.013468 9.047371 8.270071 7.369422 31 C 11.776166 12.586595 12.607938 11.866740 11.047556 32 H 5.000557 5.241989 5.486654 5.394422 5.087131 33 H 4.300742 5.449094 6.348518 6.246861 5.236271 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272325 8.465925 9.144888 8.791922 7.676536 38 H 8.983517 10.075266 10.557469 10.066527 9.009339 39 H 11.048849 12.032359 12.346589 11.765125 10.798656 40 H 9.907340 10.605315 10.431488 9.569856 8.831234 41 H 7.503742 8.288958 8.208093 7.354537 6.493002 42 H 4.066164 5.018160 5.097510 4.181088 2.926762 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019099 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775202 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647220 5.271738 6.603646 7.213393 8.658372 34 H 3.873503 4.588176 6.223186 6.566492 7.935152 35 H 6.005747 7.061174 9.142893 8.881033 9.915770 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202632 4.841467 2.712805 2.746676 2.167452 39 H 8.153626 6.872737 5.057062 4.651581 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088111 5.900059 7.096283 43 H 2.770798 3.486518 5.206129 5.385004 6.700219 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487301 13.738770 13.958791 12.959229 11.629348 33 H 9.507358 10.859054 11.417981 10.729578 9.360933 34 H 8.931234 10.212901 10.598084 9.781297 8.437585 35 H 11.153732 12.180365 12.100505 10.974754 9.830279 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884851 4.218163 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300320 9.451351 9.560346 8.541175 7.253256 43 H 7.709375 8.960092 9.317250 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836684 4.164461 0.000000 34 H 11.984365 5.223682 3.852399 0.000000 35 H 13.307582 6.126666 7.329443 4.260471 0.000000 36 H 8.631983 6.781971 5.425843 4.510785 5.821471 37 H 6.598444 10.681453 7.212196 6.970555 10.069932 38 H 4.576430 12.486853 9.236174 8.839380 11.426734 39 H 2.672284 14.623237 11.575206 11.020757 13.142542 40 H 2.674149 13.303319 11.360260 10.304011 11.101891 41 H 4.593631 10.882831 8.935048 7.895926 8.978553 42 H 10.884177 4.586839 3.829285 4.541558 6.136276 43 H 10.692104 5.131896 2.758264 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210971 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547972 6.333955 4.960909 4.306049 0.000000 41 H 4.114993 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473800 10.384897 8.879228 43 H 3.314898 6.033938 7.672080 9.782443 9.039674 41 42 43 41 H 0.000000 42 H 6.513141 0.000000 43 H 6.669720 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471293445 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000073 -0.000041 0.000024 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2839 1371. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0070 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 0.000000185 0.000000071 0.000000218 2 9 -0.000001514 -0.000000421 0.000000698 3 9 -0.000000549 -0.000000228 -0.000000475 4 8 -0.000000476 -0.000000215 -0.000000043 5 1 -0.000000618 -0.000000141 0.000000276 6 7 -0.000001520 -0.000000555 -0.000000735 7 7 -0.000001200 -0.000000433 -0.000000848 8 7 -0.000000971 -0.000000412 -0.000000742 9 7 0.000000534 0.000000135 0.000000021 10 7 0.000002584 0.000000819 0.000000475 11 6 -0.000001557 -0.000000460 -0.000000797 12 6 -0.000001109 -0.000000371 -0.000000546 13 6 -0.000000652 -0.000000253 -0.000000558 14 6 -0.000000559 -0.000000046 -0.000000225 15 6 -0.000000676 -0.000000406 0.000000134 16 6 -0.000001071 -0.000000263 0.000000242 17 6 -0.000001303 -0.000000327 0.000000456 18 6 -0.000001251 -0.000000502 0.000000270 19 6 -0.000001021 -0.000000198 0.000000041 20 6 -0.000000746 -0.000000188 -0.000000099 21 6 -0.000000134 -0.000000096 -0.000000167 22 6 0.000000190 0.000000142 0.000000082 23 6 0.000000607 0.000000226 0.000000264 24 6 0.000000705 0.000000260 0.000000283 25 6 0.000001210 0.000000389 0.000000249 26 6 0.000001464 0.000000497 0.000000355 27 6 0.000001824 0.000000646 0.000000462 28 6 0.000001912 0.000000591 0.000000324 29 6 0.000001579 0.000000506 0.000000293 30 6 0.000001258 0.000000348 0.000000172 31 6 0.000002221 0.000000771 0.000000531 32 1 -0.000001787 -0.000000626 -0.000000944 33 1 -0.000001010 -0.000000351 -0.000000519 34 1 -0.000001077 -0.000000319 0.000000394 35 1 -0.000001463 -0.000000402 0.000000479 36 1 -0.000000063 -0.000000036 -0.000000218 37 1 0.000000814 0.000000277 0.000000437 38 1 0.000001413 0.000000431 0.000000436 39 1 0.000002028 0.000000661 0.000000585 40 1 0.000001665 0.000000535 0.000000201 41 1 0.000001022 0.000000336 0.000000081 42 1 -0.000000499 -0.000000207 -0.000000795 43 1 -0.000000388 -0.000000188 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002584 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 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 23 24 25 39 DE= 2.41D-11 DEPred=-9.87D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00258 0.00406 0.00517 0.00690 Eigenvalues --- 0.01167 0.01498 0.01541 0.01706 0.01796 Eigenvalues --- 0.01828 0.01861 0.01915 0.02050 0.02074 Eigenvalues --- 0.02077 0.02127 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02248 Eigenvalues --- 0.02340 0.02397 0.02401 0.02465 0.02506 Eigenvalues --- 0.02529 0.03886 0.04811 0.04967 0.05513 Eigenvalues --- 0.05960 0.06292 0.06690 0.07113 0.07403 Eigenvalues --- 0.07689 0.08493 0.09363 0.11332 0.12738 Eigenvalues --- 0.14864 0.15712 0.15828 0.15896 0.15977 Eigenvalues --- 0.15998 0.16007 0.16015 0.16024 0.16080 Eigenvalues --- 0.16180 0.16351 0.18935 0.21626 0.22057 Eigenvalues --- 0.22684 0.23008 0.23181 0.23730 0.23811 Eigenvalues --- 0.23871 0.23962 0.24221 0.24796 0.25007 Eigenvalues --- 0.25065 0.25147 0.25459 0.25862 0.26314 Eigenvalues --- 0.27639 0.28464 0.32143 0.33074 0.34353 Eigenvalues --- 0.34476 0.34848 0.34980 0.35254 0.35330 Eigenvalues --- 0.35368 0.35399 0.35446 0.35538 0.35809 Eigenvalues --- 0.35874 0.35928 0.36392 0.37290 0.39997 Eigenvalues --- 0.40743 0.40802 0.41279 0.41966 0.42499 Eigenvalues --- 0.43164 0.44360 0.45170 0.45854 0.45901 Eigenvalues --- 0.46626 0.46673 0.46854 0.47430 0.48636 Eigenvalues --- 0.49317 0.50915 0.51728 0.52414 0.52533 Eigenvalues --- 0.53574 0.54264 0.54499 0.56359 0.57560 Eigenvalues --- 0.59882 0.65554 1.27036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.59303408D-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: 0.42824 0.57176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002850 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 -0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 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1.95703 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 0.00000 2.07191 A31 2.13924 -0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 -0.00000 0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 -0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A51 2.23397 -0.00000 -0.00000 0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10055 A54 2.18778 -0.00000 -0.00000 0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 -0.00000 0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 -0.00000 -0.00000 -0.00000 2.10977 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0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00001 0.00000 -0.00001 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00004 0.00000 0.00004 -3.09281 D80 0.04955 0.00000 0.00004 0.00000 0.00004 0.04959 D81 0.05902 0.00000 0.00004 0.00000 0.00004 0.05906 D82 -3.08177 0.00000 0.00004 0.00000 0.00004 -3.08172 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.261052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357230 7.722664 2 9 0 -0.350045 7.417865 1.469962 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729980 5.925614 5.047767 5 1 0 1.785357 5.732433 4.980160 6 7 0 5.158024 6.088385 1.631719 7 7 0 4.905986 8.150184 2.525439 8 7 0 4.745917 7.199249 3.470938 9 7 0 1.882799 7.727775 8.746260 10 7 0 -0.105427 9.146815 15.942429 11 6 0 5.151555 7.433776 1.444389 12 6 0 4.894513 5.980118 2.920733 13 6 0 4.414276 7.548987 4.828292 14 6 0 2.914476 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193766 7.391094 3.236248 17 6 0 0.433760 8.105513 2.322832 18 6 0 0.417045 9.501047 2.306716 19 6 0 1.256522 10.198844 3.160281 20 6 0 2.045255 9.486306 4.024099 21 6 0 2.562808 7.842213 6.470923 22 6 0 2.206205 7.121749 7.593397 23 6 0 1.769294 5.504718 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069899 6.427781 12.128672 27 6 0 0.715908 6.893175 13.384874 28 6 0 0.558402 8.268917 13.596048 29 6 0 0.758865 9.171522 12.542647 30 6 0 1.112104 8.695780 11.291336 31 6 0 0.192361 8.753056 14.890462 32 1 0 5.339378 7.900535 0.486725 33 1 0 4.803774 5.067515 3.491699 34 1 0 1.168457 6.308347 3.198755 35 1 0 -0.298945 9.996192 1.650159 36 1 0 2.576845 8.920260 6.596040 37 1 0 1.618848 4.621667 9.947168 38 1 0 1.191326 5.359521 11.987067 39 1 0 0.562205 6.197524 14.202298 40 1 0 0.636540 10.236022 12.709960 41 1 0 1.268559 9.385520 10.469689 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998987 6.932064 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440958 4.571710 0.966541 0.000000 6 N 6.810320 5.668555 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612640 4.005728 4.648602 8 N 5.286659 5.479099 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740392 4.200517 4.263144 10 N 9.340413 14.577428 11.584342 11.709369 11.636340 11 C 7.241328 5.501682 4.854453 4.595967 5.169868 12 C 5.541084 5.628253 4.973925 3.035201 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697773 22 C 1.769256 6.642180 4.177209 2.860999 2.989368 23 C 1.680854 8.372427 6.592654 4.419034 4.366339 24 C 2.560235 8.511632 6.059290 4.890798 4.877586 25 C 3.989375 9.734759 7.067201 6.350158 6.313074 26 C 4.673061 10.798361 8.420160 7.290216 7.217798 27 C 6.051785 11.974001 9.437426 8.631339 8.551623 28 C 6.758063 12.189813 9.294715 9.125783 9.064916 29 C 6.313454 11.265405 8.093183 8.402050 8.370916 30 C 5.006614 10.011510 6.888798 7.019508 7.004686 31 C 8.181812 13.497658 10.540512 10.550478 10.482170 32 H 8.287282 5.793898 5.429629 5.613589 6.125576 33 H 4.976087 6.014434 5.567994 2.730990 3.430522 34 H 4.736636 2.554526 4.532851 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141022 7.660587 5.190281 5.092415 38 H 4.382215 10.826916 8.803288 7.130344 7.041924 39 H 6.736181 12.823175 10.462831 9.411622 9.314518 40 H 7.149969 11.629829 8.228999 9.037218 9.019529 41 H 4.964070 9.353430 5.950254 6.595752 6.614156 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639428 12.053815 16 C 4.470672 3.855132 3.565061 5.563124 12.892536 17 C 5.183157 4.477036 4.553477 6.595667 13.669984 18 C 5.880372 4.692894 5.039128 6.838176 13.650316 19 C 5.869761 4.233039 4.611936 6.140160 12.897479 20 C 5.192176 3.494995 3.581926 5.041589 12.115580 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440964 7.955046 6.795866 2.303915 7.769463 24 C 8.857026 8.010925 6.990613 1.335865 6.853910 25 C 10.280148 9.321200 8.355432 2.435643 5.383634 26 C 11.270047 10.483526 9.437405 3.713691 4.829004 27 C 12.590343 11.707440 10.706109 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752303 2.829915 4.828922 31 C 14.406684 13.246717 12.391720 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291927 4.220763 3.696757 5.770604 13.117961 35 H 6.711916 5.591526 6.048864 7.762755 14.318794 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639636 3.340623 7.706701 38 H 11.113018 10.540821 9.409791 4.073033 5.627615 39 H 13.384802 12.610724 11.561531 5.818419 3.488854 40 H 12.663891 11.238477 10.557864 4.853389 3.490808 41 H 10.203370 8.824287 8.115067 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978111 43 H 3.976958 3.229451 2.076829 4.559106 11.819200 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845666 4.977258 4.736197 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803974 7.155889 5.615624 4.720324 5.829870 24 C 9.012550 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156747 7.027550 26 C 11.481544 9.980692 8.107867 7.287178 8.231478 27 C 12.749212 11.304542 9.344684 8.548200 9.429071 28 C 13.017578 11.747459 9.605187 8.834267 9.585648 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155753 10.978234 10.229298 10.940146 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495494 3.750803 3.837958 2.795647 2.181871 35 H 6.026298 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870588 6.525834 5.665650 6.792308 38 H 11.451376 9.813111 8.150413 7.331462 8.366459 39 H 13.614504 12.086764 10.224329 9.433990 10.358335 40 H 12.455964 11.492259 9.143967 8.431332 8.956367 41 H 10.017136 9.040522 6.715189 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541315 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202056 7.777738 6.647827 24 C 6.527174 7.604952 7.972627 7.379535 6.293727 25 C 7.832815 8.820446 9.069052 8.415454 7.410139 26 C 8.945307 9.968648 10.312225 9.730764 8.717224 27 C 10.172064 11.131853 11.384898 10.759276 9.803856 28 C 10.416320 11.275089 11.357251 10.635658 9.762939 29 C 9.485153 10.280403 10.246937 9.451552 8.620879 30 C 8.160472 9.013469 9.047373 8.270073 7.369425 31 C 11.776182 12.586617 12.607959 11.866756 11.047566 32 H 5.000550 5.241983 5.486653 5.394426 5.087134 33 H 4.300749 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272336 8.465938 9.144899 8.791929 7.676541 38 H 8.983548 10.075308 10.557507 10.066551 9.009352 39 H 11.048880 12.032400 12.346628 11.765151 10.798669 40 H 9.907337 10.605311 10.431484 9.569855 8.831236 41 H 7.503733 8.288944 8.208079 7.354529 6.493000 42 H 4.066162 5.018159 5.097510 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005951 11.351719 33 H 4.647220 5.271734 6.603636 7.213385 8.658362 34 H 3.873505 4.588183 6.223197 6.566503 7.935166 35 H 6.005749 7.061181 9.142905 8.881047 9.915788 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486510 5.206116 5.384992 6.700205 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487288 13.738759 13.958788 12.959234 11.629353 33 H 9.507337 10.859034 11.417970 10.729578 9.360934 34 H 8.931259 10.212925 10.598099 9.781301 8.437587 35 H 11.153767 12.180401 12.100528 10.974759 9.830280 36 H 6.252467 7.325328 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300299 9.451332 9.560339 8.541182 7.253265 43 H 7.709344 8.960064 9.317236 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836673 4.164461 0.000000 34 H 11.984380 5.223673 3.852404 0.000000 35 H 13.307607 6.126666 7.329452 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598440 10.681446 7.212185 6.970567 10.069945 38 H 4.576431 12.486831 9.236143 8.839413 11.426780 39 H 2.672284 14.623220 11.575179 11.020788 13.142589 40 H 2.674148 13.303332 11.360266 10.304008 11.101885 41 H 4.593631 10.882845 8.935059 7.895916 8.978536 42 H 10.884171 4.586840 3.829284 4.541555 6.136277 43 H 10.692090 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115002 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473768 10.384871 8.879245 43 H 3.314898 6.033925 7.672034 9.782405 9.039687 41 42 43 41 H 0.000000 42 H 6.513165 0.000000 43 H 6.669742 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469284276 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3212. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2821 1249. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 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 0.000000188 0.000000074 0.000000187 2 9 -0.000001532 -0.000000428 0.000000719 3 9 -0.000000531 -0.000000192 -0.000000441 4 8 -0.000000544 -0.000000173 -0.000000014 5 1 -0.000000588 -0.000000165 0.000000270 6 7 -0.000001511 -0.000000498 -0.000000735 7 7 -0.000001219 -0.000000453 -0.000000799 8 7 -0.000000975 -0.000000331 -0.000000695 9 7 0.000000518 0.000000181 0.000000058 10 7 0.000002564 0.000000830 0.000000495 11 6 -0.000001535 -0.000000553 -0.000000826 12 6 -0.000001151 -0.000000384 -0.000000611 13 6 -0.000000580 -0.000000229 -0.000000640 14 6 -0.000000499 -0.000000155 -0.000000212 15 6 -0.000000773 -0.000000262 0.000000005 16 6 -0.000001035 -0.000000305 0.000000292 17 6 -0.000001269 -0.000000358 0.000000449 18 6 -0.000001250 -0.000000356 0.000000329 19 6 -0.000001020 -0.000000332 0.000000010 20 6 -0.000000784 -0.000000243 -0.000000138 21 6 -0.000000118 -0.000000040 -0.000000139 22 6 0.000000178 0.000000045 0.000000046 23 6 0.000000647 0.000000204 0.000000284 24 6 0.000000779 0.000000250 0.000000204 25 6 0.000001162 0.000000392 0.000000273 26 6 0.000001432 0.000000469 0.000000433 27 6 0.000001795 0.000000616 0.000000470 28 6 0.000001886 0.000000607 0.000000404 29 6 0.000001615 0.000000504 0.000000273 30 6 0.000001256 0.000000417 0.000000199 31 6 0.000002272 0.000000726 0.000000428 32 1 -0.000001798 -0.000000621 -0.000000917 33 1 -0.000001007 -0.000000359 -0.000000518 34 1 -0.000001065 -0.000000301 0.000000390 35 1 -0.000001429 -0.000000415 0.000000486 36 1 -0.000000063 -0.000000030 -0.000000230 37 1 0.000000796 0.000000274 0.000000416 38 1 0.000001380 0.000000456 0.000000463 39 1 0.000002018 0.000000669 0.000000563 40 1 0.000001682 0.000000537 0.000000196 41 1 0.000001038 0.000000327 0.000000095 42 1 -0.000000529 -0.000000217 -0.000000790 43 1 -0.000000401 -0.000000176 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 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 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 23 24 25 40 DE= -3.37D-11 DEPred=-1.26D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00272 0.00368 0.00514 0.00670 Eigenvalues --- 0.01158 0.01496 0.01541 0.01707 0.01796 Eigenvalues --- 0.01828 0.01861 0.01899 0.02053 0.02074 Eigenvalues --- 0.02078 0.02130 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02184 0.02210 0.02216 0.02249 Eigenvalues --- 0.02341 0.02400 0.02406 0.02461 0.02507 Eigenvalues --- 0.02528 0.03888 0.04809 0.04972 0.05512 Eigenvalues --- 0.05918 0.06286 0.06684 0.07131 0.07405 Eigenvalues --- 0.07692 0.08493 0.09335 0.11358 0.12751 Eigenvalues --- 0.14931 0.15709 0.15806 0.15898 0.15972 Eigenvalues --- 0.15997 0.16007 0.16012 0.16024 0.16083 Eigenvalues --- 0.16175 0.16297 0.18866 0.21608 0.22057 Eigenvalues --- 0.22676 0.23010 0.23204 0.23722 0.23773 Eigenvalues --- 0.23863 0.23951 0.24203 0.24777 0.24995 Eigenvalues --- 0.25067 0.25144 0.25483 0.25862 0.26300 Eigenvalues --- 0.27641 0.28475 0.32149 0.33155 0.34344 Eigenvalues --- 0.34490 0.34825 0.34980 0.35253 0.35330 Eigenvalues --- 0.35368 0.35400 0.35447 0.35538 0.35811 Eigenvalues --- 0.35865 0.35936 0.36343 0.37137 0.39954 Eigenvalues --- 0.40702 0.40820 0.41266 0.41971 0.42500 Eigenvalues --- 0.43159 0.44332 0.45092 0.45776 0.45897 Eigenvalues --- 0.46632 0.46682 0.46848 0.47444 0.48599 Eigenvalues --- 0.49313 0.50959 0.51713 0.52425 0.52488 Eigenvalues --- 0.53545 0.54205 0.54487 0.56325 0.57538 Eigenvalues --- 0.59886 0.65673 1.27001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.69617889D-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: 0.72961 0.27039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 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 3.34341 0.00000 -0.00000 0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 0.00000 -0.00000 0.00000 -0.00000 2.54559 R4 2.59591 0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 0.00000 -0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 -0.00000 0.00000 1.95703 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 0.00000 1.93523 A26 1.84590 -0.00000 -0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 -0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 -0.00000 0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 -0.00000 0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 -0.00000 0.00000 2.13924 A32 2.07057 -0.00000 -0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 -0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 -0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 -0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 -0.00000 0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 -0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 -0.00000 0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 0.00000 2.19032 A48 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 -0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 0.00000 2.23397 A52 1.99482 0.00000 -0.00000 0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A54 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 -0.00000 0.00000 2.12210 A56 2.07961 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 0.00000 2.10977 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A65 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 0.00000 2.10555 A71 2.07957 0.00000 -0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 -0.00000 0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 -0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 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-0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 -0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 -0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 0.00000 -0.00000 0.10055 D46 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 -0.00000 0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 -0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05279 0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 -0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 -0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 -0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 -0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 0.00000 0.00000 3.13502 D77 -3.13210 0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 -0.00001 -0.00000 -0.00001 -3.09283 D80 0.04959 -0.00000 -0.00001 0.00000 -0.00001 0.04958 D81 0.05906 -0.00000 -0.00001 -0.00000 -0.00001 0.05905 D82 -3.08172 -0.00000 -0.00001 -0.00000 -0.00001 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.306558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357230 7.722665 2 9 0 -0.350049 7.417859 1.469968 3 9 0 2.952525 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980161 6 7 0 5.158025 6.088388 1.631717 7 7 0 4.905984 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105431 9.146816 15.942427 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894514 5.980122 2.920731 13 6 0 4.414279 7.548989 4.828291 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236251 17 6 0 0.433757 8.105508 2.322836 18 6 0 0.417040 9.501043 2.306720 19 6 0 1.256518 10.198841 3.160283 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562811 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069885 6.427781 12.128668 27 6 0 0.715894 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758876 9.171523 12.542649 30 6 0 1.112116 8.695781 11.291338 31 6 0 0.192358 8.753058 14.890460 32 1 0 5.339374 7.900540 0.486723 33 1 0 4.803778 5.067518 3.491696 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996186 1.650164 36 1 0 2.576847 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191302 5.359519 11.987062 39 1 0 0.562180 6.197524 14.202292 40 1 0 0.636562 10.236024 12.709964 41 1 0 1.268582 9.385521 10.469694 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998990 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810322 5.668556 5.611092 4.194196 4.765883 7 N 6.490823 5.410749 3.612638 4.005728 4.648602 8 N 5.286661 5.479100 3.704637 2.858765 3.632384 9 N 2.601584 7.617486 4.740392 4.200518 4.263143 10 N 9.340413 14.577421 11.584341 11.709369 11.636339 11 C 7.241329 5.501684 4.854452 4.595968 5.169868 12 C 5.541086 5.628254 4.973924 3.035202 3.737571 13 C 4.252234 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311338 1.347070 4.090036 4.177303 3.810473 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697773 22 C 1.769256 6.642178 4.177210 2.860999 2.989368 23 C 1.680854 8.372422 6.592654 4.419034 4.366338 24 C 2.560235 8.511627 6.059291 4.890798 4.877585 25 C 3.989375 9.734754 7.067201 6.350158 6.313073 26 C 4.673061 10.798350 8.420160 7.290216 7.217795 27 C 6.051785 11.973990 9.437426 8.631339 8.551621 28 C 6.758063 12.189806 9.294714 9.125784 9.064915 29 C 6.313454 11.265404 8.093182 8.402050 8.370917 30 C 5.006614 10.011510 6.888797 7.019508 7.004688 31 C 8.181812 13.497651 10.540512 10.550478 10.482170 32 H 8.287283 5.793901 5.429627 5.613589 6.125576 33 H 4.976090 6.014434 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141017 7.660588 5.190281 5.092414 38 H 4.382215 10.826902 8.803290 7.130344 7.041919 39 H 6.736182 12.823161 10.462831 9.411622 9.314515 40 H 7.149969 11.629831 8.228997 9.037218 9.019531 41 H 4.964070 9.353434 5.950253 6.595752 6.614159 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639427 12.053813 16 C 4.470673 3.855134 3.565062 5.563122 12.892532 17 C 5.183158 4.477037 4.553478 6.595664 13.669978 18 C 5.880372 4.692895 5.039129 6.838173 13.650310 19 C 5.869761 4.233039 4.611935 6.140157 12.897475 20 C 5.192175 3.494994 3.581925 5.041588 12.115577 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795868 2.303915 7.769464 24 C 8.857028 8.010926 6.990614 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383634 26 C 11.270051 10.483529 9.437410 3.713691 4.829004 27 C 12.590347 11.707443 10.706113 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828922 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291929 4.220765 3.696758 5.770601 13.117957 35 H 6.711916 5.591527 6.048864 7.762751 14.318787 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155531 8.850864 7.639638 3.340623 7.706702 38 H 11.113024 10.540827 9.409798 4.073034 5.627615 39 H 13.384807 12.610728 11.561536 5.818419 3.488854 40 H 12.663888 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978112 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973152 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529556 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803975 7.155892 5.615626 4.720324 5.829869 24 C 9.012551 7.591859 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156748 7.027548 26 C 11.481547 9.980696 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429068 28 C 13.017579 11.747461 9.605188 8.834267 9.585646 29 C 12.061791 10.948510 8.689413 7.934544 8.580379 30 C 10.717842 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229298 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750804 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525836 5.665650 6.792306 38 H 11.451382 9.813118 8.150421 7.331463 8.366455 39 H 13.614508 12.086770 10.224335 9.433990 10.358330 40 H 12.455961 11.492256 9.143964 8.431331 8.956367 41 H 10.017132 9.040519 6.715184 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067217 5.479317 4.284497 23 C 6.414970 7.602353 8.202053 7.777735 6.647826 24 C 6.527171 7.604948 7.972623 7.379532 6.293725 25 C 7.832811 8.820442 9.069048 8.415451 7.410137 26 C 8.945300 9.968639 10.312217 9.730758 8.717220 27 C 10.172057 11.131844 11.384889 10.759269 9.803853 28 C 10.416316 11.275084 11.357245 10.635654 9.762936 29 C 9.485152 10.280402 10.246935 9.451551 8.620877 30 C 8.160472 9.013469 9.047372 8.270072 7.369424 31 C 11.776178 12.586611 12.607953 11.866751 11.047563 32 H 5.000552 5.241985 5.486654 5.394426 5.087133 33 H 4.300749 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896468 2.686610 37 H 7.272333 8.465934 9.144896 8.791926 7.676539 38 H 8.983539 10.075296 10.557496 10.066544 9.009348 39 H 11.048871 12.032388 12.346616 11.765143 10.798665 40 H 9.907338 10.605312 10.431485 9.569855 8.831235 41 H 7.503736 8.288948 8.208082 7.354530 6.493001 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005951 11.351720 33 H 4.647221 5.271735 6.603639 7.213387 8.658365 34 H 3.873505 4.588181 6.223194 6.566500 7.935162 35 H 6.005748 7.061178 9.142901 8.881042 9.915782 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623393 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384995 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507342 10.859039 11.417973 10.729578 9.360933 34 H 8.931252 10.212919 10.598095 9.781300 8.437586 35 H 11.153756 12.180391 12.100521 10.974757 9.830279 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560340 8.541180 7.253262 43 H 7.709352 8.960071 9.317239 8.507819 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984376 5.223675 3.852405 0.000000 35 H 13.307599 6.126667 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681447 7.212188 6.970564 10.069941 38 H 4.576431 12.486836 9.236151 8.839404 11.426766 39 H 2.672284 14.623224 11.575186 11.020780 13.142576 40 H 2.674148 13.303329 11.360265 10.304009 11.101886 41 H 4.593631 10.882841 8.935056 7.895920 8.978540 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473776 10.384877 8.879240 43 H 3.314898 6.033928 7.672046 9.782414 9.039683 41 42 43 41 H 0.000000 42 H 6.513158 0.000000 43 H 6.669736 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469734172 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2988 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2167 1835. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 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 0.000000216 0.000000049 0.000000065 2 9 -0.000001514 -0.000000404 0.000000751 3 9 -0.000000509 -0.000000201 -0.000000434 4 8 -0.000000499 -0.000000159 -0.000000006 5 1 -0.000000633 -0.000000170 0.000000274 6 7 -0.000001495 -0.000000479 -0.000000770 7 7 -0.000001231 -0.000000489 -0.000000766 8 7 -0.000000975 -0.000000285 -0.000000696 9 7 0.000000504 0.000000353 0.000000091 10 7 0.000002577 0.000000815 0.000000459 11 6 -0.000001532 -0.000000568 -0.000000835 12 6 -0.000001164 -0.000000366 -0.000000593 13 6 -0.000000583 -0.000000254 -0.000000694 14 6 -0.000000420 -0.000000183 -0.000000351 15 6 -0.000000851 -0.000000136 -0.000000056 16 6 -0.000001060 -0.000000343 0.000000282 17 6 -0.000001219 -0.000000220 0.000000449 18 6 -0.000001060 0.000000008 0.000000519 19 6 -0.000001074 -0.000001230 -0.000000029 20 6 -0.000000961 0.000000121 -0.000000299 21 6 -0.000000064 0.000000006 -0.000000270 22 6 0.000000141 -0.000000088 0.000000133 23 6 0.000000622 0.000000189 0.000000396 24 6 0.000000776 0.000000138 0.000000285 25 6 0.000001150 0.000000424 0.000000288 26 6 0.000001440 0.000000456 0.000000449 27 6 0.000001821 0.000000539 0.000000462 28 6 0.000001904 0.000000572 0.000000350 29 6 0.000001613 0.000000555 0.000000202 30 6 0.000001250 0.000000412 0.000000169 31 6 0.000002218 0.000000798 0.000000606 32 1 -0.000001797 -0.000000622 -0.000000913 33 1 -0.000001009 -0.000000375 -0.000000509 34 1 -0.000001062 -0.000000308 0.000000394 35 1 -0.000001410 -0.000000467 0.000000514 36 1 -0.000000069 0.000000061 -0.000000215 37 1 0.000000784 0.000000239 0.000000437 38 1 0.000001403 0.000000453 0.000000465 39 1 0.000002036 0.000000670 0.000000583 40 1 0.000001658 0.000000553 0.000000204 41 1 0.000001017 0.000000327 0.000000088 42 1 -0.000000534 -0.000000200 -0.000000776 43 1 -0.000000402 -0.000000187 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000070 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 23 24 25 41 DE= 2.96D-11 DEPred=-1.31D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00060 0.00256 0.00399 0.00523 0.00683 Eigenvalues --- 0.01167 0.01498 0.01544 0.01705 0.01796 Eigenvalues --- 0.01829 0.01862 0.01923 0.02052 0.02074 Eigenvalues --- 0.02077 0.02128 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02251 Eigenvalues --- 0.02343 0.02400 0.02407 0.02465 0.02507 Eigenvalues --- 0.02527 0.03912 0.04814 0.04969 0.05510 Eigenvalues --- 0.05970 0.06292 0.06691 0.07098 0.07408 Eigenvalues --- 0.07689 0.08493 0.09336 0.11275 0.12735 Eigenvalues --- 0.14866 0.15706 0.15824 0.15897 0.15983 Eigenvalues --- 0.15999 0.16008 0.16013 0.16027 0.16086 Eigenvalues --- 0.16175 0.16317 0.18984 0.21627 0.22058 Eigenvalues --- 0.22681 0.23008 0.23191 0.23741 0.23834 Eigenvalues --- 0.23871 0.23965 0.24198 0.24819 0.25008 Eigenvalues --- 0.25074 0.25149 0.25516 0.25868 0.26309 Eigenvalues --- 0.27645 0.28483 0.32124 0.33099 0.34355 Eigenvalues --- 0.34464 0.34831 0.34977 0.35251 0.35331 Eigenvalues --- 0.35368 0.35397 0.35447 0.35540 0.35815 Eigenvalues --- 0.35862 0.35931 0.36366 0.37349 0.39986 Eigenvalues --- 0.40759 0.40801 0.41306 0.41968 0.42502 Eigenvalues --- 0.43239 0.44375 0.45322 0.45805 0.46030 Eigenvalues --- 0.46649 0.46689 0.46862 0.47521 0.48566 Eigenvalues --- 0.49303 0.51027 0.51753 0.52432 0.52463 Eigenvalues --- 0.53484 0.54359 0.54508 0.56255 0.57465 Eigenvalues --- 0.59876 0.65560 1.27021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.98699331D-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: 0.28284 0.71716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 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0.00000 0.00000 0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 -0.00000 0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 -0.00000 0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 -0.00000 0.00000 -0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 0.00000 -0.00000 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 -0.00000 0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D79 -3.09283 0.00000 0.00001 -0.00000 0.00001 -3.09282 D80 0.04958 0.00000 0.00001 -0.00000 0.00001 0.04959 D81 0.05905 0.00000 0.00001 0.00000 0.00001 0.05905 D82 -3.08174 0.00000 0.00001 0.00000 0.00001 -3.08173 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.753473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357230 7.722665 2 9 0 -0.350046 7.417863 1.469964 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729981 5.925613 5.047767 5 1 0 1.785358 5.732432 4.980161 6 7 0 5.158024 6.088387 1.631718 7 7 0 4.905986 8.150185 2.525439 8 7 0 4.745917 7.199250 3.470937 9 7 0 1.882800 7.727775 8.746260 10 7 0 -0.105429 9.146816 15.942428 11 6 0 5.151554 7.433778 1.444388 12 6 0 4.894512 5.980120 2.920731 13 6 0 4.414277 7.548987 4.828292 14 6 0 2.914477 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193765 7.391093 3.236249 17 6 0 0.433759 8.105511 2.322833 18 6 0 0.417044 9.501046 2.306717 19 6 0 1.256521 10.198843 3.160282 20 6 0 2.045255 9.486305 4.024100 21 6 0 2.562810 7.842213 6.470923 22 6 0 2.206206 7.121749 7.593398 23 6 0 1.769296 5.504717 9.340528 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069895 6.427781 12.128671 27 6 0 0.715904 6.893175 13.384873 28 6 0 0.558401 8.268917 13.596048 29 6 0 0.758868 9.171522 12.542647 30 6 0 1.112107 8.695780 11.291336 31 6 0 0.192359 8.753058 14.890461 32 1 0 5.339377 7.900538 0.486725 33 1 0 4.803774 5.067516 3.491696 34 1 0 1.168457 6.308346 3.198757 35 1 0 -0.298947 9.996190 1.650161 36 1 0 2.576846 8.920259 6.596040 37 1 0 1.618850 4.621667 9.947168 38 1 0 1.191319 5.359520 11.987067 39 1 0 0.562197 6.197524 14.202297 40 1 0 0.636546 10.236022 12.709961 41 1 0 1.268565 9.385520 10.469691 42 1 0 4.668212 8.597172 4.970400 43 1 0 4.998988 6.932064 5.514901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060337 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810322 5.668554 5.611093 4.194196 4.765884 7 N 6.490823 5.410748 3.612638 4.005728 4.648603 8 N 5.286660 5.479099 3.704637 2.858766 3.632384 9 N 2.601584 7.617489 4.740393 4.200518 4.263143 10 N 9.340413 14.577426 11.584342 11.709369 11.636339 11 C 7.241329 5.501683 4.854452 4.595968 5.169869 12 C 5.541086 5.628252 4.973924 3.035202 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525861 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311340 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629336 2.369359 4.898385 4.851850 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697772 22 C 1.769256 6.642180 4.177210 2.860999 2.989368 23 C 1.680854 8.372426 6.592655 4.419034 4.366338 24 C 2.560235 8.511631 6.059291 4.890799 4.877585 25 C 3.989375 9.734758 7.067202 6.350158 6.313073 26 C 4.673061 10.798358 8.420161 7.290216 7.217797 27 C 6.051785 11.973998 9.437426 8.631339 8.551623 28 C 6.758063 12.189811 9.294715 9.125784 9.064915 29 C 6.313454 11.265404 8.093183 8.402050 8.370915 30 C 5.006614 10.011509 6.888798 7.019508 7.004686 31 C 8.181812 13.497656 10.540512 10.550478 10.482169 32 H 8.287283 5.793899 5.429627 5.613589 6.125578 33 H 4.976089 6.014432 5.567993 2.730990 3.430521 34 H 4.736636 2.554526 4.532852 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755797 6.091022 2.197193 3.374686 3.660568 37 H 2.414109 9.141021 7.660588 5.190281 5.092415 38 H 4.382215 10.826913 8.803289 7.130345 7.041922 39 H 6.736182 12.823171 10.462831 9.411622 9.314517 40 H 7.149969 11.629829 8.228999 9.037218 9.019529 41 H 4.964070 9.353430 5.950254 6.595752 6.614156 42 H 4.915406 6.231110 2.319009 3.301507 4.064194 43 H 3.896820 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668063 12.103918 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639428 12.053814 16 C 4.470672 3.855133 3.565061 5.563124 12.892535 17 C 5.183156 4.477036 4.553477 6.595666 13.669982 18 C 5.880370 4.692895 5.039128 6.838175 13.650314 19 C 5.869760 4.233038 4.611935 6.140159 12.897477 20 C 5.192174 3.494994 3.581925 5.041589 12.115578 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440966 7.955047 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853910 25 C 10.280149 9.321201 8.355432 2.435643 5.383634 26 C 11.270050 10.483527 9.437407 3.713691 4.829004 27 C 12.590345 11.707441 10.706111 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567243 8.752303 2.829914 4.828922 31 C 14.406685 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574154 13.991486 34 H 4.291927 4.220764 3.696757 5.770603 13.117959 35 H 6.711914 5.591526 6.048863 7.762754 14.318791 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155531 8.850863 7.639637 3.340623 7.706702 38 H 11.113021 10.540824 9.409794 4.073034 5.627615 39 H 13.384805 12.610726 11.561533 5.818419 3.488854 40 H 12.663890 11.238475 10.557863 4.853388 3.490808 41 H 10.203369 8.824286 8.115066 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978111 43 H 3.976958 3.229451 2.076829 4.559108 11.819201 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344730 3.973150 3.596001 2.563604 1.398168 17 C 4.845666 4.977257 4.736197 3.832049 2.395783 18 C 5.237633 5.729019 5.113389 4.359682 2.798106 19 C 5.075545 5.575839 4.446955 3.866968 2.435108 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424082 22 C 6.825157 5.510365 3.564256 2.565715 3.609045 23 C 8.803975 7.155891 5.615625 4.720324 5.829870 24 C 9.012551 7.591859 5.670032 4.785937 5.750580 25 C 10.377626 9.017450 6.990915 6.156748 7.027550 26 C 11.481545 9.980694 8.107869 7.287179 8.231477 27 C 12.749213 11.304544 9.344686 8.548200 9.429071 28 C 13.017578 11.747461 9.605187 8.834267 9.585647 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347816 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229298 10.940146 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495495 3.750803 3.837958 2.795647 2.181871 35 H 6.026297 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525835 5.665650 6.792308 38 H 11.451379 9.813115 8.150416 7.331463 8.366459 39 H 13.614506 12.086767 10.224331 9.433990 10.358334 40 H 12.455963 11.492258 9.143966 8.431332 8.956366 41 H 10.017135 9.040522 6.715187 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400061 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541314 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646964 6.067219 5.479318 4.284498 23 C 6.414972 7.602357 8.202056 7.777737 6.647827 24 C 6.527174 7.604951 7.972626 7.379535 6.293727 25 C 7.832814 8.820445 9.069051 8.415453 7.410138 26 C 8.945305 9.968646 10.312223 9.730762 8.717223 27 C 10.172062 11.131850 11.384896 10.759274 9.803855 28 C 10.416318 11.275088 11.357249 10.635656 9.762938 29 C 9.485152 10.280403 10.246936 9.451552 8.620878 30 C 8.160472 9.013469 9.047372 8.270072 7.369425 31 C 11.776181 12.586615 12.607957 11.866754 11.047565 32 H 5.000551 5.241984 5.486653 5.394425 5.087133 33 H 4.300747 5.449100 6.348525 6.246867 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272335 8.465938 9.144899 8.791928 7.676541 38 H 8.983546 10.075305 10.557504 10.066550 9.009351 39 H 11.048877 12.032397 12.346625 11.765149 10.798668 40 H 9.907337 10.605311 10.431483 9.569854 8.831235 41 H 7.503733 8.288945 8.208079 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805644 9.842523 10.005951 11.351719 33 H 4.647220 5.271735 6.603638 7.213386 8.658364 34 H 3.873505 4.588182 6.223197 6.566503 7.935165 35 H 6.005749 7.061180 9.142905 8.881045 9.915786 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202627 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954596 6.192071 5.917892 4.623393 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486511 5.206117 5.384993 6.700206 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487290 13.738760 13.958789 12.959234 11.629353 33 H 9.507340 10.859036 11.417972 10.729579 9.360934 34 H 8.931257 10.212923 10.598097 9.781300 8.437586 35 H 11.153764 12.180398 12.100526 10.974758 9.830280 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218161 5.267002 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300300 9.451334 9.560339 8.541181 7.253264 43 H 7.709347 8.960066 9.317238 8.507821 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984379 5.223674 3.852403 0.000000 35 H 13.307604 6.126666 7.329451 4.260472 0.000000 36 H 8.631984 6.781972 5.425845 4.510786 5.821472 37 H 6.598440 10.681447 7.212187 6.970567 10.069945 38 H 4.576431 12.486834 9.236147 8.839411 11.426776 39 H 2.672284 14.623222 11.575183 11.020786 13.142585 40 H 2.674148 13.303331 11.360266 10.304008 11.101884 41 H 4.593631 10.882844 8.935058 7.895917 8.978536 42 H 10.884171 4.586840 3.829284 4.541556 6.136277 43 H 10.692092 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326297 4.658966 2.450569 0.000000 40 H 6.547978 6.333951 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303147 4.959296 2.478228 42 H 2.668502 7.061974 8.473770 10.384873 8.879243 43 H 3.314899 6.033926 7.672038 9.782408 9.039686 41 42 43 41 H 0.000000 42 H 6.513162 0.000000 43 H 6.669741 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469105814 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3172 528. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 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 0.000000180 0.000000102 0.000000221 2 9 -0.000001544 -0.000000445 0.000000701 3 9 -0.000000523 -0.000000186 -0.000000427 4 8 -0.000000565 -0.000000167 -0.000000019 5 1 -0.000000567 -0.000000162 0.000000268 6 7 -0.000001512 -0.000000519 -0.000000715 7 7 -0.000001220 -0.000000415 -0.000000811 8 7 -0.000000969 -0.000000357 -0.000000725 9 7 0.000000524 0.000000128 0.000000058 10 7 0.000002561 0.000000837 0.000000517 11 6 -0.000001539 -0.000000542 -0.000000816 12 6 -0.000001146 -0.000000407 -0.000000603 13 6 -0.000000589 -0.000000225 -0.000000599 14 6 -0.000000527 -0.000000167 -0.000000169 15 6 -0.000000732 -0.000000289 0.000000046 16 6 -0.000001030 -0.000000300 0.000000285 17 6 -0.000001280 -0.000000391 0.000000455 18 6 -0.000001300 -0.000000455 0.000000275 19 6 -0.000000982 -0.000000087 0.000000047 20 6 -0.000000767 -0.000000342 -0.000000128 21 6 -0.000000138 -0.000000054 -0.000000082 22 6 0.000000197 0.000000077 -0.000000011 23 6 0.000000651 0.000000213 0.000000250 24 6 0.000000776 0.000000288 0.000000189 25 6 0.000001167 0.000000376 0.000000269 26 6 0.000001441 0.000000474 0.000000419 27 6 0.000001796 0.000000652 0.000000475 28 6 0.000001883 0.000000623 0.000000413 29 6 0.000001601 0.000000485 0.000000305 30 6 0.000001247 0.000000413 0.000000208 31 6 0.000002289 0.000000701 0.000000357 32 1 -0.000001798 -0.000000619 -0.000000921 33 1 -0.000001005 -0.000000342 -0.000000528 34 1 -0.000001069 -0.000000306 0.000000390 35 1 -0.000001444 -0.000000402 0.000000471 36 1 -0.000000062 -0.000000064 -0.000000234 37 1 0.000000800 0.000000286 0.000000410 38 1 0.000001378 0.000000460 0.000000461 39 1 0.000002017 0.000000665 0.000000560 40 1 0.000001688 0.000000526 0.000000191 41 1 0.000001041 0.000000327 0.000000094 42 1 -0.000000525 -0.000000220 -0.000000798 43 1 -0.000000404 -0.000000169 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000021 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 23 24 25 42 DE= 1.14D-11 DEPred=-3.75D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00073 0.00271 0.00364 0.00513 0.00664 Eigenvalues --- 0.01152 0.01494 0.01541 0.01707 0.01797 Eigenvalues --- 0.01829 0.01853 0.01900 0.02055 0.02074 Eigenvalues --- 0.02078 0.02128 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02184 0.02210 0.02216 0.02253 Eigenvalues --- 0.02344 0.02402 0.02410 0.02462 0.02507 Eigenvalues --- 0.02526 0.03899 0.04811 0.04976 0.05510 Eigenvalues --- 0.05904 0.06284 0.06688 0.07128 0.07404 Eigenvalues --- 0.07710 0.08493 0.09330 0.11363 0.12751 Eigenvalues --- 0.14933 0.15700 0.15793 0.15898 0.15975 Eigenvalues --- 0.15996 0.16007 0.16007 0.16026 0.16086 Eigenvalues --- 0.16175 0.16273 0.18858 0.21580 0.22057 Eigenvalues --- 0.22677 0.23008 0.23216 0.23730 0.23776 Eigenvalues --- 0.23863 0.23944 0.24207 0.24771 0.24986 Eigenvalues --- 0.25075 0.25150 0.25526 0.25864 0.26303 Eigenvalues --- 0.27648 0.28490 0.32180 0.33168 0.34337 Eigenvalues --- 0.34484 0.34815 0.34976 0.35255 0.35330 Eigenvalues --- 0.35368 0.35394 0.35447 0.35539 0.35814 Eigenvalues --- 0.35864 0.35935 0.36331 0.37109 0.39944 Eigenvalues --- 0.40721 0.40814 0.41250 0.41977 0.42503 Eigenvalues --- 0.43181 0.44299 0.45069 0.45758 0.45933 Eigenvalues --- 0.46643 0.46691 0.46849 0.47453 0.48632 Eigenvalues --- 0.49363 0.50992 0.51720 0.52428 0.52476 Eigenvalues --- 0.53597 0.54226 0.54488 0.56267 0.57425 Eigenvalues --- 0.59893 0.65595 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.97968352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34869446D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002492 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 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-0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 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D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09282 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04959 -0.00000 0.00000 -0.00003 -0.00003 0.04955 D81 0.05905 -0.00000 0.00000 -0.00004 -0.00004 0.05902 D82 -3.08173 -0.00000 0.00000 -0.00004 -0.00004 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.430879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357229 7.722668 2 9 0 -0.350058 7.417845 1.469983 3 9 0 2.952522 10.149519 4.814062 4 8 0 2.729997 5.925612 5.047770 5 1 0 1.785376 5.732426 4.980164 6 7 0 5.158023 6.088398 1.631709 7 7 0 4.905981 8.150195 2.525432 8 7 0 4.745919 7.199259 3.470931 9 7 0 1.882808 7.727774 8.746260 10 7 0 -0.105442 9.146821 15.942421 11 6 0 5.151548 7.433790 1.444380 12 6 0 4.894517 5.980130 2.920723 13 6 0 4.414284 7.548994 4.828287 14 6 0 2.914486 7.317069 5.135128 15 6 0 2.014348 8.094508 4.123226 16 6 0 1.193763 7.391083 3.236260 17 6 0 0.433749 8.105497 2.322847 18 6 0 0.417029 9.501031 2.306730 19 6 0 1.256508 10.198834 3.160288 20 6 0 2.045249 9.486300 4.024103 21 6 0 2.562820 7.842212 6.470925 22 6 0 2.206217 7.121748 7.593399 23 6 0 1.769306 5.504716 9.340529 24 6 0 1.643073 6.851369 9.725534 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069852 6.427780 12.128660 27 6 0 0.715857 6.893175 13.384861 28 6 0 0.558395 8.268920 13.596043 29 6 0 0.758905 9.171527 12.542653 30 6 0 1.112147 8.695784 11.291343 31 6 0 0.192349 8.753062 14.890455 32 1 0 5.339366 7.900551 0.486716 33 1 0 4.803785 5.067525 3.491688 34 1 0 1.168458 6.308336 3.198769 35 1 0 -0.298968 9.996173 1.650177 36 1 0 2.576854 8.920258 6.596041 37 1 0 1.618863 4.621665 9.947170 38 1 0 1.191242 5.359516 11.987049 39 1 0 0.562116 6.197523 14.202276 40 1 0 0.636614 10.236030 12.709973 41 1 0 1.268639 9.385525 10.469705 42 1 0 4.668213 8.597181 4.970394 43 1 0 4.999000 6.932075 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060327 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440955 4.571710 0.966541 0.000000 6 N 6.810327 5.668558 5.611088 4.194197 4.765881 7 N 6.490827 5.410754 3.612634 4.005729 4.648602 8 N 5.286666 5.479102 3.704633 2.858766 3.632383 9 N 2.601584 7.617477 4.740393 4.200518 4.263143 10 N 9.340414 14.577402 11.584339 11.709369 11.636338 11 C 7.241334 5.501689 4.854447 4.595969 5.169867 12 C 5.541091 5.628254 4.973921 3.035201 3.737568 13 C 4.252239 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523133 16 C 5.027743 2.346025 3.632033 2.790912 2.478377 17 C 6.311332 1.347070 4.090036 4.177303 3.810472 18 C 7.048739 2.372390 3.624359 5.064263 4.818922 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802961 2.867181 2.393047 2.697774 22 C 1.769256 6.642171 4.177210 2.860999 2.989368 23 C 1.680854 8.372411 6.592655 4.419034 4.366337 24 C 2.560235 8.511615 6.059291 4.890799 4.877584 25 C 3.989376 9.734739 7.067201 6.350158 6.313072 26 C 4.673062 10.798322 8.420162 7.290216 7.217789 27 C 6.051786 11.973962 9.437427 8.631339 8.551616 28 C 6.758064 12.189789 9.294713 9.125784 9.064914 29 C 6.313454 11.265399 8.093179 8.402050 8.370920 30 C 5.006615 10.011507 6.888795 7.019508 7.004692 31 C 8.181813 13.497632 10.540510 10.550478 10.482168 32 H 8.287287 5.793908 5.429622 5.613591 6.125576 33 H 4.976095 6.014432 5.567990 2.730989 3.430517 34 H 4.736628 2.554526 4.532852 2.450243 1.971200 35 H 8.040083 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141005 7.660588 5.190281 5.092412 38 H 4.382216 10.826864 8.803293 7.130345 7.041909 39 H 6.736182 12.823125 10.462833 9.411622 9.314507 40 H 7.149969 11.629834 8.228993 9.037218 9.019537 41 H 4.964070 9.353445 5.950248 6.595752 6.614168 42 H 4.915410 6.231112 2.319006 3.301507 4.064194 43 H 3.896829 6.723816 3.877007 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025433 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947617 4.639423 12.053806 16 C 4.470674 3.855138 3.565064 5.563115 12.892520 17 C 5.183158 4.477041 4.553479 6.595656 13.669962 18 C 5.880370 4.692897 5.039128 6.838165 13.650294 19 C 5.869757 4.233038 4.611934 6.140152 12.897463 20 C 5.192172 3.494993 3.581923 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377533 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896676 23 C 8.440972 7.955051 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280154 9.321204 8.355438 2.435642 5.383634 26 C 11.270062 10.483539 9.437422 3.713692 4.829004 27 C 12.590357 11.707452 10.706124 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161687 10.889724 10.103577 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828921 31 C 14.406690 13.246720 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991494 34 H 4.291932 4.220771 3.696762 5.770595 13.117945 35 H 6.711914 5.591529 6.048864 7.762743 14.318767 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706705 38 H 11.113041 10.540843 9.409817 4.073036 5.627614 39 H 13.384821 12.610741 11.561551 5.818419 3.488854 40 H 12.663882 11.238464 10.557853 4.853387 3.490808 41 H 10.203359 8.824272 8.115053 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978116 43 H 3.976958 3.229450 2.076829 4.559115 11.819212 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344734 3.973151 3.596003 2.563604 1.398168 17 C 4.845671 4.977258 4.736199 3.832049 2.395783 18 C 5.237634 5.729018 5.113389 4.359682 2.798106 19 C 5.075544 5.575837 4.446955 3.866969 2.435109 20 C 4.529554 4.650699 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564260 2.565715 3.609041 23 C 8.803980 7.155898 5.615632 4.720324 5.829865 24 C 9.012554 7.591864 5.670038 4.785938 5.750574 25 C 10.377629 9.017456 6.990921 6.156748 7.027543 26 C 11.481557 9.980709 8.107885 7.287180 8.231466 27 C 12.749224 11.304558 9.344700 8.548201 9.429059 28 C 13.017581 11.747467 9.605193 8.834267 9.585640 29 C 12.061787 10.948509 8.689411 7.934543 8.580376 30 C 10.717839 9.578537 7.347811 6.561117 7.249648 31 C 14.392049 13.155760 10.978240 10.229297 10.940137 32 H 1.081786 3.132140 4.452931 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164424 34 H 4.495501 3.750806 3.837961 2.795648 2.181871 35 H 6.026299 6.686941 6.189007 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627323 7.870597 6.525841 5.665650 6.792302 38 H 11.451397 9.813137 8.150441 7.331467 8.366444 39 H 13.614520 12.086786 10.224351 9.433992 10.358320 40 H 12.455953 11.492251 9.143956 8.431329 8.956366 41 H 10.017123 9.040511 6.715172 5.953573 6.519249 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268539 2.992966 22 C 4.481324 5.646957 6.067212 5.479313 4.284495 23 C 6.414962 7.602344 8.202044 7.777729 6.647823 24 C 6.527163 7.604938 7.972613 7.379526 6.293722 25 C 7.832802 8.820430 9.069036 8.415442 7.410132 26 C 8.945283 9.968617 10.312195 9.730744 8.717213 27 C 10.172041 11.131821 11.384867 10.759254 9.803845 28 C 10.416305 11.275069 11.357231 10.635643 9.762930 29 C 9.485148 10.280398 10.246930 9.451547 8.620874 30 C 8.160470 9.013467 9.047369 8.270069 7.369422 31 C 11.776166 12.586596 12.607938 11.866740 11.047556 32 H 5.000556 5.241989 5.486655 5.394424 5.087131 33 H 4.300746 5.449098 6.348522 6.246865 5.236273 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686611 37 H 7.272325 8.465924 9.144887 8.791921 7.676536 38 H 8.983517 10.075267 10.557468 10.066526 9.009339 39 H 11.048850 12.032360 12.346589 11.765125 10.798655 40 H 9.907340 10.605315 10.431486 9.569855 8.831234 41 H 7.503742 8.288957 8.208091 7.354535 6.493002 42 H 4.066164 5.018161 5.097511 4.181089 2.926763 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842528 10.005954 11.351722 33 H 4.647221 5.271738 6.603646 7.213393 8.658372 34 H 3.873503 4.588176 6.223186 6.566492 7.935153 35 H 6.005746 7.061173 9.142891 8.881031 9.915768 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651580 3.403776 40 H 6.954592 6.192070 5.917894 4.623393 3.405004 41 H 4.477384 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096282 43 H 2.770798 3.486517 5.206128 5.385004 6.700218 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487300 13.738769 13.958790 12.959229 11.629348 33 H 9.507357 10.859052 11.417980 10.729578 9.360933 34 H 8.931234 10.212901 10.598084 9.781297 8.437585 35 H 11.153731 12.180364 12.100504 10.974752 9.830277 36 H 6.252469 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218162 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300318 9.451350 9.560345 8.541176 7.253257 43 H 7.709373 8.960090 9.317249 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984365 5.223681 3.852403 0.000000 35 H 13.307580 6.126669 7.329448 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821470 37 H 6.598443 10.681452 7.212196 6.970556 10.069930 38 H 4.576430 12.486850 9.236172 8.839380 11.426733 39 H 2.672284 14.623235 11.575204 11.020758 13.142542 40 H 2.674148 13.303320 11.360261 10.304011 11.101889 41 H 4.593631 10.882832 8.935049 7.895926 8.978550 42 H 10.884176 4.586840 3.829284 4.541558 6.136278 43 H 10.692103 5.131896 2.758263 4.519573 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326300 4.658966 2.450569 0.000000 40 H 6.547972 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473798 10.384895 8.879229 43 H 3.314898 6.033937 7.672077 9.782440 9.039674 41 42 43 41 H 0.000000 42 H 6.513142 0.000000 43 H 6.669721 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6471222436 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000035 -0.000020 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2094 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2167 1835. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 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 0.000000188 0.000000060 0.000000186 2 9 -0.000001518 -0.000000419 0.000000714 3 9 -0.000000569 -0.000000227 -0.000000478 4 8 -0.000000527 -0.000000201 -0.000000039 5 1 -0.000000583 -0.000000147 0.000000275 6 7 -0.000001515 -0.000000546 -0.000000693 7 7 -0.000001204 -0.000000434 -0.000000855 8 7 -0.000000977 -0.000000398 -0.000000692 9 7 0.000000527 0.000000138 0.000000036 10 7 0.000002568 0.000000834 0.000000506 11 6 -0.000001548 -0.000000471 -0.000000832 12 6 -0.000001128 -0.000000397 -0.000000603 13 6 -0.000000622 -0.000000229 -0.000000587 14 6 -0.000000526 -0.000000114 -0.000000152 15 6 -0.000000735 -0.000000288 0.000000042 16 6 -0.000001056 -0.000000275 0.000000266 17 6 -0.000001303 -0.000000383 0.000000434 18 6 -0.000001273 -0.000000446 0.000000282 19 6 -0.000000992 -0.000000225 0.000000050 20 6 -0.000000724 -0.000000229 -0.000000083 21 6 -0.000000126 -0.000000073 -0.000000165 22 6 0.000000191 0.000000125 0.000000045 23 6 0.000000625 0.000000235 0.000000302 24 6 0.000000749 0.000000255 0.000000263 25 6 0.000001180 0.000000380 0.000000258 26 6 0.000001455 0.000000481 0.000000378 27 6 0.000001815 0.000000626 0.000000467 28 6 0.000001893 0.000000625 0.000000383 29 6 0.000001595 0.000000504 0.000000282 30 6 0.000001252 0.000000375 0.000000191 31 6 0.000002254 0.000000732 0.000000447 32 1 -0.000001791 -0.000000624 -0.000000934 33 1 -0.000001010 -0.000000339 -0.000000523 34 1 -0.000001069 -0.000000314 0.000000394 35 1 -0.000001449 -0.000000404 0.000000476 36 1 -0.000000063 -0.000000045 -0.000000232 37 1 0.000000801 0.000000276 0.000000422 38 1 0.000001402 0.000000453 0.000000454 39 1 0.000002027 0.000000662 0.000000579 40 1 0.000001669 0.000000531 0.000000194 41 1 0.000001025 0.000000331 0.000000081 42 1 -0.000000509 -0.000000213 -0.000000793 43 1 -0.000000398 -0.000000182 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000018 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 23 24 25 43 DE= -2.09D-11 DEPred=-2.43D-12 R= 8.61D+00 Trust test= 8.61D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00066 0.00263 0.00381 0.00516 0.00682 Eigenvalues --- 0.01160 0.01494 0.01541 0.01706 0.01796 Eigenvalues --- 0.01829 0.01855 0.01915 0.02054 0.02075 Eigenvalues --- 0.02078 0.02128 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02185 0.02210 0.02216 0.02252 Eigenvalues --- 0.02345 0.02402 0.02412 0.02466 0.02507 Eigenvalues --- 0.02526 0.03912 0.04819 0.04971 0.05511 Eigenvalues --- 0.05939 0.06303 0.06697 0.07095 0.07418 Eigenvalues --- 0.07726 0.08493 0.09347 0.11322 0.12741 Eigenvalues --- 0.14889 0.15700 0.15816 0.15898 0.15979 Eigenvalues --- 0.15998 0.16007 0.16008 0.16025 0.16087 Eigenvalues --- 0.16181 0.16305 0.18913 0.21598 0.22058 Eigenvalues --- 0.22681 0.23007 0.23203 0.23726 0.23804 Eigenvalues --- 0.23879 0.23955 0.24225 0.24777 0.24994 Eigenvalues --- 0.25083 0.25158 0.25536 0.25862 0.26300 Eigenvalues --- 0.27648 0.28495 0.32203 0.33076 0.34341 Eigenvalues --- 0.34478 0.34842 0.34976 0.35257 0.35332 Eigenvalues --- 0.35369 0.35395 0.35448 0.35538 0.35815 Eigenvalues --- 0.35872 0.35929 0.36370 0.37187 0.39974 Eigenvalues --- 0.40771 0.40773 0.41257 0.41971 0.42505 Eigenvalues --- 0.43178 0.44259 0.45051 0.45762 0.45942 Eigenvalues --- 0.46635 0.46706 0.46863 0.47468 0.48657 Eigenvalues --- 0.49361 0.50997 0.51751 0.52435 0.52543 Eigenvalues --- 0.53675 0.54182 0.54465 0.56235 0.57387 Eigenvalues --- 0.59893 0.65463 1.26936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.93378029D-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= 6.64077288D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005649 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00001 0.00001 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00001 -0.00001 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00002 0.00002 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00002 0.00002 2.23852 D50 -0.89600 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04955 0.00000 0.00000 0.00008 0.00008 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-9.643778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357233 7.722660 2 9 0 -0.350026 7.417884 1.469931 3 9 0 2.952525 10.149523 4.814068 4 8 0 2.729958 5.925617 5.047764 5 1 0 1.785334 5.732442 4.980155 6 7 0 5.158028 6.088370 1.631735 7 7 0 4.905992 8.150171 2.525449 8 7 0 4.745913 7.199240 3.470949 9 7 0 1.882788 7.727778 8.746259 10 7 0 -0.105404 9.146805 15.942441 11 6 0 5.151565 7.433761 1.444402 12 6 0 4.894507 5.980107 2.920747 13 6 0 4.414266 7.548981 4.828300 14 6 0 2.914461 7.317073 5.135125 15 6 0 2.014344 8.094521 4.123213 16 6 0 1.193769 7.391105 3.236231 17 6 0 0.433773 8.105528 2.322810 18 6 0 0.417064 9.501062 2.306695 19 6 0 1.256536 10.198855 3.160269 20 6 0 2.045258 9.486313 4.024093 21 6 0 2.562791 7.842216 6.470921 22 6 0 2.206188 7.121752 7.593395 23 6 0 1.769282 5.504720 9.340525 24 6 0 1.643058 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068374 26 6 0 1.069948 6.427783 12.128684 27 6 0 0.715963 6.893174 13.384889 28 6 0 0.558414 8.268912 13.596055 29 6 0 0.758826 9.171516 12.542644 30 6 0 1.112060 8.695777 11.291330 31 6 0 0.192378 8.753049 14.890472 32 1 0 5.339397 7.900517 0.486739 33 1 0 4.803761 5.067505 3.491714 34 1 0 1.168456 6.308358 3.198738 35 1 0 -0.298918 9.996211 1.650132 36 1 0 2.576829 8.920263 6.596038 37 1 0 1.618833 4.621670 9.947166 38 1 0 1.191413 5.359525 11.987086 39 1 0 0.562300 6.197524 14.202322 40 1 0 0.636468 10.236012 12.709950 41 1 0 1.268477 9.385515 10.469675 42 1 0 4.668205 8.597165 4.970408 43 1 0 4.998968 6.932056 5.514914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060352 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799028 4.440962 4.571709 0.966541 0.000000 6 N 6.810311 5.668549 5.611101 4.194195 4.765885 7 N 6.490815 5.410738 3.612647 4.005726 4.648602 8 N 5.286651 5.479094 3.704644 2.858765 3.632385 9 N 2.601584 7.617508 4.740392 4.200517 4.263145 10 N 9.340411 14.577467 11.584345 11.709368 11.636343 11 C 7.241320 5.501674 4.854462 4.595966 5.169869 12 C 5.541074 5.628250 4.973931 3.035201 3.737573 13 C 4.252225 5.830463 2.983238 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525865 3.617732 2.362308 2.463949 2.523136 16 C 5.027761 2.346025 3.632032 2.790911 2.478383 17 C 6.311352 1.347070 4.090036 4.177302 3.810477 18 C 7.048757 2.372390 3.624360 5.064262 4.818926 19 C 6.719223 3.629337 2.369359 4.898385 4.851851 20 C 5.545523 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802970 2.867179 2.393046 2.697771 22 C 1.769257 6.642193 4.177209 2.860998 2.989369 23 C 1.680854 8.372449 6.592653 4.419032 4.366342 24 C 2.560235 8.511656 6.059290 4.890797 4.877588 25 C 3.989375 9.734788 7.067202 6.350157 6.313077 26 C 4.673060 10.798409 8.420158 7.290214 7.217808 27 C 6.051784 11.974050 9.437425 8.631338 8.551632 28 C 6.758062 12.189848 9.294717 9.125783 9.064919 29 C 6.313453 11.265422 8.093188 8.402049 8.370913 30 C 5.006614 10.011522 6.888803 7.019507 7.004683 31 C 8.181811 13.497695 10.540515 10.550477 10.482173 32 H 8.287275 5.793888 5.429638 5.613587 6.125577 33 H 4.976075 6.014433 5.567999 2.730991 3.430525 34 H 4.736647 2.554527 4.532851 2.450241 1.971209 35 H 8.040104 2.585122 4.539369 6.106368 5.797662 36 H 3.755796 6.091026 2.197191 3.374685 3.660566 37 H 2.414110 9.141046 7.660587 5.190280 5.092419 38 H 4.382212 10.826976 8.803283 7.130341 7.041938 39 H 6.736180 12.823236 10.462828 9.411620 9.314531 40 H 7.149968 11.629834 8.229007 9.037218 9.019522 41 H 4.964070 9.353423 5.950262 6.595752 6.614146 42 H 4.915399 6.231106 2.319012 3.301507 4.064194 43 H 3.896806 6.723812 3.877010 2.525778 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001957 6.929405 6.025424 0.000000 10 N 15.551657 14.356986 13.522810 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516552 12 C 1.320120 2.205804 1.345766 6.786855 14.303552 13 C 3.592297 2.430298 1.440386 4.668056 12.103908 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947617 4.639436 12.053829 16 C 4.470669 3.855126 3.565057 5.563137 12.892559 17 C 5.183155 4.477030 4.553474 6.595683 13.670015 18 C 5.880372 4.692892 5.039128 6.838192 13.650349 19 C 5.869765 4.233040 4.611937 6.140171 12.897504 20 C 5.192180 3.494998 3.581928 5.041596 12.115594 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833581 4.842599 1.341995 8.896677 23 C 8.440953 7.955038 6.795856 2.303915 7.769461 24 C 8.857017 8.010920 6.990604 1.335865 6.853909 25 C 10.280139 9.321195 8.355423 2.435643 5.383633 26 C 11.270028 10.483510 9.437385 3.713690 4.829004 27 C 12.590325 11.707426 10.706091 4.855403 3.506361 28 C 13.002160 11.894278 11.008957 5.056413 2.591694 29 C 12.161690 10.889735 10.103583 4.214286 3.508009 30 C 10.792414 9.567250 8.752306 2.829916 4.828921 31 C 14.406675 13.246713 12.391711 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434044 33 H 2.151091 3.232174 2.132621 6.574145 13.991469 34 H 4.291920 4.220754 3.696750 5.770616 13.117983 35 H 6.711916 5.591523 6.048862 7.762773 14.318835 36 H 6.271086 4.752656 4.175288 2.554831 9.726301 37 H 9.155517 8.850854 7.639625 3.340622 7.706697 38 H 11.112990 10.540796 9.409762 4.073031 5.627615 39 H 13.384778 12.610704 11.561506 5.818418 3.488854 40 H 12.663898 11.238489 10.557873 4.853391 3.490808 41 H 10.203380 8.824303 8.115081 2.468934 5.647627 42 H 4.204845 2.496832 2.051490 4.771942 11.978103 43 H 3.976957 3.229451 2.076829 4.559094 11.819181 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344724 3.973149 3.595999 2.563603 1.398168 17 C 4.845661 4.977257 4.736195 3.832048 2.395783 18 C 5.237632 5.729021 5.113388 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529561 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825153 5.510359 3.564250 2.565714 3.609051 23 C 8.803965 7.155877 5.615614 4.720323 5.829878 24 C 9.012543 7.591847 5.670021 4.785936 5.750589 25 C 10.377619 9.017438 6.990904 6.156747 7.027561 26 C 11.481528 9.980670 8.107845 7.287176 8.231493 27 C 12.749198 11.304521 9.344664 8.548198 9.429087 28 C 13.017573 11.747448 9.605177 8.834268 9.585661 29 C 12.061796 10.948509 8.689416 7.934548 8.580388 30 C 10.717849 9.578540 7.347820 6.561122 7.249657 31 C 14.392042 13.155742 10.978224 10.229298 10.940159 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164429 34 H 4.495485 3.750797 3.837954 2.795646 2.181870 35 H 6.026295 6.686943 6.189005 5.445068 3.883778 36 H 5.947967 5.246324 2.895080 2.195103 2.667040 37 H 9.627307 7.870575 6.525824 5.665649 6.792316 38 H 11.451352 9.813080 8.150381 7.331457 8.366476 39 H 13.614484 12.086738 10.224302 9.433987 10.358353 40 H 12.455975 11.492264 9.143977 8.431337 8.956372 41 H 10.017150 9.040532 6.715204 5.953582 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541319 4.669997 4.969576 4.268544 2.992968 22 C 4.481341 5.646976 6.067229 5.479325 4.284502 23 C 6.414987 7.602375 8.202073 7.777749 6.647834 24 C 6.527190 7.604972 7.972646 7.379549 6.293735 25 C 7.832833 8.820470 9.069076 8.415471 7.410149 26 C 8.945336 9.968687 10.312263 9.730790 8.717238 27 C 10.172094 11.131893 11.384938 10.759303 9.803872 28 C 10.416341 11.275118 11.357281 10.635680 9.762952 29 C 9.485164 10.280418 10.246953 9.451566 8.620888 30 C 8.160481 9.013480 9.047384 8.270083 7.369432 31 C 11.776204 12.586647 12.607991 11.866779 11.047580 32 H 5.000544 5.241977 5.486651 5.394430 5.087138 33 H 4.300749 5.449102 6.348528 6.246873 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849429 4.837394 3.896471 2.686612 37 H 7.272351 8.465957 9.144917 8.791941 7.676547 38 H 8.983584 10.075355 10.557552 10.066581 9.009367 39 H 11.048915 12.032448 12.346675 11.765183 10.798687 40 H 9.907342 10.605317 10.431491 9.569863 8.831243 41 H 7.503730 8.288939 8.208075 7.354528 6.493002 42 H 4.066160 5.018156 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691874 4.221585 32 H 6.597224 7.805641 9.842515 10.005946 11.351714 33 H 4.647219 5.271727 6.603622 7.213372 8.658349 34 H 3.873509 4.588192 6.223213 6.566519 7.935184 35 H 6.005754 7.061193 9.142926 8.881069 9.915816 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202622 4.841460 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651579 3.403775 40 H 6.954601 6.192074 5.917891 4.623392 3.405004 41 H 4.477394 3.778480 4.072636 2.667572 2.149537 42 H 2.693371 3.888242 6.088094 5.900044 7.096266 43 H 2.770793 3.486500 5.206098 5.384975 6.700187 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487275 13.738747 13.958785 12.959240 11.629359 33 H 9.507312 10.859009 11.417955 10.729573 9.360931 34 H 8.931288 10.212955 10.598119 9.781311 8.437594 35 H 11.153812 12.180450 12.100565 10.974779 9.830294 36 H 6.252465 7.325326 7.314266 6.223373 4.923586 37 H 2.884847 4.218157 5.266997 5.308222 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300276 9.451311 9.560330 8.541187 7.253271 43 H 7.709309 8.960030 9.317217 8.507818 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836658 4.164461 0.000000 34 H 11.984402 5.223663 3.852401 0.000000 35 H 13.307646 6.126663 7.329454 4.260472 0.000000 36 H 8.631987 6.781976 5.425846 4.510788 5.821475 37 H 6.598435 10.681438 7.212170 6.970584 10.069967 38 H 4.576431 12.486809 9.236108 8.839450 11.426835 39 H 2.672284 14.623203 11.575149 11.020824 13.142648 40 H 2.674148 13.303345 11.360268 10.304011 11.101894 41 H 4.593631 10.882859 8.935066 7.895912 8.978531 42 H 10.884162 4.586841 3.829284 4.541551 6.136275 43 H 10.692072 5.131896 2.758260 4.519567 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607694 2.210972 0.000000 39 H 8.326295 4.658963 2.450570 0.000000 40 H 6.547986 6.333946 4.960910 4.306049 0.000000 41 H 4.115010 4.805205 4.303146 4.959297 2.478228 42 H 2.668505 7.061964 8.473734 10.384843 8.879259 43 H 3.314898 6.033908 7.671984 9.782362 9.039695 41 42 43 41 H 0.000000 42 H 6.513185 0.000000 43 H 6.669759 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167494 0.0585084 0.0553870 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 2805.6466638006 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000079 0.000045 -0.000026 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0070 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 0.000000208 0.000000072 0.000000158 2 9 -0.000001537 -0.000000428 0.000000727 3 9 -0.000000559 -0.000000213 -0.000000446 4 8 -0.000000575 -0.000000127 -0.000000023 5 1 -0.000000584 -0.000000180 0.000000268 6 7 -0.000001511 -0.000000476 -0.000000705 7 7 -0.000001195 -0.000000413 -0.000000817 8 7 -0.000001006 -0.000000329 -0.000000682 9 7 0.000000531 0.000000192 0.000000056 10 7 0.000002558 0.000000835 0.000000505 11 6 -0.000001549 -0.000000589 -0.000000835 12 6 -0.000001139 -0.000000415 -0.000000658 13 6 -0.000000586 -0.000000217 -0.000000636 14 6 -0.000000439 -0.000000258 -0.000000180 15 6 -0.000000813 -0.000000161 -0.000000030 16 6 -0.000001016 -0.000000334 0.000000314 17 6 -0.000001255 -0.000000368 0.000000444 18 6 -0.000001240 -0.000000305 0.000000368 19 6 -0.000001019 -0.000000385 -0.000000007 20 6 -0.000000764 -0.000000253 -0.000000134 21 6 -0.000000113 0.000000025 -0.000000178 22 6 0.000000138 -0.000000001 0.000000049 23 6 0.000000677 0.000000199 0.000000284 24 6 0.000000822 0.000000254 0.000000219 25 6 0.000001128 0.000000393 0.000000265 26 6 0.000001424 0.000000471 0.000000458 27 6 0.000001782 0.000000588 0.000000466 28 6 0.000001880 0.000000627 0.000000431 29 6 0.000001634 0.000000501 0.000000262 30 6 0.000001243 0.000000432 0.000000212 31 6 0.000002287 0.000000709 0.000000399 32 1 -0.000001804 -0.000000619 -0.000000905 33 1 -0.000001008 -0.000000353 -0.000000522 34 1 -0.000001067 -0.000000303 0.000000383 35 1 -0.000001418 -0.000000416 0.000000491 36 1 -0.000000059 -0.000000027 -0.000000229 37 1 0.000000778 0.000000259 0.000000396 38 1 0.000001354 0.000000476 0.000000497 39 1 0.000002016 0.000000668 0.000000560 40 1 0.000001689 0.000000537 0.000000193 41 1 0.000001045 0.000000327 0.000000103 42 1 -0.000000539 -0.000000218 -0.000000792 43 1 -0.000000397 -0.000000175 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000027 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 23 24 25 44 DE= -1.18D-11 DEPred=-9.64D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00080 0.00275 0.00349 0.00513 0.00670 Eigenvalues --- 0.01156 0.01490 0.01541 0.01706 0.01797 Eigenvalues --- 0.01828 0.01845 0.01907 0.02057 0.02075 Eigenvalues --- 0.02078 0.02130 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02185 0.02210 0.02216 0.02254 Eigenvalues --- 0.02350 0.02403 0.02420 0.02464 0.02508 Eigenvalues --- 0.02525 0.03903 0.04817 0.04977 0.05511 Eigenvalues --- 0.05908 0.06299 0.06695 0.07114 0.07413 Eigenvalues --- 0.07727 0.08493 0.09322 0.11317 0.12749 Eigenvalues --- 0.14931 0.15692 0.15794 0.15901 0.15971 Eigenvalues --- 0.15997 0.16004 0.16008 0.16027 0.16089 Eigenvalues --- 0.16173 0.16267 0.18839 0.21566 0.22057 Eigenvalues --- 0.22678 0.23010 0.23208 0.23714 0.23762 Eigenvalues --- 0.23873 0.23954 0.24210 0.24760 0.24989 Eigenvalues --- 0.25084 0.25160 0.25575 0.25863 0.26283 Eigenvalues --- 0.27651 0.28502 0.32181 0.33170 0.34330 Eigenvalues --- 0.34476 0.34822 0.34979 0.35253 0.35332 Eigenvalues --- 0.35368 0.35396 0.35448 0.35538 0.35816 Eigenvalues --- 0.35867 0.35942 0.36291 0.37029 0.39948 Eigenvalues --- 0.40751 0.40780 0.41255 0.41983 0.42506 Eigenvalues --- 0.43161 0.44182 0.44970 0.45724 0.45930 Eigenvalues --- 0.46640 0.46713 0.46860 0.47483 0.48649 Eigenvalues --- 0.49352 0.51004 0.51738 0.52442 0.52521 Eigenvalues --- 0.53599 0.54116 0.54467 0.56213 0.57396 Eigenvalues --- 0.59896 0.65641 1.26898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.41719118D-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: 0.41227 0.58773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003406 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 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2.08501 0.00000 -0.00000 0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 -0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 -0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 0.00000 2.19032 A48 2.12353 -0.00000 -0.00000 0.00000 -0.00000 2.12353 A49 1.95042 0.00000 -0.00000 -0.00000 -0.00000 1.95042 A50 2.09878 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 -0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 -0.00000 0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 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0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08077 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10056 -0.00000 -0.00001 -0.00000 -0.00001 0.10055 D46 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 -0.00001 -0.00000 -0.00001 -1.94695 D48 1.20174 -0.00000 -0.00001 -0.00000 -0.00001 1.20173 D49 2.23852 -0.00000 -0.00001 -0.00000 -0.00001 2.23851 D50 -0.89599 -0.00000 -0.00001 -0.00000 -0.00001 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00001 0.08274 D72 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 -0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 -0.00000 0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09277 -0.00000 -0.00005 0.00000 -0.00005 -3.09282 D80 0.04963 -0.00000 -0.00004 0.00000 -0.00004 0.04958 D81 0.05910 -0.00000 -0.00005 0.00000 -0.00005 0.05905 D82 -3.08169 -0.00000 -0.00005 0.00000 -0.00005 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 -0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.238579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357230 7.722665 2 9 0 -0.350047 7.417861 1.469966 3 9 0 2.952525 10.149520 4.814065 4 8 0 2.729983 5.925613 5.047768 5 1 0 1.785360 5.732432 4.980161 6 7 0 5.158024 6.088387 1.631717 7 7 0 4.905985 8.150186 2.525438 8 7 0 4.745917 7.199251 3.470937 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105430 9.146816 15.942427 11 6 0 5.151554 7.433778 1.444387 12 6 0 4.894513 5.980120 2.920731 13 6 0 4.414278 7.548988 4.828291 14 6 0 2.914478 7.317070 5.135127 15 6 0 2.014347 8.094513 4.123222 16 6 0 1.193765 7.391092 3.236250 17 6 0 0.433758 8.105510 2.322835 18 6 0 0.417042 9.501044 2.306719 19 6 0 1.256520 10.198842 3.160283 20 6 0 2.045254 9.486305 4.024100 21 6 0 2.562811 7.842213 6.470923 22 6 0 2.206207 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069891 6.427781 12.128670 27 6 0 0.715899 6.893175 13.384872 28 6 0 0.558401 8.268917 13.596047 29 6 0 0.758871 9.171523 12.542648 30 6 0 1.112111 8.695781 11.291337 31 6 0 0.192358 8.753057 14.890461 32 1 0 5.339376 7.900538 0.486724 33 1 0 4.803776 5.067517 3.491697 34 1 0 1.168457 6.308345 3.198758 35 1 0 -0.298949 9.996189 1.650163 36 1 0 2.576846 8.920259 6.596040 37 1 0 1.618851 4.621667 9.947168 38 1 0 1.191312 5.359520 11.987064 39 1 0 0.562190 6.197524 14.202294 40 1 0 0.636552 10.236023 12.709962 41 1 0 1.268572 9.385521 10.469692 42 1 0 4.668212 8.597173 4.970399 43 1 0 4.998989 6.932066 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810322 5.668555 5.611093 4.194196 4.765883 7 N 6.490823 5.410748 3.612638 4.005728 4.648602 8 N 5.286660 5.479099 3.704637 2.858765 3.632384 9 N 2.601584 7.617487 4.740392 4.200518 4.263143 10 N 9.340413 14.577423 11.584341 11.709369 11.636339 11 C 7.241329 5.501684 4.854452 4.595968 5.169868 12 C 5.541086 5.628253 4.973924 3.035201 3.737571 13 C 4.252234 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697773 22 C 1.769256 6.642179 4.177210 2.860999 2.989368 23 C 1.680854 8.372424 6.592654 4.419034 4.366338 24 C 2.560235 8.511629 6.059291 4.890798 4.877585 25 C 3.989375 9.734756 7.067201 6.350158 6.313073 26 C 4.673061 10.798354 8.420160 7.290216 7.217796 27 C 6.051785 11.973994 9.437426 8.631339 8.551622 28 C 6.758063 12.189808 9.294714 9.125783 9.064915 29 C 6.313454 11.265404 8.093182 8.402050 8.370916 30 C 5.006614 10.011509 6.888798 7.019508 7.004687 31 C 8.181812 13.497653 10.540512 10.550478 10.482169 32 H 8.287283 5.793900 5.429627 5.613589 6.125576 33 H 4.976089 6.014434 5.567993 2.730990 3.430521 34 H 4.736635 2.554526 4.532852 2.450242 1.971203 35 H 8.040090 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141019 7.660588 5.190281 5.092415 38 H 4.382215 10.826907 8.803289 7.130344 7.041921 39 H 6.736182 12.823166 10.462831 9.411622 9.314516 40 H 7.149969 11.629830 8.228998 9.037218 9.019530 41 H 4.964070 9.353432 5.950253 6.595752 6.614158 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896821 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103918 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639427 12.053814 16 C 4.470673 3.855133 3.565062 5.563123 12.892533 17 C 5.183157 4.477037 4.553478 6.595665 13.669980 18 C 5.880371 4.692895 5.039129 6.838174 13.650312 19 C 5.869761 4.233039 4.611935 6.140158 12.897476 20 C 5.192175 3.494995 3.581925 5.041588 12.115578 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440965 7.955047 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853910 25 C 10.280149 9.321201 8.355433 2.435643 5.383633 26 C 11.270050 10.483528 9.437408 3.713691 4.829004 27 C 12.590345 11.707442 10.706112 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567243 8.752303 2.829914 4.828921 31 C 14.406685 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574154 13.991486 34 H 4.291928 4.220765 3.696758 5.770602 13.117958 35 H 6.711916 5.591527 6.048864 7.762753 14.318789 36 H 6.271083 4.752653 4.175286 2.554831 9.726298 37 H 9.155530 8.850863 7.639637 3.340623 7.706702 38 H 11.113022 10.540825 9.409796 4.073034 5.627615 39 H 13.384805 12.610727 11.561534 5.818419 3.488854 40 H 12.663889 11.238474 10.557862 4.853388 3.490808 41 H 10.203368 8.824285 8.115065 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978112 43 H 3.976958 3.229451 2.076829 4.559108 11.819202 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973151 3.596002 2.563604 1.398168 17 C 4.845667 4.977258 4.736198 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825156 5.510365 3.564256 2.565715 3.609044 23 C 8.803975 7.155891 5.615625 4.720324 5.829869 24 C 9.012550 7.591859 5.670032 4.785937 5.750579 25 C 10.377626 9.017450 6.990915 6.156748 7.027549 26 C 11.481546 9.980695 8.107870 7.287179 8.231476 27 C 12.749214 11.304544 9.344687 8.548200 9.429069 28 C 13.017578 11.747461 9.605188 8.834267 9.585647 29 C 12.061791 10.948510 8.689414 7.934545 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229297 10.940145 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495495 3.750804 3.837959 2.795647 2.181871 35 H 6.026298 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870589 6.525835 5.665650 6.792307 38 H 11.451380 9.813116 8.150418 7.331463 8.366457 39 H 13.614506 12.086768 10.224333 9.433990 10.358332 40 H 12.455962 11.492257 9.143965 8.431332 8.956366 41 H 10.017134 9.040521 6.715186 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268540 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414971 7.602355 8.202054 7.777736 6.647826 24 C 6.527172 7.604949 7.972624 7.379533 6.293726 25 C 7.832812 8.820443 9.069049 8.415452 7.410138 26 C 8.945303 9.968643 10.312220 9.730760 8.717222 27 C 10.172060 11.131847 11.384892 10.759272 9.803854 28 C 10.416317 11.275086 11.357247 10.635655 9.762937 29 C 9.485152 10.280402 10.246935 9.451551 8.620878 30 C 8.160472 9.013468 9.047372 8.270072 7.369424 31 C 11.776179 12.586613 12.607955 11.866752 11.047564 32 H 5.000552 5.241985 5.486654 5.394426 5.087133 33 H 4.300748 5.449101 6.348526 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896468 2.686610 37 H 7.272334 8.465936 9.144897 8.791927 7.676540 38 H 8.983543 10.075301 10.557500 10.066547 9.009349 39 H 11.048874 12.032392 12.346621 11.765146 10.798667 40 H 9.907338 10.605311 10.431484 9.569855 8.831235 41 H 7.503734 8.288946 8.208080 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842523 10.005951 11.351719 33 H 4.647220 5.271735 6.603638 7.213386 8.658364 34 H 3.873505 4.588182 6.223196 6.566501 7.935163 35 H 6.005748 7.061179 9.142903 8.881044 9.915784 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202627 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917892 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770796 3.486512 5.206118 5.384994 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487290 13.738760 13.958789 12.959233 11.629352 33 H 9.507340 10.859037 11.417972 10.729578 9.360934 34 H 8.931255 10.212921 10.598096 9.781300 8.437586 35 H 11.153760 12.180394 12.100524 10.974757 9.830279 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218160 5.267002 5.308227 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300302 9.451335 9.560340 8.541181 7.253263 43 H 7.709349 8.960068 9.317238 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984378 5.223674 3.852404 0.000000 35 H 13.307601 6.126667 7.329452 4.260472 0.000000 36 H 8.631984 6.781972 5.425845 4.510786 5.821471 37 H 6.598440 10.681447 7.212187 6.970566 10.069943 38 H 4.576430 12.486835 9.236148 8.839407 11.426772 39 H 2.672284 14.623223 11.575184 11.020783 13.142581 40 H 2.674148 13.303330 11.360265 10.304008 11.101885 41 H 4.593631 10.882843 8.935057 7.895918 8.978538 42 H 10.884171 4.586840 3.829284 4.541556 6.136277 43 H 10.692093 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547978 6.333951 4.960909 4.306049 0.000000 41 H 4.115000 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473773 10.384875 8.879242 43 H 3.314899 6.033927 7.672041 9.782411 9.039685 41 42 43 41 H 0.000000 42 H 6.513161 0.000000 43 H 6.669739 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469678132 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000047 -0.000027 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 231. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0070 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 0.000000184 0.000000058 0.000000188 2 9 -0.000001528 -0.000000426 0.000000724 3 9 -0.000000553 -0.000000204 -0.000000451 4 8 -0.000000555 -0.000000177 -0.000000015 5 1 -0.000000573 -0.000000159 0.000000270 6 7 -0.000001511 -0.000000543 -0.000000693 7 7 -0.000001224 -0.000000418 -0.000000828 8 7 -0.000000969 -0.000000365 -0.000000694 9 7 0.000000516 0.000000145 0.000000083 10 7 0.000002567 0.000000831 0.000000503 11 6 -0.000001535 -0.000000516 -0.000000812 12 6 -0.000001150 -0.000000402 -0.000000639 13 6 -0.000000583 -0.000000218 -0.000000619 14 6 -0.000000512 -0.000000180 -0.000000181 15 6 -0.000000777 -0.000000234 -0.000000017 16 6 -0.000001036 -0.000000295 0.000000288 17 6 -0.000001280 -0.000000370 0.000000444 18 6 -0.000001271 -0.000000405 0.000000309 19 6 -0.000001000 -0.000000263 0.000000030 20 6 -0.000000749 -0.000000270 -0.000000112 21 6 -0.000000119 -0.000000051 -0.000000115 22 6 0.000000189 0.000000082 0.000000019 23 6 0.000000638 0.000000232 0.000000300 24 6 0.000000775 0.000000266 0.000000195 25 6 0.000001168 0.000000363 0.000000271 26 6 0.000001453 0.000000483 0.000000398 27 6 0.000001817 0.000000572 0.000000457 28 6 0.000001891 0.000000624 0.000000382 29 6 0.000001604 0.000000525 0.000000244 30 6 0.000001241 0.000000402 0.000000200 31 6 0.000002256 0.000000742 0.000000472 32 1 -0.000001796 -0.000000620 -0.000000922 33 1 -0.000001006 -0.000000342 -0.000000525 34 1 -0.000001064 -0.000000308 0.000000391 35 1 -0.000001428 -0.000000408 0.000000478 36 1 -0.000000064 -0.000000037 -0.000000233 37 1 0.000000801 0.000000281 0.000000407 38 1 0.000001388 0.000000466 0.000000472 39 1 0.000002026 0.000000666 0.000000577 40 1 0.000001673 0.000000535 0.000000196 41 1 0.000001027 0.000000328 0.000000094 42 1 -0.000000526 -0.000000216 -0.000000793 43 1 -0.000000405 -0.000000173 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 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 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 23 24 25 45 DE= 1.59D-11 DEPred=-1.24D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00261 0.00377 0.00518 0.00689 Eigenvalues --- 0.01162 0.01492 0.01542 0.01706 0.01797 Eigenvalues --- 0.01831 0.01849 0.01918 0.02055 0.02075 Eigenvalues --- 0.02078 0.02129 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02185 0.02210 0.02216 0.02253 Eigenvalues --- 0.02350 0.02404 0.02419 0.02469 0.02508 Eigenvalues --- 0.02525 0.03915 0.04823 0.04975 0.05511 Eigenvalues --- 0.05942 0.06319 0.06705 0.07101 0.07420 Eigenvalues --- 0.07740 0.08493 0.09345 0.11324 0.12741 Eigenvalues --- 0.14901 0.15695 0.15819 0.15902 0.15977 Eigenvalues --- 0.15999 0.16005 0.16009 0.16027 0.16090 Eigenvalues --- 0.16180 0.16308 0.18917 0.21583 0.22058 Eigenvalues --- 0.22685 0.23007 0.23201 0.23732 0.23801 Eigenvalues --- 0.23882 0.23962 0.24230 0.24782 0.24994 Eigenvalues --- 0.25090 0.25167 0.25587 0.25863 0.26301 Eigenvalues --- 0.27650 0.28505 0.32194 0.33160 0.34339 Eigenvalues --- 0.34481 0.34841 0.34979 0.35255 0.35333 Eigenvalues --- 0.35368 0.35394 0.35448 0.35539 0.35816 Eigenvalues --- 0.35874 0.35943 0.36360 0.37183 0.40004 Eigenvalues --- 0.40777 0.40807 0.41257 0.41983 0.42507 Eigenvalues --- 0.43166 0.44193 0.44986 0.45737 0.45944 Eigenvalues --- 0.46640 0.46718 0.46871 0.47482 0.48692 Eigenvalues --- 0.49371 0.51051 0.51771 0.52444 0.52544 Eigenvalues --- 0.53651 0.54097 0.54460 0.56195 0.57373 Eigenvalues --- 0.59904 0.65622 1.26893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.95776820D-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: 0.66095 0.33905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 -0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 0.00000 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3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 0.00000 -0.00000 0.00000 -0.00000 -2.86445 D6 -0.76027 -0.00000 -0.00000 0.00000 -0.00000 -0.76027 D7 1.31328 0.00000 -0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 -0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 -0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 -0.00000 0.00000 -0.00000 -0.00466 D13 -3.10796 -0.00000 -0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 -0.00000 0.00000 -3.13259 D16 0.00643 0.00000 0.00000 -0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 -0.00000 0.00000 -3.13657 D18 3.10575 0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78167 0.00000 -0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 -0.00000 0.00000 0.00000 -0.33354 D22 -2.41289 0.00000 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D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.506299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357231 7.722664 2 9 0 -0.350041 7.417869 1.469956 3 9 0 2.952526 10.149521 4.814066 4 8 0 2.729975 5.925614 5.047767 5 1 0 1.785352 5.732435 4.980159 6 7 0 5.158024 6.088382 1.631722 7 7 0 4.905988 8.150181 2.525441 8 7 0 4.745915 7.199247 3.470940 9 7 0 1.882797 7.727776 8.746260 10 7 0 -0.105423 9.146813 15.942431 11 6 0 5.151557 7.433773 1.444391 12 6 0 4.894510 5.980116 2.920735 13 6 0 4.414274 7.548985 4.828294 14 6 0 2.914473 7.317071 5.135127 15 6 0 2.014347 8.094516 4.123219 16 6 0 1.193766 7.391097 3.236245 17 6 0 0.433763 8.105516 2.322827 18 6 0 0.417050 9.501050 2.306712 19 6 0 1.256526 10.198847 3.160279 20 6 0 2.045256 9.486308 4.024098 21 6 0 2.562805 7.842214 6.470923 22 6 0 2.206202 7.121750 7.593397 23 6 0 1.769292 5.504718 9.340527 24 6 0 1.643065 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069910 6.427782 12.128675 27 6 0 0.715920 6.893175 13.384878 28 6 0 0.558404 8.268916 13.596049 29 6 0 0.758855 9.171521 12.542646 30 6 0 1.112093 8.695779 11.291334 31 6 0 0.192364 8.753055 14.890464 32 1 0 5.339382 7.900532 0.486728 33 1 0 4.803769 5.067513 3.491700 34 1 0 1.168456 6.308349 3.198752 35 1 0 -0.298938 9.996196 1.650153 36 1 0 2.576842 8.920260 6.596040 37 1 0 1.618846 4.621667 9.947168 38 1 0 1.191346 5.359522 11.987072 39 1 0 0.562226 6.197525 14.202304 40 1 0 0.636523 10.236020 12.709957 41 1 0 1.268540 9.385519 10.469686 42 1 0 4.668210 8.597170 4.970402 43 1 0 4.998983 6.932062 5.514904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060341 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810319 5.668552 5.611095 4.194196 4.765884 7 N 6.490821 5.410745 3.612641 4.005728 4.648602 8 N 5.286658 5.479097 3.704639 2.858765 3.632384 9 N 2.601584 7.617494 4.740392 4.200517 4.263144 10 N 9.340413 14.577436 11.584342 11.709369 11.636340 11 C 7.241327 5.501680 4.854455 4.595968 5.169869 12 C 5.541082 5.628251 4.973926 3.035201 3.737571 13 C 4.252231 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362308 2.463949 2.523135 16 C 5.027753 2.346025 3.632033 2.790912 2.478381 17 C 6.311343 1.347070 4.090036 4.177303 3.810475 18 C 7.048749 2.372390 3.624359 5.064262 4.818925 19 C 6.719218 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802966 2.867180 2.393046 2.697772 22 C 1.769256 6.642183 4.177209 2.860998 2.989368 23 C 1.680854 8.372432 6.592654 4.419033 4.366339 24 C 2.560235 8.511637 6.059290 4.890798 4.877586 25 C 3.989375 9.734765 7.067201 6.350157 6.313074 26 C 4.673061 10.798372 8.420159 7.290216 7.217800 27 C 6.051785 11.974011 9.437426 8.631339 8.551625 28 C 6.758063 12.189820 9.294715 9.125783 9.064916 29 C 6.313454 11.265408 8.093184 8.402049 8.370915 30 C 5.006614 10.011512 6.888799 7.019508 7.004685 31 C 8.181812 13.497665 10.540512 10.550478 10.482170 32 H 8.287281 5.793896 5.429630 5.613589 6.125577 33 H 4.976085 6.014432 5.567994 2.730990 3.430521 34 H 4.736639 2.554526 4.532851 2.450241 1.971205 35 H 8.040095 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197192 3.374686 3.660568 37 H 2.414109 9.141027 7.660587 5.190281 5.092416 38 H 4.382215 10.826930 8.803287 7.130344 7.041927 39 H 6.736181 12.823188 10.462830 9.411622 9.314521 40 H 7.149969 11.629829 8.229000 9.037217 9.019527 41 H 4.964070 9.353427 5.950256 6.595752 6.614153 42 H 4.915404 6.231109 2.319009 3.301507 4.064194 43 H 3.896816 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929408 6.025428 0.000000 10 N 15.551665 14.356989 13.522817 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786860 14.303561 13 C 3.592297 2.430298 1.440386 4.668062 12.103915 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639430 12.053818 16 C 4.470671 3.855131 3.565060 5.563127 12.892541 17 C 5.183155 4.477035 4.553476 6.595671 13.669990 18 C 5.880370 4.692894 5.039127 6.838179 13.650322 19 C 5.869761 4.233039 4.611935 6.140162 12.897484 20 C 5.192176 3.494995 3.581926 5.041591 12.115582 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842603 1.341995 8.896677 23 C 8.440962 7.955044 6.795864 2.303915 7.769463 24 C 8.857025 8.010924 6.990611 1.335865 6.853909 25 C 10.280146 9.321199 8.355430 2.435643 5.383633 26 C 11.270044 10.483523 9.437401 3.713691 4.829004 27 C 12.590340 11.707437 10.706106 4.855403 3.506361 28 C 13.002168 11.894282 11.008964 5.056413 2.591694 29 C 12.161690 10.889731 10.103582 4.214284 3.508009 30 C 10.792413 9.567246 8.752304 2.829915 4.828921 31 C 14.406683 13.246716 12.391718 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574152 13.991482 34 H 4.291925 4.220762 3.696755 5.770606 13.117965 35 H 6.711914 5.591525 6.048863 7.762759 14.318802 36 H 6.271084 4.752654 4.175286 2.554831 9.726299 37 H 9.155527 8.850861 7.639634 3.340623 7.706700 38 H 11.113013 10.540816 9.409785 4.073033 5.627615 39 H 13.384797 12.610720 11.561526 5.818419 3.488854 40 H 12.663892 11.238479 10.557866 4.853389 3.490808 41 H 10.203372 8.824291 8.115070 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978109 43 H 3.976958 3.229451 2.076829 4.559104 11.819196 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344729 3.973149 3.596001 2.563604 1.398168 17 C 4.845665 4.977256 4.736197 3.832048 2.395783 18 C 5.237632 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866968 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510363 3.564255 2.565715 3.609046 23 C 8.803972 7.155887 5.615622 4.720323 5.829872 24 C 9.012549 7.591855 5.670029 4.785937 5.750582 25 C 10.377624 9.017447 6.990912 6.156747 7.027552 26 C 11.481541 9.980688 8.107862 7.287178 8.231481 27 C 12.749209 11.304538 9.344680 8.548199 9.429075 28 C 13.017577 11.747458 9.605185 8.834267 9.585651 29 C 12.061793 10.948510 8.689415 7.934545 8.580381 30 C 10.717845 9.578540 7.347818 6.561120 7.249652 31 C 14.392045 13.155751 10.978232 10.229298 10.940149 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495492 3.750801 3.837957 2.795647 2.181871 35 H 6.026296 6.686941 6.189006 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627315 7.870585 6.525832 5.665650 6.792310 38 H 11.451372 9.813105 8.150407 7.331461 8.366463 39 H 13.614500 12.086759 10.224323 9.433989 10.358339 40 H 12.455966 11.492260 9.143970 8.431333 8.956367 41 H 10.017139 9.040525 6.715192 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669994 4.969573 4.268541 2.992967 22 C 4.481333 5.646967 6.067221 5.479320 4.284499 23 C 6.414976 7.602361 8.202060 7.777740 6.647829 24 C 6.527178 7.604956 7.972631 7.379538 6.293729 25 C 7.832818 8.820451 9.069057 8.415458 7.410141 26 C 8.945313 9.968657 10.312234 9.730770 8.717227 27 C 10.172070 11.131861 11.384906 10.759281 9.803859 28 C 10.416324 11.275095 11.357257 10.635662 9.762941 29 C 9.485155 10.280406 10.246939 9.451555 8.620880 30 C 8.160474 9.013471 9.047374 8.270074 7.369426 31 C 11.776186 12.586622 12.607966 11.866760 11.047568 32 H 5.000549 5.241982 5.486652 5.394426 5.087134 33 H 4.300747 5.449099 6.348525 6.246869 5.236277 34 H 1.083692 2.129983 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849427 4.837391 3.896469 2.686611 37 H 7.272339 8.465943 9.144903 8.791932 7.676542 38 H 8.983556 10.075319 10.557517 10.066558 9.009355 39 H 11.048887 12.032410 12.346638 11.765158 10.798673 40 H 9.907337 10.605311 10.431484 9.569856 8.831237 41 H 7.503731 8.288942 8.208077 7.354528 6.493000 42 H 4.066162 5.018158 5.097510 4.181088 2.926763 43 H 4.458999 5.692765 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842521 10.005950 11.351718 33 H 4.647220 5.271733 6.603633 7.213382 8.658360 34 H 3.873506 4.588185 6.223201 6.566507 7.935169 35 H 6.005750 7.061183 9.142910 8.881052 9.915794 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888246 6.088101 5.900051 7.096274 43 H 2.770796 3.486509 5.206112 5.384988 6.700202 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487286 13.738756 13.958788 12.959236 11.629355 33 H 9.507332 10.859029 11.417967 10.729577 9.360934 34 H 8.931265 10.212931 10.598103 9.781302 8.437587 35 H 11.153777 12.180412 12.100536 10.974762 9.830283 36 H 6.252467 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267001 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300294 9.451328 9.560337 8.541183 7.253266 43 H 7.709337 8.960057 9.317233 8.507821 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836670 4.164461 0.000000 34 H 11.984384 5.223671 3.852401 0.000000 35 H 13.307614 6.126665 7.329451 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821473 37 H 6.598439 10.681445 7.212182 6.970571 10.069950 38 H 4.576431 12.486827 9.236137 8.839422 11.426793 39 H 2.672284 14.623217 11.575174 11.020796 13.142602 40 H 2.674148 13.303335 11.360267 10.304008 11.101885 41 H 4.593631 10.882848 8.935061 7.895915 8.978534 42 H 10.884169 4.586840 3.829284 4.541554 6.136276 43 H 10.692087 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210972 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547980 6.333949 4.960909 4.306049 0.000000 41 H 4.115003 4.805207 4.303146 4.959296 2.478228 42 H 2.668503 7.061972 8.473760 10.384865 8.879248 43 H 3.314899 6.033922 7.672023 9.782396 9.039689 41 42 43 41 H 0.000000 42 H 6.513169 0.000000 43 H 6.669746 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6468952973 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3485 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 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 0.000000171 0.000000071 0.000000252 2 9 -0.000001530 -0.000000431 0.000000718 3 9 -0.000000517 -0.000000171 -0.000000423 4 8 -0.000000545 -0.000000168 -0.000000013 5 1 -0.000000589 -0.000000170 0.000000266 6 7 -0.000001511 -0.000000501 -0.000000739 7 7 -0.000001225 -0.000000464 -0.000000794 8 7 -0.000000976 -0.000000331 -0.000000685 9 7 0.000000516 0.000000111 0.000000077 10 7 0.000002573 0.000000818 0.000000465 11 6 -0.000001532 -0.000000552 -0.000000833 12 6 -0.000001149 -0.000000369 -0.000000609 13 6 -0.000000575 -0.000000234 -0.000000646 14 6 -0.000000504 -0.000000136 -0.000000189 15 6 -0.000000746 -0.000000336 0.000000033 16 6 -0.000001034 -0.000000294 0.000000286 17 6 -0.000001287 -0.000000399 0.000000441 18 6 -0.000001312 -0.000000482 0.000000271 19 6 -0.000001019 -0.000000025 0.000000006 20 6 -0.000000739 -0.000000364 -0.000000097 21 6 -0.000000135 -0.000000063 -0.000000101 22 6 0.000000181 0.000000075 0.000000051 23 6 0.000000652 0.000000231 0.000000240 24 6 0.000000782 0.000000284 0.000000155 25 6 0.000001169 0.000000377 0.000000269 26 6 0.000001446 0.000000487 0.000000385 27 6 0.000001807 0.000000527 0.000000449 28 6 0.000001902 0.000000582 0.000000350 29 6 0.000001630 0.000000558 0.000000196 30 6 0.000001263 0.000000383 0.000000178 31 6 0.000002224 0.000000790 0.000000599 32 1 -0.000001798 -0.000000621 -0.000000918 33 1 -0.000001006 -0.000000360 -0.000000517 34 1 -0.000001066 -0.000000297 0.000000391 35 1 -0.000001431 -0.000000401 0.000000482 36 1 -0.000000062 -0.000000044 -0.000000235 37 1 0.000000805 0.000000299 0.000000398 38 1 0.000001373 0.000000465 0.000000470 39 1 0.000002009 0.000000668 0.000000579 40 1 0.000001681 0.000000551 0.000000211 41 1 0.000001038 0.000000324 0.000000110 42 1 -0.000000527 -0.000000219 -0.000000790 43 1 -0.000000405 -0.000000172 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000026 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 23 24 25 46 DE= -3.18D-12 DEPred=-2.51D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00274 0.00350 0.00513 0.00668 Eigenvalues --- 0.01152 0.01490 0.01541 0.01707 0.01797 Eigenvalues --- 0.01831 0.01840 0.01908 0.02058 0.02075 Eigenvalues --- 0.02079 0.02131 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02216 0.02256 Eigenvalues --- 0.02353 0.02405 0.02423 0.02466 0.02508 Eigenvalues --- 0.02524 0.03905 0.04819 0.04979 0.05510 Eigenvalues --- 0.05897 0.06302 0.06702 0.07123 0.07420 Eigenvalues --- 0.07749 0.08493 0.09324 0.11366 0.12749 Eigenvalues --- 0.14941 0.15686 0.15794 0.15902 0.15969 Eigenvalues --- 0.15997 0.16005 0.16009 0.16029 0.16091 Eigenvalues --- 0.16177 0.16277 0.18832 0.21553 0.22058 Eigenvalues --- 0.22681 0.23009 0.23212 0.23711 0.23773 Eigenvalues --- 0.23872 0.23958 0.24221 0.24753 0.24987 Eigenvalues --- 0.25091 0.25167 0.25605 0.25864 0.26292 Eigenvalues --- 0.27647 0.28506 0.32195 0.33218 0.34325 Eigenvalues --- 0.34501 0.34816 0.34979 0.35253 0.35333 Eigenvalues --- 0.35368 0.35395 0.35448 0.35538 0.35813 Eigenvalues --- 0.35870 0.35948 0.36312 0.37028 0.39983 Eigenvalues --- 0.40754 0.40827 0.41263 0.41994 0.42509 Eigenvalues --- 0.43148 0.44148 0.44872 0.45699 0.45934 Eigenvalues --- 0.46643 0.46724 0.46866 0.47483 0.48687 Eigenvalues --- 0.49399 0.51028 0.51764 0.52452 0.52514 Eigenvalues --- 0.53626 0.54049 0.54468 0.56185 0.57376 Eigenvalues --- 0.59908 0.65726 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.09157326D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.61857011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08075 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 -0.00000 0.00000 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0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20172 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00006 -0.00006 -3.09286 D80 0.04960 -0.00000 0.00000 -0.00005 -0.00005 0.04954 D81 0.05907 -0.00000 0.00000 -0.00006 -0.00006 0.05901 D82 -3.08172 -0.00000 0.00000 -0.00006 -0.00006 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.768421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357229 7.722668 2 9 0 -0.350060 7.417841 1.469987 3 9 0 2.952521 10.149519 4.814062 4 8 0 2.730000 5.925611 5.047771 5 1 0 1.785379 5.732424 4.980165 6 7 0 5.158022 6.088401 1.631707 7 7 0 4.905981 8.150197 2.525431 8 7 0 4.745920 7.199261 3.470929 9 7 0 1.882809 7.727774 8.746261 10 7 0 -0.105445 9.146822 15.942420 11 6 0 5.151548 7.433793 1.444379 12 6 0 4.894516 5.980132 2.920721 13 6 0 4.414285 7.548996 4.828286 14 6 0 2.914488 7.317069 5.135129 15 6 0 2.014348 8.094507 4.123227 16 6 0 1.193763 7.391081 3.236262 17 6 0 0.433748 8.105494 2.322850 18 6 0 0.417026 9.501028 2.306731 19 6 0 1.256506 10.198832 3.160289 20 6 0 2.045248 9.486299 4.024103 21 6 0 2.562822 7.842211 6.470925 22 6 0 2.206219 7.121747 7.593400 23 6 0 1.769308 5.504716 9.340530 24 6 0 1.643074 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069844 6.427779 12.128658 27 6 0 0.715848 6.893175 13.384858 28 6 0 0.558393 8.268921 13.596043 29 6 0 0.758911 9.171528 12.542654 30 6 0 1.112155 8.695784 11.291345 31 6 0 0.192347 8.753063 14.890454 32 1 0 5.339365 7.900554 0.486715 33 1 0 4.803784 5.067527 3.491686 34 1 0 1.168459 6.308334 3.198771 35 1 0 -0.298971 9.996169 1.650179 36 1 0 2.576855 8.920258 6.596042 37 1 0 1.618866 4.621665 9.947171 38 1 0 1.191228 5.359515 11.987046 39 1 0 0.562101 6.197522 14.202272 40 1 0 0.636627 10.236031 12.709975 41 1 0 1.268653 9.385526 10.469708 42 1 0 4.668213 8.597182 4.970392 43 1 0 4.999003 6.932077 5.514892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060325 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799024 4.440955 4.571710 0.966541 0.000000 6 N 6.810328 5.668557 5.611087 4.194197 4.765880 7 N 6.490828 5.410756 3.612634 4.005730 4.648602 8 N 5.286667 5.479102 3.704633 2.858766 3.632383 9 N 2.601583 7.617475 4.740392 4.200517 4.263143 10 N 9.340414 14.577398 11.584338 11.709369 11.636338 11 C 7.241335 5.501691 4.854447 4.595970 5.169868 12 C 5.541092 5.628252 4.973920 3.035201 3.737567 13 C 4.252240 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525856 3.617732 2.362308 2.463950 2.523133 16 C 5.027742 2.346025 3.632033 2.790912 2.478376 17 C 6.311331 1.347070 4.090036 4.177303 3.810471 18 C 7.048738 2.372390 3.624359 5.064263 4.818922 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545516 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802961 2.867181 2.393047 2.697774 22 C 1.769256 6.642170 4.177210 2.860999 2.989368 23 C 1.680854 8.372408 6.592654 4.419034 4.366336 24 C 2.560235 8.511612 6.059291 4.890798 4.877584 25 C 3.989376 9.734736 7.067201 6.350158 6.313072 26 C 4.673062 10.798316 8.420162 7.290216 7.217788 27 C 6.051786 11.973955 9.437427 8.631339 8.551615 28 C 6.758064 12.189785 9.294712 9.125783 9.064914 29 C 6.313454 11.265398 8.093177 8.402050 8.370921 30 C 5.006615 10.011507 6.888794 7.019508 7.004693 31 C 8.181813 13.497628 10.540509 10.550478 10.482168 32 H 8.287288 5.793910 5.429622 5.613592 6.125577 33 H 4.976096 6.014429 5.567989 2.730987 3.430514 34 H 4.736627 2.554526 4.532852 2.450243 1.971199 35 H 8.040082 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091020 2.197193 3.374686 3.660570 37 H 2.414108 9.141002 7.660588 5.190280 5.092412 38 H 4.382216 10.826856 8.803294 7.130345 7.041907 39 H 6.736183 12.823116 10.462833 9.411621 9.314505 40 H 7.149969 11.629836 8.228991 9.037218 9.019538 41 H 4.964070 9.353449 5.950246 6.595752 6.614170 42 H 4.915411 6.231112 2.319006 3.301507 4.064193 43 H 3.896831 6.723816 3.877007 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001965 6.929410 6.025433 0.000000 10 N 15.551673 14.356993 13.522825 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303572 13 C 3.592297 2.430298 1.440386 4.668068 12.103924 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484955 3.304179 2.947616 4.639422 12.053805 16 C 4.470673 3.855139 3.565063 5.563114 12.892518 17 C 5.183156 4.477042 4.553479 6.595654 13.669959 18 C 5.880368 4.692898 5.039128 6.838164 13.650290 19 C 5.869756 4.233039 4.611933 6.140152 12.897461 20 C 5.192170 3.494993 3.581923 5.041584 12.115568 21 C 5.764456 4.599149 3.765538 2.377533 9.926272 22 C 6.732216 5.833586 4.842607 1.341995 8.896677 23 C 8.440973 7.955052 6.795874 2.303915 7.769465 24 C 8.857033 8.010931 6.990620 1.335865 6.853910 25 C 10.280155 9.321205 8.355439 2.435642 5.383634 26 C 11.270065 10.483541 9.437424 3.713692 4.829004 27 C 12.590359 11.707454 10.706127 4.855403 3.506361 28 C 13.002176 11.894287 11.008972 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214283 3.508009 30 C 10.792409 9.567237 8.752298 2.829913 4.828922 31 C 14.406691 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574159 13.991496 34 H 4.291932 4.220773 3.696762 5.770593 13.117943 35 H 6.711912 5.591529 6.048863 7.762742 14.318764 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155538 8.850869 7.639644 3.340623 7.706705 38 H 11.113045 10.540847 9.409821 4.073036 5.627614 39 H 13.384824 12.610744 11.561555 5.818420 3.488854 40 H 12.663881 11.238462 10.557851 4.853386 3.490809 41 H 10.203357 8.824270 8.115050 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978118 43 H 3.976959 3.229450 2.076829 4.559116 11.819214 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177894 3.769877 2.560154 1.561604 0.000000 16 C 4.344735 3.973150 3.596003 2.563604 1.398168 17 C 4.845671 4.977256 4.736198 3.832049 2.395783 18 C 5.237634 5.729015 5.113389 4.359682 2.798106 19 C 5.075543 5.575836 4.446955 3.866969 2.435109 20 C 4.529554 4.650698 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492420 1.477767 2.424080 22 C 6.825159 5.510368 3.564260 2.565715 3.609041 23 C 8.803981 7.155899 5.615633 4.720324 5.829863 24 C 9.012555 7.591865 5.670039 4.785937 5.750573 25 C 10.377630 9.017458 6.990922 6.156747 7.027542 26 C 11.481559 9.980712 8.107888 7.287181 8.231464 27 C 12.749226 11.304560 9.344703 8.548201 9.429057 28 C 13.017582 11.747468 9.605194 8.834267 9.585638 29 C 12.061787 10.948508 8.689410 7.934542 8.580376 30 C 10.717838 9.578537 7.347811 6.561117 7.249648 31 C 14.392050 13.155762 10.978241 10.229297 10.940136 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164421 34 H 4.495503 3.750805 3.837961 2.795648 2.181871 35 H 6.026298 6.686938 6.189006 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870598 6.525842 5.665650 6.792301 38 H 11.451401 9.813142 8.150446 7.331467 8.366442 39 H 13.614523 12.086790 10.224355 9.433992 10.358317 40 H 12.455951 11.492249 9.143954 8.431328 8.956366 41 H 10.017121 9.040509 6.715169 5.953572 6.519250 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809480 2.400063 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481324 5.646956 6.067211 5.479313 4.284494 23 C 6.414960 7.602342 8.202042 7.777729 6.647822 24 C 6.527161 7.604935 7.972611 7.379525 6.293721 25 C 7.832800 8.820427 9.069034 8.415441 7.410131 26 C 8.945279 9.968612 10.312191 9.730741 8.717211 27 C 10.172037 11.131816 11.384862 10.759251 9.803843 28 C 10.416303 11.275066 11.357228 10.635641 9.762928 29 C 9.485148 10.280397 10.246930 9.451546 8.620873 30 C 8.160470 9.013466 9.047370 8.270069 7.369422 31 C 11.776164 12.586592 12.607935 11.866738 11.047555 32 H 5.000558 5.241991 5.486656 5.394424 5.087131 33 H 4.300743 5.449095 6.348519 6.246863 5.236271 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272323 8.465922 9.144885 8.791920 7.676535 38 H 8.983512 10.075260 10.557462 10.066523 9.009337 39 H 11.048845 12.032353 12.346582 11.765121 10.798653 40 H 9.907340 10.605316 10.431487 9.569855 8.831233 41 H 7.503744 8.288959 8.208093 7.354537 6.493002 42 H 4.066164 5.018161 5.097511 4.181088 2.926762 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647220 5.271738 6.603647 7.213394 8.658373 34 H 3.873503 4.588175 6.223184 6.566490 7.935151 35 H 6.005746 7.061172 9.142889 8.881029 9.915766 36 H 1.085373 2.089673 4.455365 3.866002 4.925989 37 H 4.831900 3.483623 1.081862 2.240823 2.943628 38 H 6.202632 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651580 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088111 5.900060 7.096283 43 H 2.770798 3.486518 5.206130 5.385006 6.700220 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487302 13.738770 13.958791 12.959228 11.629347 33 H 9.507360 10.859055 11.417981 10.729578 9.360933 34 H 8.931230 10.212897 10.598082 9.781297 8.437585 35 H 11.153725 12.180359 12.100501 10.974751 9.830278 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218162 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300322 9.451353 9.560346 8.541175 7.253255 43 H 7.709378 8.960095 9.317251 8.507818 7.182316 31 32 33 34 35 31 C 0.000000 32 H 15.319474 0.000000 33 H 12.836684 4.164461 0.000000 34 H 11.984363 5.223683 3.852401 0.000000 35 H 13.307577 6.126669 7.329445 4.260471 0.000000 36 H 8.631982 6.781970 5.425843 4.510785 5.821471 37 H 6.598444 10.681453 7.212197 6.970553 10.069929 38 H 4.576430 12.486854 9.236177 8.839375 11.426726 39 H 2.672284 14.623238 11.575208 11.020753 13.142535 40 H 2.674149 13.303318 11.360260 10.304012 11.101890 41 H 4.593631 10.882830 8.935047 7.895928 8.978554 42 H 10.884177 4.586839 3.829285 4.541558 6.136277 43 H 10.692105 5.131896 2.758264 4.519573 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210970 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547971 6.333955 4.960909 4.306049 0.000000 41 H 4.114992 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061981 8.473803 10.384900 8.879226 43 H 3.314898 6.033939 7.672084 9.782446 9.039672 41 42 43 41 H 0.000000 42 H 6.513139 0.000000 43 H 6.669718 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6471700770 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000054 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2514 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2180 1844. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 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 0.000000201 0.000000056 0.000000145 2 9 -0.000001511 -0.000000414 0.000000711 3 9 -0.000000590 -0.000000258 -0.000000509 4 8 -0.000000497 -0.000000227 -0.000000044 5 1 -0.000000599 -0.000000133 0.000000276 6 7 -0.000001518 -0.000000539 -0.000000694 7 7 -0.000001195 -0.000000419 -0.000000880 8 7 -0.000000976 -0.000000404 -0.000000707 9 7 0.000000529 0.000000192 0.000000030 10 7 0.000002575 0.000000830 0.000000496 11 6 -0.000001560 -0.000000455 -0.000000817 12 6 -0.000001115 -0.000000420 -0.000000583 13 6 -0.000000645 -0.000000242 -0.000000576 14 6 -0.000000533 -0.000000099 -0.000000197 15 6 -0.000000725 -0.000000261 0.000000064 16 6 -0.000001073 -0.000000289 0.000000253 17 6 -0.000001305 -0.000000312 0.000000433 18 6 -0.000001192 -0.000000357 0.000000341 19 6 -0.000001010 -0.000000513 0.000000051 20 6 -0.000000758 -0.000000070 -0.000000118 21 6 -0.000000111 -0.000000066 -0.000000230 22 6 0.000000183 0.000000107 0.000000067 23 6 0.000000610 0.000000230 0.000000330 24 6 0.000000718 0.000000219 0.000000336 25 6 0.000001187 0.000000395 0.000000261 26 6 0.000001457 0.000000497 0.000000363 27 6 0.000001818 0.000000645 0.000000471 28 6 0.000001906 0.000000609 0.000000346 29 6 0.000001585 0.000000503 0.000000296 30 6 0.000001256 0.000000347 0.000000189 31 6 0.000002240 0.000000743 0.000000468 32 1 -0.000001789 -0.000000625 -0.000000936 33 1 -0.000001011 -0.000000343 -0.000000517 34 1 -0.000001072 -0.000000328 0.000000395 35 1 -0.000001455 -0.000000417 0.000000484 36 1 -0.000000064 -0.000000016 -0.000000218 37 1 0.000000800 0.000000256 0.000000440 38 1 0.000001411 0.000000438 0.000000446 39 1 0.000002029 0.000000664 0.000000585 40 1 0.000001665 0.000000530 0.000000200 41 1 0.000001022 0.000000339 0.000000075 42 1 -0.000000500 -0.000000200 -0.000000790 43 1 -0.000000392 -0.000000192 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 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 23 24 25 47 DE= -2.09D-11 DEPred=-5.77D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00259 0.00377 0.00516 0.00682 Eigenvalues --- 0.01156 0.01492 0.01541 0.01706 0.01797 Eigenvalues --- 0.01830 0.01847 0.01923 0.02057 0.02075 Eigenvalues --- 0.02079 0.02130 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02185 0.02210 0.02217 0.02256 Eigenvalues --- 0.02353 0.02404 0.02423 0.02470 0.02509 Eigenvalues --- 0.02524 0.03919 0.04824 0.04975 0.05510 Eigenvalues --- 0.05938 0.06310 0.06710 0.07098 0.07426 Eigenvalues --- 0.07752 0.08493 0.09343 0.11321 0.12740 Eigenvalues --- 0.14902 0.15695 0.15815 0.15902 0.15978 Eigenvalues --- 0.15997 0.16006 0.16010 0.16030 0.16093 Eigenvalues --- 0.16185 0.16307 0.18917 0.21568 0.22059 Eigenvalues --- 0.22686 0.23006 0.23204 0.23720 0.23814 Eigenvalues --- 0.23888 0.23971 0.24229 0.24772 0.24994 Eigenvalues --- 0.25097 0.25179 0.25617 0.25862 0.26285 Eigenvalues --- 0.27647 0.28509 0.32197 0.33186 0.34335 Eigenvalues --- 0.34487 0.34835 0.34979 0.35254 0.35333 Eigenvalues --- 0.35369 0.35395 0.35448 0.35539 0.35818 Eigenvalues --- 0.35878 0.35946 0.36388 0.37138 0.40026 Eigenvalues --- 0.40794 0.40816 0.41253 0.41997 0.42510 Eigenvalues --- 0.43185 0.44202 0.44952 0.45729 0.45940 Eigenvalues --- 0.46642 0.46725 0.46879 0.47500 0.48687 Eigenvalues --- 0.49394 0.51048 0.51801 0.52450 0.52546 Eigenvalues --- 0.53650 0.54052 0.54463 0.56148 0.57365 Eigenvalues --- 0.59918 0.65674 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.37416103D-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: 0.37631 0.62369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002377 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 1.95704 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 -0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 -0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 0.00000 2.08501 A42 2.15415 -0.00000 -0.00000 0.00000 -0.00000 2.15415 A43 2.22803 0.00000 -0.00000 0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A45 2.01300 -0.00000 -0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 -0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 -0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 -0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 -0.00000 -0.00000 -0.00000 2.18778 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 -0.00000 0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 -0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08075 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00001 -0.00000 0.00001 0.10055 D46 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00001 -0.00000 0.00001 -1.94695 D48 1.20172 0.00000 0.00000 -0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00001 -0.00000 0.00001 2.23851 D50 -0.89600 0.00000 0.00000 -0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 -0.00000 0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 -0.00000 -0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 -0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00003 0.00000 0.00003 -3.09283 D80 0.04954 0.00000 0.00003 0.00000 0.00003 0.04958 D81 0.05901 0.00000 0.00004 -0.00000 0.00004 0.05905 D82 -3.08177 0.00000 0.00003 -0.00000 0.00003 -3.08174 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 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=-1.007252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357230 7.722665 2 9 0 -0.350049 7.417859 1.469968 3 9 0 2.952525 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785363 5.732431 4.980161 6 7 0 5.158025 6.088388 1.631717 7 7 0 4.905984 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146816 15.942427 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894515 5.980122 2.920730 13 6 0 4.414279 7.548989 4.828291 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236251 17 6 0 0.433756 8.105508 2.322837 18 6 0 0.417040 9.501042 2.306721 19 6 0 1.256518 10.198842 3.160284 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340527 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069885 6.427781 12.128668 27 6 0 0.715893 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758877 9.171523 12.542649 30 6 0 1.112117 8.695781 11.291338 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339374 7.900539 0.486723 33 1 0 4.803779 5.067518 3.491696 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996186 1.650165 36 1 0 2.576847 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191301 5.359519 11.987061 39 1 0 0.562179 6.197523 14.202291 40 1 0 0.636562 10.236024 12.709964 41 1 0 1.268582 9.385522 10.469694 42 1 0 4.668212 8.597175 4.970398 43 1 0 4.998991 6.932068 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060334 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810322 5.668557 5.611092 4.194196 4.765882 7 N 6.490823 5.410749 3.612638 4.005728 4.648601 8 N 5.286661 5.479100 3.704637 2.858765 3.632384 9 N 2.601584 7.617485 4.740392 4.200518 4.263143 10 N 9.340413 14.577420 11.584341 11.709369 11.636340 11 C 7.241329 5.501685 4.854452 4.595968 5.169867 12 C 5.541086 5.628255 4.973924 3.035201 3.737570 13 C 4.252235 5.830467 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027748 2.346025 3.632033 2.790912 2.478379 17 C 6.311337 1.347070 4.090036 4.177303 3.810473 18 C 7.048744 2.372390 3.624359 5.064262 4.818923 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867180 2.393047 2.697773 22 C 1.769256 6.642177 4.177209 2.860999 2.989368 23 C 1.680854 8.372421 6.592654 4.419034 4.366338 24 C 2.560235 8.511626 6.059290 4.890798 4.877585 25 C 3.989375 9.734753 7.067201 6.350158 6.313073 26 C 4.673061 10.798349 8.420160 7.290216 7.217795 27 C 6.051785 11.973989 9.437426 8.631339 8.551621 28 C 6.758063 12.189805 9.294714 9.125783 9.064915 29 C 6.313454 11.265403 8.093182 8.402050 8.370917 30 C 5.006614 10.011509 6.888797 7.019508 7.004688 31 C 8.181812 13.497650 10.540512 10.550478 10.482170 32 H 8.287283 5.793901 5.429627 5.613589 6.125576 33 H 4.976090 6.014435 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141016 7.660587 5.190281 5.092414 38 H 4.382215 10.826900 8.803289 7.130344 7.041919 39 H 6.736181 12.823160 10.462831 9.411621 9.314515 40 H 7.149969 11.629830 8.228997 9.037218 9.019531 41 H 4.964070 9.353434 5.950252 6.595752 6.614160 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053813 16 C 4.470674 3.855134 3.565062 5.563121 12.892532 17 C 5.183158 4.477038 4.553479 6.595663 13.669977 18 C 5.880372 4.692896 5.039129 6.838172 13.650309 19 C 5.869762 4.233039 4.611936 6.140157 12.897474 20 C 5.192175 3.494995 3.581925 5.041587 12.115577 21 C 5.764456 4.599149 3.765537 2.377533 9.926273 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795868 2.303915 7.769464 24 C 8.857028 8.010927 6.990614 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383634 26 C 11.270051 10.483529 9.437410 3.713691 4.829004 27 C 12.590347 11.707443 10.706113 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828922 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291929 4.220765 3.696759 5.770601 13.117956 35 H 6.711917 5.591528 6.048864 7.762751 14.318786 36 H 6.271083 4.752652 4.175285 2.554831 9.726299 37 H 9.155531 8.850864 7.639638 3.340623 7.706702 38 H 11.113024 10.540827 9.409798 4.073034 5.627615 39 H 13.384807 12.610729 11.561536 5.818419 3.488854 40 H 12.663888 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978113 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973152 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395660 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803975 7.155892 5.615626 4.720324 5.829868 24 C 9.012551 7.591859 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156747 7.027548 26 C 11.481547 9.980696 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429067 28 C 13.017579 11.747461 9.605188 8.834267 9.585646 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229298 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750805 3.837960 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525836 5.665650 6.792306 38 H 11.451382 9.813118 8.150421 7.331463 8.366454 39 H 13.614508 12.086770 10.224335 9.433990 10.358330 40 H 12.455961 11.492256 9.143964 8.431331 8.956366 41 H 10.017132 9.040519 6.715184 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067216 5.479316 4.284497 23 C 6.414969 7.602352 8.202052 7.777735 6.647825 24 C 6.527171 7.604947 7.972622 7.379532 6.293725 25 C 7.832810 8.820441 9.069047 8.415450 7.410137 26 C 8.945299 9.968638 10.312216 9.730757 8.717220 27 C 10.172057 11.131843 11.384888 10.759269 9.803852 28 C 10.416315 11.275083 11.357244 10.635653 9.762936 29 C 9.485152 10.280401 10.246934 9.451550 8.620877 30 C 8.160472 9.013468 9.047371 8.270071 7.369424 31 C 11.776177 12.586610 12.607952 11.866750 11.047563 32 H 5.000552 5.241986 5.486655 5.394427 5.087133 33 H 4.300749 5.449102 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272332 8.465934 9.144895 8.791926 7.676539 38 H 8.983538 10.075295 10.557495 10.066543 9.009347 39 H 11.048870 12.032387 12.346615 11.765143 10.798665 40 H 9.907338 10.605312 10.431484 9.569855 8.831235 41 H 7.503735 8.288948 8.208082 7.354530 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005951 11.351720 33 H 4.647221 5.271735 6.603639 7.213387 8.658365 34 H 3.873504 4.588181 6.223194 6.566500 7.935162 35 H 6.005748 7.061178 9.142900 8.881041 9.915781 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088106 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384995 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507342 10.859039 11.417973 10.729578 9.360933 34 H 8.931251 10.212918 10.598094 9.781300 8.437586 35 H 11.153755 12.180389 12.100520 10.974756 9.830279 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218160 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560341 8.541180 7.253262 43 H 7.709352 8.960071 9.317240 8.507820 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984376 5.223675 3.852405 0.000000 35 H 13.307598 6.126668 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681447 7.212188 6.970564 10.069940 38 H 4.576431 12.486836 9.236151 8.839403 11.426765 39 H 2.672284 14.623224 11.575186 11.020779 13.142574 40 H 2.674149 13.303329 11.360265 10.304009 11.101885 41 H 4.593631 10.882841 8.935056 7.895919 8.978539 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210970 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303146 4.959296 2.478228 42 H 2.668502 7.061975 8.473776 10.384878 8.879240 43 H 3.314898 6.033929 7.672046 9.782415 9.039683 41 42 43 41 H 0.000000 42 H 6.513158 0.000000 43 H 6.669736 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469898102 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000035 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1898 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2448 2226. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 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 0.000000197 0.000000062 0.000000149 2 9 -0.000001522 -0.000000417 0.000000732 3 9 -0.000000540 -0.000000202 -0.000000451 4 8 -0.000000545 -0.000000176 -0.000000012 5 1 -0.000000586 -0.000000162 0.000000268 6 7 -0.000001508 -0.000000498 -0.000000713 7 7 -0.000001217 -0.000000442 -0.000000817 8 7 -0.000000976 -0.000000333 -0.000000678 9 7 0.000000519 0.000000213 0.000000054 10 7 0.000002564 0.000000832 0.000000500 11 6 -0.000001539 -0.000000547 -0.000000830 12 6 -0.000001150 -0.000000403 -0.000000634 13 6 -0.000000587 -0.000000227 -0.000000645 14 6 -0.000000487 -0.000000163 -0.000000210 15 6 -0.000000800 -0.000000215 -0.000000027 16 6 -0.000001036 -0.000000304 0.000000294 17 6 -0.000001269 -0.000000344 0.000000439 18 6 -0.000001210 -0.000000289 0.000000369 19 6 -0.000001023 -0.000000512 0.000000007 20 6 -0.000000805 -0.000000177 -0.000000153 21 6 -0.000000106 -0.000000038 -0.000000177 22 6 0.000000173 0.000000039 0.000000050 23 6 0.000000643 0.000000204 0.000000319 24 6 0.000000778 0.000000228 0.000000239 25 6 0.000001154 0.000000396 0.000000281 26 6 0.000001433 0.000000471 0.000000428 27 6 0.000001797 0.000000609 0.000000475 28 6 0.000001889 0.000000610 0.000000399 29 6 0.000001614 0.000000512 0.000000269 30 6 0.000001255 0.000000408 0.000000201 31 6 0.000002269 0.000000725 0.000000427 32 1 -0.000001798 -0.000000621 -0.000000915 33 1 -0.000001008 -0.000000354 -0.000000516 34 1 -0.000001064 -0.000000305 0.000000392 35 1 -0.000001426 -0.000000424 0.000000490 36 1 -0.000000064 -0.000000016 -0.000000228 37 1 0.000000791 0.000000261 0.000000420 38 1 0.000001384 0.000000457 0.000000466 39 1 0.000002021 0.000000670 0.000000568 40 1 0.000001679 0.000000534 0.000000198 41 1 0.000001035 0.000000330 0.000000090 42 1 -0.000000526 -0.000000213 -0.000000788 43 1 -0.000000400 -0.000000180 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000016 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 23 24 25 48 DE= -9.09D-13 DEPred=-1.01D-11 R= 9.03D-02 Trust test= 9.03D-02 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00270 0.00351 0.00514 0.00666 Eigenvalues --- 0.01150 0.01491 0.01542 0.01707 0.01797 Eigenvalues --- 0.01831 0.01844 0.01910 0.02058 0.02075 Eigenvalues --- 0.02079 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02217 0.02257 Eigenvalues --- 0.02354 0.02405 0.02429 0.02468 0.02509 Eigenvalues --- 0.02523 0.03912 0.04822 0.04982 0.05509 Eigenvalues --- 0.05896 0.06300 0.06707 0.07126 0.07424 Eigenvalues --- 0.07756 0.08493 0.09322 0.11330 0.12751 Eigenvalues --- 0.14960 0.15682 0.15796 0.15904 0.15971 Eigenvalues --- 0.15996 0.16006 0.16009 0.16031 0.16094 Eigenvalues --- 0.16181 0.16271 0.18864 0.21555 0.22059 Eigenvalues --- 0.22683 0.23007 0.23214 0.23709 0.23788 Eigenvalues --- 0.23871 0.23969 0.24215 0.24754 0.24989 Eigenvalues --- 0.25097 0.25178 0.25642 0.25864 0.26278 Eigenvalues --- 0.27648 0.28510 0.32194 0.33267 0.34326 Eigenvalues --- 0.34498 0.34809 0.34979 0.35251 0.35333 Eigenvalues --- 0.35368 0.35394 0.35449 0.35539 0.35817 Eigenvalues --- 0.35871 0.35958 0.36327 0.37023 0.39999 Eigenvalues --- 0.40760 0.40838 0.41255 0.41991 0.42511 Eigenvalues --- 0.43178 0.44184 0.44892 0.45707 0.45919 Eigenvalues --- 0.46647 0.46733 0.46874 0.47511 0.48669 Eigenvalues --- 0.49402 0.51068 0.51771 0.52457 0.52507 Eigenvalues --- 0.53611 0.54022 0.54474 0.56126 0.57371 Eigenvalues --- 0.59920 0.65791 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.16027022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28886263D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001492 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 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-0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.043255D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357229 7.722667 2 9 0 -0.350056 7.417848 1.469980 3 9 0 2.952523 10.149519 4.814062 4 8 0 2.729995 5.925612 5.047770 5 1 0 1.785373 5.732427 4.980164 6 7 0 5.158023 6.088396 1.631710 7 7 0 4.905982 8.150194 2.525433 8 7 0 4.745919 7.199258 3.470932 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105440 9.146820 15.942422 11 6 0 5.151550 7.433788 1.444381 12 6 0 4.894516 5.980128 2.920725 13 6 0 4.414283 7.548993 4.828287 14 6 0 2.914485 7.317069 5.135128 15 6 0 2.014347 8.094509 4.123225 16 6 0 1.193764 7.391085 3.236258 17 6 0 0.433751 8.105499 2.322845 18 6 0 0.417031 9.501034 2.306728 19 6 0 1.256510 10.198835 3.160287 20 6 0 2.045250 9.486301 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206215 7.121748 7.593399 23 6 0 1.769304 5.504716 9.340529 24 6 0 1.643072 6.851369 9.725534 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069859 6.427780 12.128662 27 6 0 0.715865 6.893175 13.384863 28 6 0 0.558396 8.268920 13.596044 29 6 0 0.758898 9.171526 12.542652 30 6 0 1.112141 8.695783 11.291342 31 6 0 0.192350 8.753061 14.890456 32 1 0 5.339368 7.900549 0.486718 33 1 0 4.803783 5.067523 3.491690 34 1 0 1.168458 6.308338 3.198766 35 1 0 -0.298964 9.996176 1.650174 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618861 4.621666 9.947170 38 1 0 1.191255 5.359517 11.987052 39 1 0 0.562130 6.197523 14.202280 40 1 0 0.636603 10.236028 12.709971 41 1 0 1.268626 9.385524 10.469703 42 1 0 4.668213 8.597179 4.970395 43 1 0 4.998998 6.932073 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668557 5.611089 4.194196 4.765882 7 N 6.490826 5.410753 3.612635 4.005729 4.648602 8 N 5.286665 5.479102 3.704634 2.858766 3.632383 9 N 2.601584 7.617479 4.740393 4.200518 4.263143 10 N 9.340414 14.577406 11.584340 11.709369 11.636338 11 C 7.241333 5.501688 4.854448 4.595969 5.169868 12 C 5.541090 5.628254 4.973921 3.035201 3.737569 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989368 23 C 1.680854 8.372413 6.592655 4.419034 4.366337 24 C 2.560235 8.511618 6.059291 4.890799 4.877584 25 C 3.989376 9.734742 7.067201 6.350158 6.313072 26 C 4.673062 10.798328 8.420162 7.290216 7.217791 27 C 6.051786 11.973968 9.437427 8.631339 8.551617 28 C 6.758064 12.189793 9.294713 9.125784 9.064914 29 C 6.313454 11.265400 8.093179 8.402050 8.370919 30 C 5.006615 10.011508 6.888795 7.019508 7.004691 31 C 8.181813 13.497637 10.540510 10.550478 10.482168 32 H 8.287286 5.793906 5.429623 5.613590 6.125577 33 H 4.976094 6.014432 5.567990 2.730989 3.430518 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040085 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141008 7.660588 5.190281 5.092413 38 H 4.382216 10.826873 8.803293 7.130345 7.041911 39 H 6.736182 12.823133 10.462833 9.411622 9.314508 40 H 7.149969 11.629834 8.228994 9.037218 9.019535 41 H 4.964070 9.353443 5.950249 6.595752 6.614165 42 H 4.915409 6.231112 2.319007 3.301507 4.064194 43 H 3.896827 6.723816 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551671 14.356992 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303570 13 C 3.592297 2.430298 1.440386 4.668067 12.103922 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947617 4.639424 12.053808 16 C 4.470674 3.855137 3.565063 5.563117 12.892523 17 C 5.183158 4.477041 4.553479 6.595658 13.669965 18 C 5.880370 4.692897 5.039129 6.838167 13.650297 19 C 5.869758 4.233039 4.611934 6.140153 12.897465 20 C 5.192172 3.494994 3.581924 5.041585 12.115571 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842607 1.341995 8.896677 23 C 8.440971 7.955051 6.795872 2.303915 7.769464 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321204 8.355437 2.435642 5.383634 26 C 11.270060 10.483537 9.437419 3.713692 4.829004 27 C 12.590355 11.707450 10.706122 4.855403 3.506361 28 C 13.002174 11.894285 11.008970 5.056412 2.591694 29 C 12.161687 10.889724 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828922 31 C 14.406689 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991493 34 H 4.291931 4.220770 3.696761 5.770596 13.117948 35 H 6.711915 5.591529 6.048864 7.762745 14.318771 36 H 6.271082 4.752651 4.175285 2.554831 9.726297 37 H 9.155536 8.850867 7.639642 3.340623 7.706704 38 H 11.113038 10.540840 9.409813 4.073035 5.627614 39 H 13.384818 12.610738 11.561548 5.818419 3.488854 40 H 12.663884 11.238466 10.557855 4.853387 3.490808 41 H 10.203361 8.824274 8.115055 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978116 43 H 3.976958 3.229450 2.076829 4.559114 11.819210 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344734 3.973151 3.596003 2.563604 1.398168 17 C 4.845670 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729018 5.113389 4.359682 2.798106 19 C 5.075544 5.575838 4.446956 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803979 7.155897 5.615630 4.720324 5.829866 24 C 9.012554 7.591863 5.670037 4.785938 5.750575 25 C 10.377629 9.017455 6.990920 6.156748 7.027544 26 C 11.481555 9.980706 8.107882 7.287180 8.231468 27 C 12.749222 11.304555 9.344698 8.548201 9.429061 28 C 13.017581 11.747466 9.605192 8.834267 9.585641 29 C 12.061788 10.948509 8.689411 7.934543 8.580377 30 C 10.717840 9.578538 7.347812 6.561118 7.249649 31 C 14.392049 13.155759 10.978239 10.229297 10.940139 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164424 34 H 4.495500 3.750805 3.837961 2.795647 2.181871 35 H 6.026299 6.686941 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627322 7.870595 6.525840 5.665650 6.792303 38 H 11.451394 9.813133 8.150437 7.331466 8.366447 39 H 13.614518 12.086783 10.224348 9.433992 10.358322 40 H 12.455954 11.492252 9.143957 8.431329 8.956366 41 H 10.017125 9.040513 6.715174 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268539 2.992966 22 C 4.481326 5.646958 6.067213 5.479314 4.284495 23 C 6.414964 7.602346 8.202046 7.777731 6.647823 24 C 6.527165 7.604940 7.972615 7.379527 6.293722 25 C 7.832804 8.820432 9.069039 8.415444 7.410133 26 C 8.945287 9.968622 10.312200 9.730747 8.717214 27 C 10.172044 11.131826 11.384872 10.759258 9.803846 28 C 10.416307 11.275073 11.357234 10.635645 9.762931 29 C 9.485149 10.280398 10.246931 9.451547 8.620874 30 C 8.160471 9.013467 9.047370 8.270070 7.369422 31 C 11.776169 12.586599 12.607941 11.866742 11.047558 32 H 5.000556 5.241989 5.486655 5.394425 5.087132 33 H 4.300747 5.449099 6.348523 6.246866 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272327 8.465927 9.144889 8.791922 7.676537 38 H 8.983522 10.075273 10.557474 10.066530 9.009341 39 H 11.048855 12.032366 12.346595 11.765129 10.798658 40 H 9.907339 10.605314 10.431486 9.569855 8.831234 41 H 7.503740 8.288955 8.208089 7.354534 6.493002 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842527 10.005954 11.351722 33 H 4.647220 5.271738 6.603645 7.213392 8.658370 34 H 3.873503 4.588177 6.223188 6.566494 7.935155 35 H 6.005746 7.061174 9.142893 8.881033 9.915771 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403776 40 H 6.954593 6.192070 5.917894 4.623393 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770798 3.486516 5.206126 5.385002 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487298 13.738767 13.958790 12.959230 11.629349 33 H 9.507354 10.859049 11.417978 10.729578 9.360933 34 H 8.931238 10.212905 10.598087 9.781298 8.437585 35 H 11.153736 12.180370 12.100508 10.974752 9.830277 36 H 6.252469 7.325329 7.314263 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300315 9.451347 9.560344 8.541176 7.253258 43 H 7.709368 8.960086 9.317247 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836681 4.164461 0.000000 34 H 11.984368 5.223680 3.852403 0.000000 35 H 13.307584 6.126669 7.329449 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821470 37 H 6.598442 10.681451 7.212194 6.970558 10.069933 38 H 4.576430 12.486848 9.236168 8.839386 11.426740 39 H 2.672284 14.623233 11.575200 11.020763 13.142549 40 H 2.674149 13.303322 11.360262 10.304010 11.101888 41 H 4.593631 10.882834 8.935051 7.895925 8.978548 42 H 10.884175 4.586840 3.829284 4.541558 6.136278 43 H 10.692101 5.131896 2.758262 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114995 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473793 10.384891 8.879231 43 H 3.314898 6.033935 7.672070 9.782435 9.039676 41 42 43 41 H 0.000000 42 H 6.513146 0.000000 43 H 6.669724 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470687428 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000022 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0070 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 0.000000186 0.000000077 0.000000190 2 9 -0.000001532 -0.000000433 0.000000709 3 9 -0.000000548 -0.000000214 -0.000000454 4 8 -0.000000544 -0.000000179 -0.000000026 5 1 -0.000000575 -0.000000153 0.000000271 6 7 -0.000001513 -0.000000543 -0.000000701 7 7 -0.000001216 -0.000000415 -0.000000837 8 7 -0.000000970 -0.000000379 -0.000000717 9 7 0.000000521 0.000000148 0.000000064 10 7 0.000002567 0.000000834 0.000000507 11 6 -0.000001544 -0.000000502 -0.000000812 12 6 -0.000001137 -0.000000406 -0.000000606 13 6 -0.000000605 -0.000000225 -0.000000591 14 6 -0.000000528 -0.000000160 -0.000000186 15 6 -0.000000736 -0.000000260 0.000000043 16 6 -0.000001047 -0.000000302 0.000000271 17 6 -0.000001287 -0.000000365 0.000000442 18 6 -0.000001257 -0.000000402 0.000000306 19 6 -0.000000987 -0.000000276 0.000000054 20 6 -0.000000769 -0.000000230 -0.000000132 21 6 -0.000000125 -0.000000060 -0.000000127 22 6 0.000000193 0.000000087 0.000000022 23 6 0.000000631 0.000000228 0.000000288 24 6 0.000000756 0.000000266 0.000000232 25 6 0.000001177 0.000000377 0.000000267 26 6 0.000001454 0.000000481 0.000000385 27 6 0.000001812 0.000000615 0.000000469 28 6 0.000001894 0.000000618 0.000000377 29 6 0.000001595 0.000000513 0.000000276 30 6 0.000001248 0.000000384 0.000000194 31 6 0.000002259 0.000000734 0.000000444 32 1 -0.000001795 -0.000000622 -0.000000928 33 1 -0.000001007 -0.000000338 -0.000000525 34 1 -0.000001069 -0.000000313 0.000000394 35 1 -0.000001447 -0.000000410 0.000000473 36 1 -0.000000064 -0.000000042 -0.000000231 37 1 0.000000803 0.000000278 0.000000418 38 1 0.000001396 0.000000457 0.000000459 39 1 0.000002026 0.000000664 0.000000576 40 1 0.000001673 0.000000531 0.000000195 41 1 0.000001028 0.000000330 0.000000088 42 1 -0.000000517 -0.000000215 -0.000000795 43 1 -0.000000403 -0.000000177 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 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 0.000000013 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 23 24 25 49 Trust test= 0.00D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00264 0.00365 0.00516 0.00677 Eigenvalues --- 0.01154 0.01492 0.01542 0.01706 0.01797 Eigenvalues --- 0.01831 0.01846 0.01919 0.02058 0.02075 Eigenvalues --- 0.02079 0.02131 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02217 0.02257 Eigenvalues --- 0.02355 0.02406 0.02429 0.02471 0.02509 Eigenvalues --- 0.02523 0.03922 0.04826 0.04980 0.05509 Eigenvalues --- 0.05922 0.06310 0.06714 0.07101 0.07428 Eigenvalues --- 0.07761 0.08493 0.09336 0.11297 0.12741 Eigenvalues --- 0.14917 0.15686 0.15809 0.15904 0.15976 Eigenvalues --- 0.15996 0.16006 0.16009 0.16031 0.16095 Eigenvalues --- 0.16186 0.16287 0.18906 0.21565 0.22059 Eigenvalues --- 0.22687 0.23004 0.23199 0.23716 0.23806 Eigenvalues --- 0.23881 0.23976 0.24226 0.24766 0.24992 Eigenvalues --- 0.25100 0.25186 0.25657 0.25864 0.26287 Eigenvalues --- 0.27651 0.28509 0.32189 0.33204 0.34330 Eigenvalues --- 0.34489 0.34822 0.34978 0.35253 0.35334 Eigenvalues --- 0.35368 0.35393 0.35449 0.35539 0.35818 Eigenvalues --- 0.35877 0.35953 0.36360 0.37079 0.40024 Eigenvalues --- 0.40808 0.40820 0.41248 0.41986 0.42512 Eigenvalues --- 0.43188 0.44158 0.44900 0.45710 0.45929 Eigenvalues --- 0.46646 0.46737 0.46884 0.47511 0.48692 Eigenvalues --- 0.49419 0.51054 0.51804 0.52453 0.52522 Eigenvalues --- 0.53625 0.54025 0.54465 0.56096 0.57352 Eigenvalues --- 0.59917 0.65694 1.26853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.48187550D-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= 6.73789596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004375 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 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0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09285 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04956 0.00000 0.00000 0.00006 0.00006 0.04962 D81 0.05902 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08176 0.00000 0.00000 0.00006 0.00006 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.895568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357232 7.722661 2 9 0 -0.350032 7.417878 1.469940 3 9 0 2.952525 10.149522 4.814067 4 8 0 2.729965 5.925616 5.047765 5 1 0 1.785341 5.732440 4.980156 6 7 0 5.158027 6.088374 1.631731 7 7 0 4.905990 8.150175 2.525446 8 7 0 4.745914 7.199242 3.470946 9 7 0 1.882791 7.727777 8.746259 10 7 0 -0.105410 9.146808 15.942437 11 6 0 5.151562 7.433765 1.444398 12 6 0 4.894509 5.980110 2.920743 13 6 0 4.414269 7.548983 4.828298 14 6 0 2.914466 7.317072 5.135126 15 6 0 2.014345 8.094519 4.123215 16 6 0 1.193768 7.391102 3.236236 17 6 0 0.433769 8.105523 2.322816 18 6 0 0.417058 9.501058 2.306701 19 6 0 1.256532 10.198852 3.160273 20 6 0 2.045257 9.486311 4.024095 21 6 0 2.562796 7.842216 6.470921 22 6 0 2.206193 7.121752 7.593395 23 6 0 1.769285 5.504719 9.340525 24 6 0 1.643061 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069934 6.427782 12.128680 27 6 0 0.715947 6.893174 13.384885 28 6 0 0.558410 8.268913 13.596053 29 6 0 0.758838 9.171517 12.542645 30 6 0 1.112073 8.695778 11.291331 31 6 0 0.192373 8.753051 14.890469 32 1 0 5.339391 7.900522 0.486735 33 1 0 4.803766 5.067508 3.491710 34 1 0 1.168456 6.308355 3.198743 35 1 0 -0.298926 9.996205 1.650140 36 1 0 2.576833 8.920262 6.596039 37 1 0 1.618838 4.621669 9.947166 38 1 0 1.191387 5.359524 11.987080 39 1 0 0.562272 6.197524 14.202315 40 1 0 0.636489 10.236015 12.709953 41 1 0 1.268501 9.385517 10.469679 42 1 0 4.668206 8.597167 4.970406 43 1 0 4.998973 6.932059 5.514911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571709 0.966541 0.000000 6 N 6.810314 5.668551 5.611099 4.194195 4.765885 7 N 6.490817 5.410741 3.612645 4.005726 4.648602 8 N 5.286653 5.479096 3.704642 2.858765 3.632385 9 N 2.601584 7.617503 4.740392 4.200517 4.263144 10 N 9.340412 14.577456 11.584344 11.709369 11.636342 11 C 7.241322 5.501676 4.854459 4.595966 5.169868 12 C 5.541077 5.628252 4.973930 3.035201 3.737573 13 C 4.252227 5.830464 2.983237 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523135 16 C 5.027758 2.346025 3.632032 2.790912 2.478382 17 C 6.311349 1.347070 4.090036 4.177302 3.810476 18 C 7.048754 2.372390 3.624359 5.064262 4.818925 19 C 6.719221 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697772 22 C 1.769257 6.642189 4.177209 2.860998 2.989368 23 C 1.680854 8.372442 6.592653 4.419033 4.366341 24 C 2.560235 8.511649 6.059290 4.890797 4.877587 25 C 3.989375 9.734779 7.067202 6.350157 6.313076 26 C 4.673060 10.798395 8.420158 7.290215 7.217805 27 C 6.051784 11.974035 9.437425 8.631338 8.551630 28 C 6.758062 12.189837 9.294716 9.125783 9.064918 29 C 6.313453 11.265417 8.093187 8.402050 8.370914 30 C 5.006614 10.011518 6.888802 7.019508 7.004684 31 C 8.181811 13.497684 10.540515 10.550478 10.482173 32 H 8.287277 5.793891 5.429635 5.613587 6.125577 33 H 4.976079 6.014435 5.567998 2.730991 3.430525 34 H 4.736644 2.554527 4.532851 2.450241 1.971207 35 H 8.040100 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091025 2.197191 3.374686 3.660567 37 H 2.414109 9.141039 7.660587 5.190280 5.092418 38 H 4.382213 10.826958 8.803284 7.130342 7.041934 39 H 6.736180 12.823218 10.462829 9.411621 9.314527 40 H 7.149969 11.629833 8.229005 9.037218 9.019524 41 H 4.964070 9.353425 5.950260 6.595752 6.614149 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896810 6.723813 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929406 6.025426 0.000000 10 N 15.551660 14.356987 13.522813 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516553 12 C 1.320120 2.205804 1.345766 6.786857 14.303555 13 C 3.592297 2.430298 1.440386 4.668058 12.103910 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947617 4.639434 12.053825 16 C 4.470671 3.855128 3.565059 5.563133 12.892553 17 C 5.183156 4.477032 4.553476 6.595678 13.670006 18 C 5.880373 4.692893 5.039128 6.838187 13.650339 19 C 5.869765 4.233040 4.611937 6.140167 12.897497 20 C 5.192179 3.494997 3.581928 5.041594 12.115590 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732209 5.833581 4.842601 1.341995 8.896677 23 C 8.440956 7.955040 6.795859 2.303915 7.769462 24 C 8.857020 8.010921 6.990607 1.335865 6.853909 25 C 10.280141 9.321196 8.355425 2.435643 5.383633 26 C 11.270034 10.483514 9.437391 3.713691 4.829004 27 C 12.590330 11.707430 10.706096 4.855403 3.506361 28 C 13.002163 11.894280 11.008959 5.056413 2.591694 29 C 12.161689 10.889733 10.103582 4.214285 3.508009 30 C 10.792413 9.567248 8.752305 2.829916 4.828921 31 C 14.406678 13.246714 12.391714 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574148 13.991473 34 H 4.291922 4.220756 3.696752 5.770613 13.117976 35 H 6.711917 5.591524 6.048863 7.762767 14.318823 36 H 6.271085 4.752655 4.175287 2.554831 9.726301 37 H 9.155520 8.850856 7.639628 3.340622 7.706698 38 H 11.112998 10.540803 9.409770 4.073032 5.627615 39 H 13.384785 12.610710 11.561513 5.818418 3.488854 40 H 12.663896 11.238486 10.557870 4.853390 3.490808 41 H 10.203377 8.824299 8.115077 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978105 43 H 3.976957 3.229451 2.076829 4.559098 11.819186 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560154 1.561603 0.000000 16 C 4.344726 3.973150 3.596000 2.563604 1.398168 17 C 4.845663 4.977258 4.736196 3.832048 2.395783 18 C 5.237633 5.729022 5.113388 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529560 4.650706 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825154 5.510360 3.564252 2.565714 3.609049 23 C 8.803967 7.155880 5.615617 4.720323 5.829875 24 C 9.012545 7.591850 5.670024 4.785937 5.750586 25 C 10.377621 9.017441 6.990907 6.156747 7.027558 26 C 11.481532 9.980676 8.107851 7.287176 8.231488 27 C 12.749202 11.304527 9.344669 8.548198 9.429082 28 C 13.017574 11.747451 9.605180 8.834268 9.585657 29 C 12.061795 10.948509 8.689416 7.934547 8.580386 30 C 10.717847 9.578540 7.347819 6.561121 7.249655 31 C 14.392043 13.155745 10.978227 10.229298 10.940156 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164429 34 H 4.495487 3.750800 3.837956 2.795646 2.181870 35 H 6.026297 6.686944 6.189006 5.445068 3.883778 36 H 5.947966 5.246324 2.895079 2.195103 2.667040 37 H 9.627310 7.870578 6.525827 5.665649 6.792313 38 H 11.451359 9.813089 8.150390 7.331458 8.366471 39 H 13.614489 12.086745 10.224310 9.433987 10.358347 40 H 12.455972 11.492263 9.143974 8.431335 8.956370 41 H 10.017146 9.040529 6.715199 5.953581 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669996 4.969575 4.268543 2.992968 22 C 4.481338 5.646972 6.067226 5.479323 4.284501 23 C 6.414983 7.602370 8.202068 7.777745 6.647832 24 C 6.527185 7.604966 7.972640 7.379544 6.293732 25 C 7.832828 8.820463 9.069069 8.415466 7.410146 26 C 8.945327 9.968675 10.312252 9.730782 8.717233 27 C 10.172085 11.131881 11.384926 10.759295 9.803867 28 C 10.416335 11.275110 11.357272 10.635673 9.762948 29 C 9.485161 10.280414 10.246948 9.451562 8.620885 30 C 8.160478 9.013476 9.047381 8.270079 7.369430 31 C 11.776198 12.586638 12.607982 11.866772 11.047576 32 H 5.000546 5.241979 5.486652 5.394429 5.087137 33 H 4.300750 5.449103 6.348529 6.246873 5.236280 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272346 8.465952 9.144912 8.791937 7.676545 38 H 8.983573 10.075341 10.557539 10.066572 9.009362 39 H 11.048905 12.032434 12.346661 11.765174 10.798682 40 H 9.907341 10.605315 10.431489 9.569861 8.831241 41 H 7.503731 8.288941 8.208076 7.354528 6.493002 42 H 4.066161 5.018157 5.097509 4.181088 2.926764 43 H 4.458999 5.692765 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791940 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691875 4.221585 32 H 6.597224 7.805642 9.842517 10.005947 11.351716 33 H 4.647220 5.271729 6.603626 7.213376 8.658352 34 H 3.873508 4.588189 6.223208 6.566514 7.935178 35 H 6.005752 7.061189 9.142919 8.881062 9.915807 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202623 4.841461 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623393 3.405004 41 H 4.477393 3.778480 4.072636 2.667571 2.149537 42 H 2.693372 3.888244 6.088097 5.900046 7.096269 43 H 2.770794 3.486503 5.206103 5.384979 6.700192 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487278 13.738750 13.958786 12.959239 11.629358 33 H 9.507319 10.859016 11.417959 10.729574 9.360931 34 H 8.931279 10.212946 10.598113 9.781308 8.437592 35 H 11.153799 12.180435 12.100554 10.974773 9.830290 36 H 6.252465 7.325327 7.314266 6.223372 4.923585 37 H 2.884847 4.218158 5.266998 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300283 9.451317 9.560333 8.541185 7.253269 43 H 7.709319 8.960040 9.317223 8.507818 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836662 4.164461 0.000000 34 H 11.984396 5.223665 3.852403 0.000000 35 H 13.307634 6.126665 7.329455 4.260472 0.000000 36 H 8.631986 6.781975 5.425846 4.510787 5.821474 37 H 6.598436 10.681440 7.212174 6.970579 10.069960 38 H 4.576431 12.486815 9.236118 8.839439 11.426819 39 H 2.672284 14.623208 11.575157 11.020814 13.142630 40 H 2.674148 13.303341 11.360268 10.304010 11.101891 41 H 4.593631 10.882855 8.935064 7.895914 8.978532 42 H 10.884165 4.586841 3.829284 4.541553 6.136275 43 H 10.692077 5.131896 2.758260 4.519568 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210971 0.000000 39 H 8.326295 4.658963 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805206 4.303146 4.959297 2.478228 42 H 2.668504 7.061967 8.473743 10.384851 8.879255 43 H 3.314898 6.033913 7.671998 9.782374 9.039692 41 42 43 41 H 0.000000 42 H 6.513179 0.000000 43 H 6.669754 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167492 0.0585084 0.0553871 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 2805.6467389111 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000062 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2839 1371. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0070 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 0.000000200 0.000000068 0.000000164 2 9 -0.000001538 -0.000000430 0.000000725 3 9 -0.000000545 -0.000000201 -0.000000437 4 8 -0.000000571 -0.000000133 -0.000000015 5 1 -0.000000578 -0.000000175 0.000000269 6 7 -0.000001509 -0.000000477 -0.000000702 7 7 -0.000001202 -0.000000416 -0.000000824 8 7 -0.000000997 -0.000000336 -0.000000665 9 7 0.000000518 0.000000183 0.000000081 10 7 0.000002561 0.000000831 0.000000496 11 6 -0.000001543 -0.000000585 -0.000000842 12 6 -0.000001147 -0.000000416 -0.000000666 13 6 -0.000000583 -0.000000218 -0.000000634 14 6 -0.000000449 -0.000000258 -0.000000189 15 6 -0.000000806 -0.000000162 -0.000000030 16 6 -0.000001023 -0.000000334 0.000000304 17 6 -0.000001260 -0.000000364 0.000000440 18 6 -0.000001240 -0.000000295 0.000000367 19 6 -0.000001010 -0.000000410 0.000000004 20 6 -0.000000788 -0.000000238 -0.000000153 21 6 -0.000000111 0.000000013 -0.000000162 22 6 0.000000152 0.000000004 0.000000037 23 6 0.000000668 0.000000213 0.000000297 24 6 0.000000818 0.000000253 0.000000213 25 6 0.000001133 0.000000385 0.000000271 26 6 0.000001435 0.000000478 0.000000427 27 6 0.000001794 0.000000545 0.000000460 28 6 0.000001887 0.000000615 0.000000401 29 6 0.000001636 0.000000533 0.000000224 30 6 0.000001247 0.000000411 0.000000202 31 6 0.000002262 0.000000739 0.000000478 32 1 -0.000001802 -0.000000619 -0.000000906 33 1 -0.000001008 -0.000000350 -0.000000519 34 1 -0.000001066 -0.000000303 0.000000385 35 1 -0.000001420 -0.000000420 0.000000487 36 1 -0.000000060 -0.000000025 -0.000000233 37 1 0.000000782 0.000000267 0.000000395 38 1 0.000001359 0.000000478 0.000000495 39 1 0.000002015 0.000000668 0.000000571 40 1 0.000001684 0.000000542 0.000000200 41 1 0.000001040 0.000000327 0.000000105 42 1 -0.000000538 -0.000000214 -0.000000790 43 1 -0.000000399 -0.000000174 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000791 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 0.000000021 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 23 24 25 50 DE= 3.05D-11 DEPred=-5.90D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00273 0.00343 0.00514 0.00668 Eigenvalues --- 0.01152 0.01488 0.01542 0.01706 0.01797 Eigenvalues --- 0.01830 0.01839 0.01914 0.02060 0.02075 Eigenvalues --- 0.02080 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02217 0.02259 Eigenvalues --- 0.02359 0.02408 0.02435 0.02470 0.02510 Eigenvalues --- 0.02523 0.03912 0.04823 0.04985 0.05509 Eigenvalues --- 0.05899 0.06308 0.06713 0.07111 0.07426 Eigenvalues --- 0.07762 0.08493 0.09317 0.11293 0.12746 Eigenvalues --- 0.14946 0.15673 0.15796 0.15906 0.15968 Eigenvalues --- 0.15995 0.16005 0.16008 0.16033 0.16096 Eigenvalues --- 0.16180 0.16258 0.18851 0.21537 0.22059 Eigenvalues --- 0.22682 0.23007 0.23205 0.23707 0.23773 Eigenvalues --- 0.23873 0.23978 0.24215 0.24752 0.24989 Eigenvalues --- 0.25101 0.25186 0.25689 0.25867 0.26272 Eigenvalues --- 0.27654 0.28511 0.32173 0.33260 0.34320 Eigenvalues --- 0.34487 0.34797 0.34979 0.35250 0.35334 Eigenvalues --- 0.35368 0.35392 0.35449 0.35539 0.35818 Eigenvalues --- 0.35873 0.35959 0.36293 0.36968 0.40014 Eigenvalues --- 0.40786 0.40833 0.41251 0.41989 0.42514 Eigenvalues --- 0.43188 0.44124 0.44872 0.45699 0.45900 Eigenvalues --- 0.46650 0.46742 0.46883 0.47529 0.48660 Eigenvalues --- 0.49422 0.51040 0.51785 0.52455 0.52519 Eigenvalues --- 0.53584 0.54002 0.54471 0.56061 0.57349 Eigenvalues --- 0.59922 0.65772 1.26830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.76393824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.72496655D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004839 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78166 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 -0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01770 0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09279 -0.00000 0.00000 -0.00007 -0.00007 -3.09286 D80 0.04962 -0.00000 0.00000 -0.00007 -0.00007 0.04955 D81 0.05909 -0.00000 0.00000 -0.00007 -0.00007 0.05902 D82 -3.08170 -0.00000 0.00000 -0.00007 -0.00007 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.907610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357229 7.722668 2 9 0 -0.350058 7.417844 1.469983 3 9 0 2.952521 10.149519 4.814062 4 8 0 2.729997 5.925612 5.047771 5 1 0 1.785375 5.732426 4.980165 6 7 0 5.158021 6.088399 1.631708 7 7 0 4.905982 8.150196 2.525432 8 7 0 4.745918 7.199260 3.470930 9 7 0 1.882808 7.727773 8.746261 10 7 0 -0.105444 9.146822 15.942421 11 6 0 5.151548 7.433791 1.444380 12 6 0 4.894514 5.980130 2.920722 13 6 0 4.414283 7.548994 4.828286 14 6 0 2.914486 7.317069 5.135129 15 6 0 2.014347 8.094508 4.123226 16 6 0 1.193764 7.391083 3.236259 17 6 0 0.433750 8.105496 2.322847 18 6 0 0.417030 9.501031 2.306728 19 6 0 1.256509 10.198833 3.160287 20 6 0 2.045249 9.486300 4.024102 21 6 0 2.562820 7.842212 6.470925 22 6 0 2.206218 7.121747 7.593400 23 6 0 1.769308 5.504716 9.340530 24 6 0 1.643074 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069851 6.427779 12.128660 27 6 0 0.715856 6.893175 13.384861 28 6 0 0.558394 8.268920 13.596044 29 6 0 0.758905 9.171527 12.542653 30 6 0 1.112148 8.695784 11.291344 31 6 0 0.192348 8.753062 14.890455 32 1 0 5.339367 7.900553 0.486717 33 1 0 4.803779 5.067525 3.491686 34 1 0 1.168459 6.308335 3.198769 35 1 0 -0.298966 9.996172 1.650174 36 1 0 2.576853 8.920258 6.596042 37 1 0 1.618866 4.621665 9.947171 38 1 0 1.191241 5.359515 11.987049 39 1 0 0.562114 6.197523 14.202276 40 1 0 0.636615 10.236030 12.709973 41 1 0 1.268641 9.385524 10.469706 42 1 0 4.668213 8.597181 4.970393 43 1 0 4.999000 6.932075 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668554 5.611088 4.194197 4.765881 7 N 6.490828 5.410755 3.612635 4.005731 4.648604 8 N 5.286665 5.479101 3.704633 2.858766 3.632383 9 N 2.601584 7.617478 4.740393 4.200517 4.263142 10 N 9.340414 14.577402 11.584339 11.709369 11.636337 11 C 7.241334 5.501689 4.854447 4.595970 5.169869 12 C 5.541091 5.628250 4.973920 3.035200 3.737567 13 C 4.252238 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372412 6.592655 4.419034 4.366336 24 C 2.560235 8.511617 6.059291 4.890798 4.877583 25 C 3.989376 9.734740 7.067202 6.350158 6.313071 26 C 4.673062 10.798323 8.420163 7.290217 7.217789 27 C 6.051787 11.973962 9.437427 8.631339 8.551615 28 C 6.758064 12.189790 9.294713 9.125784 9.064913 29 C 6.313454 11.265400 8.093178 8.402050 8.370919 30 C 5.006615 10.011509 6.888795 7.019508 7.004691 31 C 8.181813 13.497633 10.540510 10.550478 10.482167 32 H 8.287288 5.793908 5.429623 5.613592 6.125578 33 H 4.976094 6.014426 5.567989 2.730986 3.430514 34 H 4.736629 2.554526 4.532852 2.450242 1.971200 35 H 8.040085 2.585122 4.539369 6.106369 5.797659 36 H 3.755797 6.091021 2.197193 3.374686 3.660570 37 H 2.414108 9.141006 7.660588 5.190281 5.092412 38 H 4.382217 10.826865 8.803294 7.130345 7.041909 39 H 6.736183 12.823126 10.462834 9.411622 9.314506 40 H 7.149969 11.629836 8.228992 9.037217 9.019536 41 H 4.964070 9.353447 5.950247 6.595752 6.614167 42 H 4.915410 6.231111 2.319006 3.301507 4.064194 43 H 3.896828 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929411 6.025433 0.000000 10 N 15.551672 14.356992 13.522825 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103924 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484954 3.304179 2.947616 4.639423 12.053806 16 C 4.470672 3.855139 3.565062 5.563116 12.892521 17 C 5.183154 4.477042 4.553478 6.595657 13.669963 18 C 5.880366 4.692897 5.039126 6.838167 13.650295 19 C 5.869754 4.233038 4.611932 6.140154 12.897464 20 C 5.192170 3.494994 3.581922 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896677 23 C 8.440972 7.955052 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280154 9.321205 8.355438 2.435642 5.383634 26 C 11.270063 10.483540 9.437422 3.713692 4.829004 27 C 12.590358 11.707453 10.706125 4.855403 3.506361 28 C 13.002176 11.894286 11.008971 5.056412 2.591694 29 C 12.161687 10.889724 10.103577 4.214283 3.508009 30 C 10.792409 9.567238 8.752299 2.829913 4.828922 31 C 14.406690 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991495 34 H 4.291930 4.220772 3.696760 5.770595 13.117945 35 H 6.711909 5.591528 6.048862 7.762745 14.318769 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706705 38 H 11.113043 10.540844 9.409818 4.073036 5.627614 39 H 13.384822 12.610742 11.561552 5.818420 3.488854 40 H 12.663882 11.238464 10.557853 4.853386 3.490808 41 H 10.203358 8.824272 8.115052 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978117 43 H 3.976959 3.229450 2.076830 4.559115 11.819213 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769876 2.560154 1.561604 0.000000 16 C 4.344734 3.973148 3.596002 2.563604 1.398168 17 C 4.845670 4.977253 4.736198 3.832049 2.395783 18 C 5.237632 5.729013 5.113388 4.359682 2.798106 19 C 5.075542 5.575834 4.446954 3.866969 2.435109 20 C 4.529554 4.650697 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825159 5.510367 3.564260 2.565715 3.609042 23 C 8.803981 7.155898 5.615631 4.720324 5.829865 24 C 9.012555 7.591864 5.670038 4.785938 5.750575 25 C 10.377630 9.017457 6.990921 6.156748 7.027544 26 C 11.481558 9.980710 8.107886 7.287181 8.231466 27 C 12.749224 11.304558 9.344701 8.548201 9.429060 28 C 13.017582 11.747467 9.605193 8.834267 9.585640 29 C 12.061787 10.948508 8.689411 7.934542 8.580377 30 C 10.717839 9.578537 7.347811 6.561117 7.249649 31 C 14.392050 13.155761 10.978241 10.229297 10.940138 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164420 34 H 4.495502 3.750802 3.837961 2.795647 2.181871 35 H 6.026297 6.686936 6.189006 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870596 6.525841 5.665650 6.792303 38 H 11.451399 9.813139 8.150442 7.331467 8.366445 39 H 13.614521 12.086787 10.224352 9.433992 10.358320 40 H 12.455953 11.492250 9.143955 8.431328 8.956366 41 H 10.017123 9.040510 6.715171 5.953573 6.519249 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481325 5.646958 6.067214 5.479315 4.284496 23 C 6.414963 7.602346 8.202046 7.777731 6.647824 24 C 6.527164 7.604939 7.972615 7.379528 6.293723 25 C 7.832803 8.820431 9.069038 8.415444 7.410133 26 C 8.945284 9.968618 10.312197 9.730745 8.717213 27 C 10.172041 11.131822 11.384869 10.759256 9.803845 28 C 10.416305 11.275071 11.357232 10.635645 9.762930 29 C 9.485149 10.280399 10.246932 9.451548 8.620874 30 C 8.160471 9.013468 9.047371 8.270071 7.369423 31 C 11.776167 12.586596 12.607939 11.866741 11.047557 32 H 5.000557 5.241989 5.486654 5.394423 5.087131 33 H 4.300741 5.449093 6.348517 6.246861 5.236270 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272326 8.465926 9.144889 8.791922 7.676537 38 H 8.983518 10.075268 10.557470 10.066528 9.009340 39 H 11.048850 12.032360 12.346590 11.765126 10.798656 40 H 9.907340 10.605316 10.431488 9.569856 8.831234 41 H 7.503743 8.288958 8.208093 7.354537 6.493003 42 H 4.066164 5.018160 5.097510 4.181088 2.926762 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019099 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647219 5.271737 6.603645 7.213393 8.658371 34 H 3.873503 4.588177 6.223187 6.566493 7.935153 35 H 6.005747 7.061175 9.142894 8.881034 9.915771 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202632 4.841466 2.712805 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651581 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096283 43 H 2.770798 3.486517 5.206128 5.385004 6.700218 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487301 13.738769 13.958791 12.959229 11.629348 33 H 9.507357 10.859053 11.417980 10.729578 9.360933 34 H 8.931235 10.212902 10.598084 9.781297 8.437585 35 H 11.153733 12.180366 12.100506 10.974754 9.830280 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218163 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300319 9.451350 9.560345 8.541176 7.253256 43 H 7.709374 8.960091 9.317249 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836683 4.164461 0.000000 34 H 11.984365 5.223683 3.852398 0.000000 35 H 13.307583 6.126667 7.329443 4.260471 0.000000 36 H 8.631983 6.781971 5.425843 4.510785 5.821471 37 H 6.598443 10.681453 7.212195 6.970556 10.069933 38 H 4.576430 12.486852 9.236173 8.839381 11.426735 39 H 2.672284 14.623236 11.575205 11.020758 13.142544 40 H 2.674149 13.303320 11.360260 10.304011 11.101891 41 H 4.593631 10.882832 8.935048 7.895926 8.978553 42 H 10.884177 4.586839 3.829285 4.541557 6.136276 43 H 10.692104 5.131896 2.758264 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210970 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547972 6.333955 4.960909 4.306049 0.000000 41 H 4.114993 4.805211 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473799 10.384896 8.879228 43 H 3.314898 6.033937 7.672078 9.782442 9.039674 41 42 43 41 H 0.000000 42 H 6.513142 0.000000 43 H 6.669720 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471127676 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000070 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2893 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 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 0.000000182 0.000000076 0.000000229 2 9 -0.000001517 -0.000000425 0.000000700 3 9 -0.000000537 -0.000000216 -0.000000458 4 8 -0.000000491 -0.000000206 -0.000000037 5 1 -0.000000610 -0.000000146 0.000000273 6 7 -0.000001515 -0.000000556 -0.000000745 7 7 -0.000001209 -0.000000453 -0.000000833 8 7 -0.000000970 -0.000000391 -0.000000737 9 7 0.000000537 0.000000142 0.000000021 10 7 0.000002583 0.000000820 0.000000477 11 6 -0.000001554 -0.000000464 -0.000000805 12 6 -0.000001114 -0.000000359 -0.000000542 13 6 -0.000000639 -0.000000252 -0.000000578 14 6 -0.000000556 -0.000000052 -0.000000220 15 6 -0.000000689 -0.000000401 0.000000115 16 6 -0.000001061 -0.000000261 0.000000252 17 6 -0.000001298 -0.000000333 0.000000454 18 6 -0.000001258 -0.000000493 0.000000271 19 6 -0.000001019 -0.000000191 0.000000041 20 6 -0.000000756 -0.000000213 -0.000000113 21 6 -0.000000133 -0.000000094 -0.000000156 22 6 0.000000190 0.000000126 0.000000077 23 6 0.000000611 0.000000226 0.000000257 24 6 0.000000710 0.000000253 0.000000265 25 6 0.000001208 0.000000389 0.000000254 26 6 0.000001463 0.000000491 0.000000364 27 6 0.000001820 0.000000646 0.000000468 28 6 0.000001909 0.000000589 0.000000333 29 6 0.000001580 0.000000509 0.000000291 30 6 0.000001256 0.000000359 0.000000173 31 6 0.000002227 0.000000767 0.000000519 32 1 -0.000001788 -0.000000626 -0.000000943 33 1 -0.000001009 -0.000000352 -0.000000518 34 1 -0.000001077 -0.000000315 0.000000396 35 1 -0.000001459 -0.000000405 0.000000479 36 1 -0.000000064 -0.000000037 -0.000000222 37 1 0.000000814 0.000000278 0.000000434 38 1 0.000001411 0.000000434 0.000000439 39 1 0.000002029 0.000000663 0.000000581 40 1 0.000001666 0.000000535 0.000000199 41 1 0.000001022 0.000000334 0.000000083 42 1 -0.000000498 -0.000000211 -0.000000791 43 1 -0.000000395 -0.000000187 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 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 23 24 25 51 DE= -5.00D-12 DEPred=-8.91D-12 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00257 0.00372 0.00517 0.00682 Eigenvalues --- 0.01154 0.01491 0.01543 0.01706 0.01797 Eigenvalues --- 0.01829 0.01845 0.01925 0.02059 0.02075 Eigenvalues --- 0.02080 0.02130 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02186 0.02210 0.02217 0.02258 Eigenvalues --- 0.02359 0.02408 0.02434 0.02474 0.02510 Eigenvalues --- 0.02523 0.03923 0.04826 0.04983 0.05509 Eigenvalues --- 0.05933 0.06319 0.06721 0.07099 0.07430 Eigenvalues --- 0.07773 0.08493 0.09341 0.11297 0.12740 Eigenvalues --- 0.14920 0.15683 0.15811 0.15905 0.15978 Eigenvalues --- 0.15996 0.16006 0.16009 0.16033 0.16096 Eigenvalues --- 0.16190 0.16291 0.18919 0.21547 0.22060 Eigenvalues --- 0.22693 0.23003 0.23201 0.23714 0.23821 Eigenvalues --- 0.23878 0.23986 0.24236 0.24768 0.24993 Eigenvalues --- 0.25106 0.25194 0.25699 0.25865 0.26291 Eigenvalues --- 0.27651 0.28512 0.32185 0.33248 0.34330 Eigenvalues --- 0.34488 0.34826 0.34979 0.35252 0.35334 Eigenvalues --- 0.35368 0.35391 0.35449 0.35539 0.35820 Eigenvalues --- 0.35881 0.35959 0.36386 0.37087 0.40059 Eigenvalues --- 0.40819 0.40836 0.41248 0.41988 0.42515 Eigenvalues --- 0.43198 0.44168 0.44885 0.45709 0.45931 Eigenvalues --- 0.46650 0.46746 0.46894 0.47526 0.48704 Eigenvalues --- 0.49442 0.51058 0.51815 0.52454 0.52552 Eigenvalues --- 0.53644 0.54007 0.54468 0.56047 0.57333 Eigenvalues --- 0.59928 0.65735 1.26837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.40856850D-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: 0.42353 0.57647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002723 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 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1.95703 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 0.00000 2.07192 A31 2.13924 -0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 -0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 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0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00001 0.00000 -0.00001 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 -0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00004 0.00000 0.00004 -3.09281 D80 0.04955 0.00000 0.00004 0.00000 0.00004 0.04959 D81 0.05902 0.00000 0.00004 0.00000 0.00004 0.05906 D82 -3.08177 0.00000 0.00004 0.00000 0.00004 -3.08173 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000027 0.000004 NO Predicted change in Energy=-1.157276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357230 7.722664 2 9 0 -0.350045 7.417864 1.469962 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729980 5.925614 5.047767 5 1 0 1.785357 5.732433 4.980160 6 7 0 5.158024 6.088385 1.631719 7 7 0 4.905986 8.150184 2.525439 8 7 0 4.745917 7.199250 3.470938 9 7 0 1.882800 7.727775 8.746260 10 7 0 -0.105427 9.146815 15.942429 11 6 0 5.151555 7.433776 1.444389 12 6 0 4.894512 5.980119 2.920733 13 6 0 4.414277 7.548987 4.828292 14 6 0 2.914476 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193766 7.391094 3.236248 17 6 0 0.433760 8.105512 2.322832 18 6 0 0.417045 9.501047 2.306716 19 6 0 1.256522 10.198844 3.160281 20 6 0 2.045255 9.486306 4.024099 21 6 0 2.562808 7.842213 6.470923 22 6 0 2.206205 7.121749 7.593397 23 6 0 1.769295 5.504717 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069898 6.427781 12.128671 27 6 0 0.715907 6.893175 13.384874 28 6 0 0.558402 8.268917 13.596048 29 6 0 0.758865 9.171522 12.542647 30 6 0 1.112104 8.695780 11.291336 31 6 0 0.192360 8.753057 14.890462 32 1 0 5.339378 7.900536 0.486725 33 1 0 4.803774 5.067515 3.491698 34 1 0 1.168457 6.308347 3.198755 35 1 0 -0.298945 9.996192 1.650159 36 1 0 2.576845 8.920260 6.596040 37 1 0 1.618849 4.621667 9.947168 38 1 0 1.191325 5.359521 11.987067 39 1 0 0.562203 6.197524 14.202298 40 1 0 0.636541 10.236022 12.709960 41 1 0 1.268560 9.385520 10.469690 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998987 6.932065 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810320 5.668554 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612640 4.005728 4.648602 8 N 5.286659 5.479099 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740392 4.200518 4.263143 10 N 9.340413 14.577428 11.584342 11.709369 11.636340 11 C 7.241328 5.501682 4.854453 4.595968 5.169868 12 C 5.541084 5.628253 4.973925 3.035201 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642180 4.177210 2.860999 2.989368 23 C 1.680854 8.372427 6.592654 4.419034 4.366339 24 C 2.560235 8.511632 6.059291 4.890798 4.877585 25 C 3.989375 9.734759 7.067201 6.350158 6.313074 26 C 4.673061 10.798361 8.420160 7.290216 7.217798 27 C 6.051785 11.974000 9.437426 8.631339 8.551623 28 C 6.758063 12.189813 9.294715 9.125783 9.064915 29 C 6.313454 11.265405 8.093183 8.402050 8.370916 30 C 5.006614 10.011510 6.888799 7.019508 7.004686 31 C 8.181812 13.497658 10.540512 10.550478 10.482170 32 H 8.287282 5.793899 5.429629 5.613589 6.125577 33 H 4.976087 6.014433 5.567994 2.730990 3.430521 34 H 4.736636 2.554526 4.532851 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141022 7.660587 5.190281 5.092415 38 H 4.382215 10.826916 8.803288 7.130344 7.041923 39 H 6.736181 12.823175 10.462831 9.411622 9.314518 40 H 7.149969 11.629829 8.228999 9.037218 9.019529 41 H 4.964070 9.353430 5.950254 6.595752 6.614156 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639428 12.053815 16 C 4.470672 3.855133 3.565061 5.563124 12.892536 17 C 5.183157 4.477036 4.553477 6.595667 13.669984 18 C 5.880371 4.692895 5.039128 6.838176 13.650316 19 C 5.869761 4.233039 4.611936 6.140159 12.897479 20 C 5.192175 3.494995 3.581926 5.041589 12.115580 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440964 7.955046 6.795866 2.303915 7.769463 24 C 8.857026 8.010926 6.990613 1.335865 6.853910 25 C 10.280148 9.321200 8.355432 2.435643 5.383634 26 C 11.270048 10.483526 9.437406 3.713691 4.829004 27 C 12.590343 11.707440 10.706110 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752303 2.829915 4.828922 31 C 14.406684 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291927 4.220764 3.696757 5.770604 13.117961 35 H 6.711916 5.591526 6.048864 7.762755 14.318794 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639636 3.340623 7.706701 38 H 11.113018 10.540822 9.409792 4.073033 5.627615 39 H 13.384802 12.610724 11.561531 5.818419 3.488854 40 H 12.663891 11.238476 10.557864 4.853389 3.490808 41 H 10.203370 8.824287 8.115067 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978111 43 H 3.976958 3.229451 2.076829 4.559107 11.819200 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845667 4.977258 4.736197 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866968 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803974 7.155889 5.615624 4.720324 5.829870 24 C 9.012550 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156748 7.027550 26 C 11.481544 9.980692 8.107867 7.287178 8.231478 27 C 12.749212 11.304542 9.344684 8.548200 9.429071 28 C 13.017578 11.747459 9.605187 8.834267 9.585648 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155753 10.978234 10.229298 10.940146 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495494 3.750803 3.837958 2.795647 2.181871 35 H 6.026298 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870588 6.525834 5.665650 6.792308 38 H 11.451377 9.813112 8.150414 7.331462 8.366459 39 H 13.614504 12.086765 10.224329 9.433990 10.358334 40 H 12.455964 11.492258 9.143967 8.431332 8.956367 41 H 10.017136 9.040522 6.715188 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202056 7.777737 6.647827 24 C 6.527174 7.604952 7.972626 7.379535 6.293727 25 C 7.832815 8.820446 9.069052 8.415454 7.410139 26 C 8.945307 9.968648 10.312225 9.730764 8.717223 27 C 10.172064 11.131853 11.384898 10.759275 9.803856 28 C 10.416320 11.275089 11.357251 10.635658 9.762939 29 C 9.485153 10.280403 10.246937 9.451552 8.620879 30 C 8.160473 9.013469 9.047373 8.270073 7.369425 31 C 11.776182 12.586616 12.607959 11.866755 11.047566 32 H 5.000551 5.241984 5.486654 5.394427 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272336 8.465938 9.144899 8.791929 7.676541 38 H 8.983548 10.075307 10.557507 10.066551 9.009351 39 H 11.048879 12.032399 12.346627 11.765151 10.798669 40 H 9.907338 10.605311 10.431484 9.569855 8.831236 41 H 7.503733 8.288945 8.208079 7.354529 6.493000 42 H 4.066162 5.018159 5.097510 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005951 11.351719 33 H 4.647220 5.271734 6.603636 7.213385 8.658362 34 H 3.873505 4.588183 6.223198 6.566503 7.935165 35 H 6.005749 7.061181 9.142905 8.881047 9.915787 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486510 5.206116 5.384992 6.700205 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487288 13.738759 13.958788 12.959234 11.629353 33 H 9.507337 10.859034 11.417970 10.729578 9.360933 34 H 8.931258 10.212925 10.598099 9.781301 8.437587 35 H 11.153766 12.180401 12.100528 10.974759 9.830280 36 H 6.252467 7.325328 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300299 9.451332 9.560339 8.541182 7.253265 43 H 7.709344 8.960064 9.317236 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836673 4.164461 0.000000 34 H 11.984380 5.223673 3.852403 0.000000 35 H 13.307606 6.126667 7.329452 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598440 10.681446 7.212185 6.970568 10.069945 38 H 4.576431 12.486832 9.236144 8.839413 11.426779 39 H 2.672284 14.623220 11.575180 11.020788 13.142589 40 H 2.674148 13.303332 11.360266 10.304008 11.101885 41 H 4.593631 10.882845 8.935058 7.895917 8.978536 42 H 10.884171 4.586840 3.829284 4.541555 6.136277 43 H 10.692090 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473768 10.384871 8.879244 43 H 3.314899 6.033925 7.672034 9.782405 9.039686 41 42 43 41 H 0.000000 42 H 6.513164 0.000000 43 H 6.669741 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469224576 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000040 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3315 3197. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0070 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 0.000000185 0.000000077 0.000000195 2 9 -0.000001533 -0.000000430 0.000000718 3 9 -0.000000525 -0.000000186 -0.000000432 4 8 -0.000000551 -0.000000168 -0.000000012 5 1 -0.000000582 -0.000000165 0.000000268 6 7 -0.000001509 -0.000000505 -0.000000740 7 7 -0.000001223 -0.000000466 -0.000000791 8 7 -0.000000973 -0.000000321 -0.000000699 9 7 0.000000520 0.000000179 0.000000056 10 7 0.000002564 0.000000830 0.000000496 11 6 -0.000001535 -0.000000543 -0.000000827 12 6 -0.000001154 -0.000000378 -0.000000602 13 6 -0.000000574 -0.000000229 -0.000000651 14 6 -0.000000502 -0.000000158 -0.000000201 15 6 -0.000000778 -0.000000260 -0.000000003 16 6 -0.000001027 -0.000000302 0.000000298 17 6 -0.000001271 -0.000000363 0.000000447 18 6 -0.000001256 -0.000000364 0.000000324 19 6 -0.000001015 -0.000000307 0.000000014 20 6 -0.000000788 -0.000000265 -0.000000141 21 6 -0.000000119 -0.000000043 -0.000000135 22 6 0.000000180 0.000000043 0.000000042 23 6 0.000000648 0.000000207 0.000000279 24 6 0.000000779 0.000000250 0.000000198 25 6 0.000001162 0.000000390 0.000000275 26 6 0.000001434 0.000000469 0.000000430 27 6 0.000001795 0.000000616 0.000000474 28 6 0.000001887 0.000000606 0.000000405 29 6 0.000001614 0.000000506 0.000000271 30 6 0.000001256 0.000000418 0.000000198 31 6 0.000002271 0.000000726 0.000000428 32 1 -0.000001798 -0.000000621 -0.000000918 33 1 -0.000001007 -0.000000359 -0.000000518 34 1 -0.000001066 -0.000000300 0.000000391 35 1 -0.000001429 -0.000000416 0.000000485 36 1 -0.000000063 -0.000000033 -0.000000231 37 1 0.000000797 0.000000275 0.000000415 38 1 0.000001380 0.000000456 0.000000463 39 1 0.000002019 0.000000669 0.000000562 40 1 0.000001682 0.000000536 0.000000196 41 1 0.000001037 0.000000326 0.000000095 42 1 -0.000000528 -0.000000220 -0.000000789 43 1 -0.000000404 -0.000000175 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 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 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 23 24 25 52 DE= -1.82D-12 DEPred=-1.16D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00270 0.00343 0.00515 0.00664 Eigenvalues --- 0.01148 0.01490 0.01543 0.01707 0.01797 Eigenvalues --- 0.01831 0.01839 0.01913 0.02061 0.02075 Eigenvalues --- 0.02081 0.02133 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02185 0.02210 0.02217 0.02260 Eigenvalues --- 0.02361 0.02408 0.02439 0.02471 0.02510 Eigenvalues --- 0.02523 0.03914 0.04821 0.04989 0.05508 Eigenvalues --- 0.05891 0.06309 0.06716 0.07120 0.07428 Eigenvalues --- 0.07771 0.08493 0.09317 0.11324 0.12752 Eigenvalues --- 0.14979 0.15668 0.15794 0.15907 0.15969 Eigenvalues --- 0.15995 0.16005 0.16008 0.16034 0.16097 Eigenvalues --- 0.16184 0.16256 0.18855 0.21528 0.22060 Eigenvalues --- 0.22685 0.23008 0.23221 0.23698 0.23786 Eigenvalues --- 0.23866 0.23986 0.24217 0.24748 0.24990 Eigenvalues --- 0.25105 0.25192 0.25720 0.25868 0.26277 Eigenvalues --- 0.27653 0.28514 0.32184 0.33327 0.34317 Eigenvalues --- 0.34502 0.34793 0.34980 0.35248 0.35335 Eigenvalues --- 0.35368 0.35391 0.35449 0.35539 0.35819 Eigenvalues --- 0.35874 0.35969 0.36313 0.36956 0.40021 Eigenvalues --- 0.40772 0.40855 0.41250 0.41989 0.42516 Eigenvalues --- 0.43193 0.44138 0.44851 0.45695 0.45905 Eigenvalues --- 0.46654 0.46748 0.46890 0.47541 0.48663 Eigenvalues --- 0.49441 0.51063 0.51795 0.52460 0.52518 Eigenvalues --- 0.53603 0.53989 0.54476 0.56014 0.57342 Eigenvalues --- 0.59935 0.65847 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.49000665D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.40694526D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 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0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05906 -0.00000 0.00000 -0.00004 -0.00004 0.05902 D82 -3.08173 -0.00000 0.00000 -0.00004 -0.00004 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.330366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357229 7.722668 2 9 0 -0.350057 7.417846 1.469982 3 9 0 2.952522 10.149519 4.814062 4 8 0 2.729996 5.925612 5.047770 5 1 0 1.785374 5.732426 4.980164 6 7 0 5.158023 6.088398 1.631709 7 7 0 4.905982 8.150195 2.525433 8 7 0 4.745919 7.199259 3.470931 9 7 0 1.882807 7.727774 8.746260 10 7 0 -0.105442 9.146821 15.942421 11 6 0 5.151549 7.433790 1.444381 12 6 0 4.894516 5.980129 2.920723 13 6 0 4.414283 7.548994 4.828287 14 6 0 2.914485 7.317069 5.135128 15 6 0 2.014348 8.094508 4.123226 16 6 0 1.193764 7.391084 3.236259 17 6 0 0.433750 8.105498 2.322846 18 6 0 0.417030 9.501032 2.306728 19 6 0 1.256509 10.198834 3.160288 20 6 0 2.045249 9.486300 4.024102 21 6 0 2.562819 7.842212 6.470925 22 6 0 2.206216 7.121748 7.593399 23 6 0 1.769306 5.504716 9.340529 24 6 0 1.643073 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069855 6.427780 12.128661 27 6 0 0.715860 6.893175 13.384861 28 6 0 0.558395 8.268920 13.596044 29 6 0 0.758903 9.171527 12.542653 30 6 0 1.112145 8.695784 11.291343 31 6 0 0.192349 8.753062 14.890456 32 1 0 5.339367 7.900551 0.486717 33 1 0 4.803782 5.067524 3.491688 34 1 0 1.168458 6.308336 3.198768 35 1 0 -0.298966 9.996173 1.650175 36 1 0 2.576853 8.920258 6.596041 37 1 0 1.618863 4.621665 9.947170 38 1 0 1.191246 5.359516 11.987050 39 1 0 0.562121 6.197523 14.202278 40 1 0 0.636610 10.236029 12.709972 41 1 0 1.268635 9.385524 10.469705 42 1 0 4.668213 8.597180 4.970394 43 1 0 4.999000 6.932074 5.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668556 5.611088 4.194197 4.765881 7 N 6.490827 5.410754 3.612635 4.005730 4.648603 8 N 5.286665 5.479101 3.704634 2.858766 3.632383 9 N 2.601584 7.617478 4.740393 4.200518 4.263143 10 N 9.340414 14.577404 11.584339 11.709369 11.636338 11 C 7.241333 5.501689 4.854448 4.595969 5.169868 12 C 5.541091 5.628252 4.973921 3.035201 3.737568 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064263 4.818923 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372412 6.592655 4.419034 4.366337 24 C 2.560235 8.511617 6.059291 4.890799 4.877584 25 C 3.989376 9.734741 7.067201 6.350158 6.313072 26 C 4.673062 10.798325 8.420162 7.290216 7.217790 27 C 6.051786 11.973964 9.437427 8.631339 8.551616 28 C 6.758064 12.189791 9.294713 9.125784 9.064914 29 C 6.313454 11.265400 8.093179 8.402050 8.370919 30 C 5.006615 10.011508 6.888795 7.019508 7.004691 31 C 8.181813 13.497634 10.540510 10.550478 10.482168 32 H 8.287287 5.793907 5.429623 5.613591 6.125577 33 H 4.976094 6.014430 5.567990 2.730988 3.430516 34 H 4.736629 2.554526 4.532852 2.450243 1.971200 35 H 8.040084 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141007 7.660588 5.190281 5.092413 38 H 4.382216 10.826868 8.803293 7.130345 7.041910 39 H 6.736182 12.823128 10.462833 9.411622 9.314507 40 H 7.149969 11.629835 8.228993 9.037218 9.019536 41 H 4.964070 9.353445 5.950248 6.595752 6.614167 42 H 4.915410 6.231112 2.319007 3.301507 4.064194 43 H 3.896828 6.723816 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484955 3.304178 2.947616 4.639423 12.053807 16 C 4.470673 3.855138 3.565063 5.563116 12.892522 17 C 5.183156 4.477041 4.553479 6.595657 13.669964 18 C 5.880369 4.692897 5.039128 6.838167 13.650295 19 C 5.869757 4.233038 4.611933 6.140153 12.897464 20 C 5.192171 3.494994 3.581923 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896677 23 C 8.440972 7.955051 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280154 9.321204 8.355437 2.435642 5.383634 26 C 11.270062 10.483538 9.437421 3.713692 4.829004 27 C 12.590356 11.707451 10.706124 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161687 10.889724 10.103577 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828922 31 C 14.406690 13.246720 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991494 34 H 4.291931 4.220771 3.696761 5.770595 13.117946 35 H 6.711913 5.591529 6.048863 7.762744 14.318769 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706704 38 H 11.113040 10.540842 9.409816 4.073036 5.627614 39 H 13.384820 12.610740 11.561550 5.818419 3.488854 40 H 12.663883 11.238464 10.557854 4.853387 3.490808 41 H 10.203360 8.824273 8.115054 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978116 43 H 3.976959 3.229450 2.076829 4.559114 11.819211 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344734 3.973150 3.596003 2.563604 1.398168 17 C 4.845670 4.977256 4.736198 3.832049 2.395783 18 C 5.237634 5.729016 5.113389 4.359682 2.798106 19 C 5.075543 5.575837 4.446955 3.866969 2.435109 20 C 4.529554 4.650699 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803980 7.155897 5.615631 4.720324 5.829865 24 C 9.012554 7.591864 5.670037 4.785938 5.750574 25 C 10.377629 9.017456 6.990920 6.156748 7.027544 26 C 11.481556 9.980708 8.107884 7.287180 8.231467 27 C 12.749223 11.304557 9.344699 8.548201 9.429060 28 C 13.017581 11.747467 9.605193 8.834267 9.585640 29 C 12.061788 10.948509 8.689411 7.934543 8.580377 30 C 10.717839 9.578537 7.347812 6.561117 7.249649 31 C 14.392049 13.155760 10.978240 10.229297 10.940138 32 H 1.081786 3.132140 4.452932 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366124 4.164423 34 H 4.495501 3.750804 3.837961 2.795647 2.181871 35 H 6.026299 6.686939 6.189007 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627323 7.870596 6.525840 5.665650 6.792303 38 H 11.451397 9.813136 8.150440 7.331466 8.366446 39 H 13.614520 12.086785 10.224350 9.433992 10.358321 40 H 12.455953 11.492251 9.143956 8.431329 8.956366 41 H 10.017124 9.040512 6.715173 5.953573 6.519249 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481325 5.646958 6.067213 5.479314 4.284495 23 C 6.414963 7.602345 8.202045 7.777730 6.647823 24 C 6.527164 7.604939 7.972615 7.379527 6.293722 25 C 7.832803 8.820431 9.069038 8.415444 7.410133 26 C 8.945285 9.968619 10.312198 9.730745 8.717213 27 C 10.172042 11.131824 11.384869 10.759256 9.803846 28 C 10.416306 11.275071 11.357232 10.635644 9.762930 29 C 9.485149 10.280398 10.246931 9.451547 8.620874 30 C 8.160471 9.013467 9.047370 8.270070 7.369422 31 C 11.776168 12.586597 12.607940 11.866741 11.047557 32 H 5.000556 5.241989 5.486655 5.394424 5.087131 33 H 4.300745 5.449096 6.348521 6.246864 5.236272 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686611 37 H 7.272326 8.465926 9.144888 8.791922 7.676536 38 H 8.983519 10.075269 10.557471 10.066528 9.009340 39 H 11.048852 12.032362 12.346591 11.765127 10.798656 40 H 9.907340 10.605315 10.431487 9.569855 8.831234 41 H 7.503742 8.288957 8.208091 7.354536 6.493002 42 H 4.066164 5.018161 5.097511 4.181089 2.926763 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842528 10.005954 11.351722 33 H 4.647220 5.271738 6.603645 7.213393 8.658371 34 H 3.873503 4.588177 6.223187 6.566493 7.935154 35 H 6.005746 7.061174 9.142893 8.881033 9.915770 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057062 4.651580 3.403776 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088110 5.900059 7.096282 43 H 2.770798 3.486517 5.206127 5.385003 6.700217 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487299 13.738768 13.958790 12.959229 11.629348 33 H 9.507356 10.859051 11.417979 10.729578 9.360933 34 H 8.931236 10.212903 10.598085 9.781298 8.437585 35 H 11.153733 12.180367 12.100506 10.974753 9.830278 36 H 6.252469 7.325329 7.314263 6.223365 4.923577 37 H 2.884850 4.218162 5.267004 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300317 9.451349 9.560345 8.541176 7.253257 43 H 7.709372 8.960089 9.317248 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984367 5.223681 3.852401 0.000000 35 H 13.307582 6.126669 7.329447 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598443 10.681452 7.212195 6.970557 10.069932 38 H 4.576430 12.486850 9.236171 8.839383 11.426736 39 H 2.672284 14.623234 11.575203 11.020760 13.142545 40 H 2.674149 13.303321 11.360261 10.304011 11.101889 41 H 4.593631 10.882833 8.935049 7.895926 8.978550 42 H 10.884176 4.586840 3.829285 4.541558 6.136278 43 H 10.692102 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326300 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473796 10.384894 8.879229 43 H 3.314898 6.033936 7.672075 9.782438 9.039675 41 42 43 41 H 0.000000 42 H 6.513143 0.000000 43 H 6.669722 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471002770 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2339 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3341 2671. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 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 0.000000186 0.000000071 0.000000195 2 9 -0.000001522 -0.000000425 0.000000710 3 9 -0.000000548 -0.000000214 -0.000000460 4 8 -0.000000524 -0.000000195 -0.000000035 5 1 -0.000000589 -0.000000151 0.000000273 6 7 -0.000001511 -0.000000545 -0.000000710 7 7 -0.000001212 -0.000000435 -0.000000835 8 7 -0.000000972 -0.000000381 -0.000000721 9 7 0.000000525 0.000000145 0.000000050 10 7 0.000002573 0.000000829 0.000000495 11 6 -0.000001549 -0.000000479 -0.000000822 12 6 -0.000001132 -0.000000396 -0.000000578 13 6 -0.000000616 -0.000000238 -0.000000593 14 6 -0.000000529 -0.000000113 -0.000000186 15 6 -0.000000726 -0.000000306 0.000000058 16 6 -0.000001055 -0.000000281 0.000000262 17 6 -0.000001294 -0.000000360 0.000000446 18 6 -0.000001259 -0.000000438 0.000000295 19 6 -0.000000999 -0.000000247 0.000000046 20 6 -0.000000758 -0.000000227 -0.000000117 21 6 -0.000000127 -0.000000074 -0.000000154 22 6 0.000000188 0.000000104 0.000000045 23 6 0.000000626 0.000000229 0.000000287 24 6 0.000000748 0.000000259 0.000000251 25 6 0.000001180 0.000000382 0.000000263 26 6 0.000001456 0.000000483 0.000000378 27 6 0.000001818 0.000000615 0.000000465 28 6 0.000001900 0.000000608 0.000000359 29 6 0.000001593 0.000000516 0.000000271 30 6 0.000001251 0.000000372 0.000000186 31 6 0.000002242 0.000000751 0.000000487 32 1 -0.000001792 -0.000000623 -0.000000933 33 1 -0.000001008 -0.000000343 -0.000000524 34 1 -0.000001071 -0.000000315 0.000000395 35 1 -0.000001449 -0.000000407 0.000000477 36 1 -0.000000064 -0.000000037 -0.000000228 37 1 0.000000803 0.000000279 0.000000422 38 1 0.000001401 0.000000453 0.000000453 39 1 0.000002026 0.000000663 0.000000581 40 1 0.000001670 0.000000534 0.000000198 41 1 0.000001027 0.000000332 0.000000085 42 1 -0.000000510 -0.000000212 -0.000000793 43 1 -0.000000401 -0.000000181 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 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 23 24 25 53 DE= -1.14D-11 DEPred=-2.33D-12 R= 4.88D+00 Trust test= 4.88D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00262 0.00362 0.00516 0.00678 Eigenvalues --- 0.01153 0.01493 0.01543 0.01706 0.01797 Eigenvalues --- 0.01832 0.01842 0.01924 0.02061 0.02075 Eigenvalues --- 0.02081 0.02131 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02186 0.02210 0.02217 0.02261 Eigenvalues --- 0.02362 0.02409 0.02438 0.02475 0.02511 Eigenvalues --- 0.02523 0.03925 0.04826 0.04986 0.05508 Eigenvalues --- 0.05923 0.06317 0.06722 0.07100 0.07432 Eigenvalues --- 0.07775 0.08493 0.09335 0.11291 0.12740 Eigenvalues --- 0.14927 0.15676 0.15807 0.15907 0.15977 Eigenvalues --- 0.15996 0.16005 0.16009 0.16035 0.16098 Eigenvalues --- 0.16191 0.16282 0.18907 0.21544 0.22060 Eigenvalues --- 0.22691 0.23005 0.23205 0.23706 0.23813 Eigenvalues --- 0.23876 0.23996 0.24230 0.24760 0.24993 Eigenvalues --- 0.25110 0.25199 0.25733 0.25868 0.26287 Eigenvalues --- 0.27655 0.28512 0.32183 0.33259 0.34325 Eigenvalues --- 0.34490 0.34814 0.34979 0.35250 0.35335 Eigenvalues --- 0.35368 0.35390 0.35449 0.35539 0.35821 Eigenvalues --- 0.35880 0.35963 0.36370 0.37021 0.40053 Eigenvalues --- 0.40822 0.40833 0.41244 0.41983 0.42517 Eigenvalues --- 0.43200 0.44132 0.44856 0.45697 0.45924 Eigenvalues --- 0.46652 0.46754 0.46899 0.47544 0.48691 Eigenvalues --- 0.49454 0.51046 0.51827 0.52455 0.52540 Eigenvalues --- 0.53642 0.53995 0.54468 0.55990 0.57326 Eigenvalues --- 0.59932 0.65741 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.61166085D-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= 6.64423550D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005520 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85450 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00001 -0.00001 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00002 0.00002 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00002 0.00002 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04955 0.00000 0.00000 0.00008 0.00008 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.270530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357233 7.722660 2 9 0 -0.350026 7.417884 1.469932 3 9 0 2.952525 10.149523 4.814068 4 8 0 2.729958 5.925617 5.047764 5 1 0 1.785334 5.732442 4.980155 6 7 0 5.158028 6.088369 1.631735 7 7 0 4.905992 8.150171 2.525449 8 7 0 4.745913 7.199239 3.470949 9 7 0 1.882788 7.727778 8.746259 10 7 0 -0.105404 9.146805 15.942441 11 6 0 5.151565 7.433761 1.444402 12 6 0 4.894507 5.980107 2.920747 13 6 0 4.414266 7.548981 4.828300 14 6 0 2.914461 7.317073 5.135125 15 6 0 2.014344 8.094521 4.123213 16 6 0 1.193768 7.391105 3.236232 17 6 0 0.433773 8.105528 2.322810 18 6 0 0.417064 9.501062 2.306695 19 6 0 1.256536 10.198855 3.160269 20 6 0 2.045258 9.486313 4.024093 21 6 0 2.562791 7.842216 6.470920 22 6 0 2.206188 7.121752 7.593395 23 6 0 1.769281 5.504720 9.340525 24 6 0 1.643058 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068374 26 6 0 1.069948 6.427783 12.128684 27 6 0 0.715964 6.893174 13.384889 28 6 0 0.558414 8.268912 13.596055 29 6 0 0.758826 9.171516 12.542643 30 6 0 1.112060 8.695777 11.291329 31 6 0 0.192378 8.753049 14.890472 32 1 0 5.339396 7.900517 0.486738 33 1 0 4.803762 5.067505 3.491714 34 1 0 1.168456 6.308358 3.198738 35 1 0 -0.298918 9.996211 1.650132 36 1 0 2.576829 8.920263 6.596038 37 1 0 1.618833 4.621670 9.947165 38 1 0 1.191413 5.359525 11.987086 39 1 0 0.562300 6.197524 14.202322 40 1 0 0.636467 10.236012 12.709950 41 1 0 1.268476 9.385515 10.469675 42 1 0 4.668205 8.597165 4.970408 43 1 0 4.998968 6.932056 5.514914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060351 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799028 4.440962 4.571709 0.966541 0.000000 6 N 6.810311 5.668549 5.611101 4.194195 4.765885 7 N 6.490815 5.410738 3.612647 4.005726 4.648602 8 N 5.286651 5.479094 3.704644 2.858765 3.632385 9 N 2.601584 7.617508 4.740392 4.200517 4.263145 10 N 9.340411 14.577467 11.584345 11.709368 11.636343 11 C 7.241320 5.501674 4.854462 4.595966 5.169869 12 C 5.541074 5.628250 4.973931 3.035201 3.737573 13 C 4.252225 5.830463 2.983238 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525865 3.617732 2.362308 2.463949 2.523136 16 C 5.027761 2.346025 3.632032 2.790911 2.478383 17 C 6.311352 1.347070 4.090036 4.177302 3.810477 18 C 7.048757 2.372390 3.624360 5.064262 4.818926 19 C 6.719223 3.629337 2.369359 4.898385 4.851851 20 C 5.545523 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802969 2.867179 2.393046 2.697771 22 C 1.769257 6.642193 4.177209 2.860998 2.989369 23 C 1.680854 8.372449 6.592653 4.419032 4.366342 24 C 2.560235 8.511656 6.059290 4.890797 4.877588 25 C 3.989375 9.734788 7.067202 6.350157 6.313077 26 C 4.673060 10.798409 8.420158 7.290214 7.217808 27 C 6.051784 11.974050 9.437425 8.631338 8.551632 28 C 6.758062 12.189847 9.294717 9.125783 9.064919 29 C 6.313453 11.265422 8.093188 8.402049 8.370913 30 C 5.006614 10.011521 6.888803 7.019507 7.004683 31 C 8.181811 13.497695 10.540515 10.550477 10.482174 32 H 8.287275 5.793888 5.429638 5.613587 6.125577 33 H 4.976075 6.014434 5.567999 2.730991 3.430525 34 H 4.736647 2.554527 4.532851 2.450241 1.971209 35 H 8.040104 2.585122 4.539369 6.106368 5.797662 36 H 3.755797 6.091026 2.197191 3.374685 3.660566 37 H 2.414110 9.141045 7.660587 5.190280 5.092419 38 H 4.382212 10.826976 8.803282 7.130341 7.041939 39 H 6.736180 12.823236 10.462828 9.411620 9.314531 40 H 7.149968 11.629834 8.229007 9.037218 9.019522 41 H 4.964070 9.353422 5.950262 6.595752 6.614146 42 H 4.915399 6.231106 2.319012 3.301507 4.064194 43 H 3.896806 6.723812 3.877010 2.525778 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001957 6.929405 6.025424 0.000000 10 N 15.551658 14.356986 13.522810 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516552 12 C 1.320120 2.205804 1.345766 6.786855 14.303552 13 C 3.592297 2.430298 1.440386 4.668056 12.103908 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484959 3.304175 2.947617 4.639436 12.053829 16 C 4.470669 3.855126 3.565058 5.563137 12.892559 17 C 5.183155 4.477030 4.553475 6.595683 13.670015 18 C 5.880373 4.692892 5.039128 6.838191 13.650349 19 C 5.869766 4.233041 4.611938 6.140171 12.897504 20 C 5.192180 3.494998 3.581929 5.041596 12.115594 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833581 4.842599 1.341995 8.896677 23 C 8.440953 7.955038 6.795856 2.303915 7.769461 24 C 8.857018 8.010920 6.990604 1.335865 6.853909 25 C 10.280139 9.321195 8.355423 2.435643 5.383633 26 C 11.270028 10.483510 9.437385 3.713690 4.829004 27 C 12.590325 11.707426 10.706091 4.855403 3.506361 28 C 13.002160 11.894278 11.008957 5.056413 2.591694 29 C 12.161690 10.889735 10.103583 4.214286 3.508009 30 C 10.792414 9.567250 8.752306 2.829916 4.828921 31 C 14.406676 13.246713 12.391711 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574145 13.991469 34 H 4.291920 4.220754 3.696750 5.770616 13.117983 35 H 6.711916 5.591523 6.048863 7.762773 14.318835 36 H 6.271086 4.752656 4.175288 2.554831 9.726301 37 H 9.155517 8.850854 7.639625 3.340622 7.706697 38 H 11.112990 10.540796 9.409762 4.073031 5.627615 39 H 13.384778 12.610704 11.561506 5.818418 3.488854 40 H 12.663898 11.238490 10.557873 4.853391 3.490808 41 H 10.203380 8.824303 8.115081 2.468934 5.647627 42 H 4.204845 2.496832 2.051490 4.771942 11.978103 43 H 3.976957 3.229451 2.076829 4.559094 11.819181 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344724 3.973149 3.595999 2.563603 1.398168 17 C 4.845661 4.977257 4.736195 3.832048 2.395783 18 C 5.237632 5.729021 5.113388 4.359681 2.798106 19 C 5.075549 5.575845 4.446956 3.866968 2.435109 20 C 4.529561 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825153 5.510359 3.564250 2.565714 3.609051 23 C 8.803965 7.155877 5.615614 4.720323 5.829878 24 C 9.012543 7.591847 5.670021 4.785937 5.750589 25 C 10.377619 9.017438 6.990904 6.156747 7.027561 26 C 11.481528 9.980670 8.107845 7.287176 8.231493 27 C 12.749198 11.304521 9.344664 8.548198 9.429087 28 C 13.017573 11.747448 9.605177 8.834268 9.585661 29 C 12.061796 10.948509 8.689416 7.934548 8.580388 30 C 10.717849 9.578540 7.347820 6.561122 7.249657 31 C 14.392042 13.155742 10.978225 10.229299 10.940160 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366128 4.164429 34 H 4.495485 3.750798 3.837955 2.795646 2.181870 35 H 6.026296 6.686944 6.189005 5.445068 3.883778 36 H 5.947967 5.246324 2.895080 2.195103 2.667040 37 H 9.627307 7.870575 6.525824 5.665649 6.792316 38 H 11.451352 9.813080 8.150381 7.331457 8.366476 39 H 13.614484 12.086738 10.224302 9.433987 10.358353 40 H 12.455975 11.492264 9.143977 8.431337 8.956372 41 H 10.017150 9.040532 6.715204 5.953582 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541319 4.669997 4.969576 4.268543 2.992968 22 C 4.481341 5.646975 6.067229 5.479325 4.284502 23 C 6.414987 7.602375 8.202073 7.777749 6.647834 24 C 6.527190 7.604971 7.972645 7.379548 6.293735 25 C 7.832833 8.820470 9.069076 8.415471 7.410149 26 C 8.945336 9.968687 10.312263 9.730790 8.717238 27 C 10.172093 11.131893 11.384937 10.759303 9.803871 28 C 10.416341 11.275118 11.357280 10.635680 9.762952 29 C 9.485164 10.280418 10.246953 9.451565 8.620888 30 C 8.160481 9.013479 9.047384 8.270082 7.369432 31 C 11.776204 12.586647 12.607991 11.866779 11.047580 32 H 5.000544 5.241977 5.486652 5.394430 5.087138 33 H 4.300749 5.449103 6.348529 6.246873 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849429 4.837394 3.896470 2.686612 37 H 7.272351 8.465957 9.144917 8.791941 7.676547 38 H 8.983584 10.075355 10.557552 10.066581 9.009367 39 H 11.048915 12.032448 12.346675 11.765183 10.798687 40 H 9.907342 10.605316 10.431491 9.569863 8.831243 41 H 7.503729 8.288939 8.208075 7.354528 6.493002 42 H 4.066160 5.018156 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621192 5.691875 4.221585 32 H 6.597224 7.805641 9.842515 10.005946 11.351714 33 H 4.647219 5.271728 6.603622 7.213372 8.658349 34 H 3.873509 4.588192 6.223212 6.566519 7.935183 35 H 6.005753 7.061192 9.142925 8.881069 9.915816 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202622 4.841460 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651579 3.403775 40 H 6.954601 6.192074 5.917891 4.623393 3.405004 41 H 4.477394 3.778480 4.072636 2.667572 2.149537 42 H 2.693371 3.888242 6.088094 5.900044 7.096267 43 H 2.770793 3.486501 5.206098 5.384975 6.700187 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487275 13.738747 13.958785 12.959240 11.629359 33 H 9.507312 10.859009 11.417955 10.729573 9.360931 34 H 8.931288 10.212955 10.598119 9.781311 8.437594 35 H 11.153812 12.180449 12.100564 10.974778 9.830294 36 H 6.252465 7.325326 7.314266 6.223373 4.923586 37 H 2.884847 4.218157 5.266997 5.308222 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300276 9.451311 9.560330 8.541187 7.253271 43 H 7.709309 8.960030 9.317217 8.507818 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836658 4.164461 0.000000 34 H 11.984402 5.223663 3.852402 0.000000 35 H 13.307645 6.126663 7.329455 4.260472 0.000000 36 H 8.631987 6.781976 5.425846 4.510788 5.821475 37 H 6.598435 10.681438 7.212170 6.970583 10.069966 38 H 4.576431 12.486809 9.236108 8.839450 11.426835 39 H 2.672284 14.623203 11.575149 11.020824 13.142648 40 H 2.674148 13.303345 11.360269 10.304011 11.101893 41 H 4.593631 10.882860 8.935066 7.895912 8.978531 42 H 10.884162 4.586841 3.829284 4.541551 6.136275 43 H 10.692072 5.131896 2.758260 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607694 2.210972 0.000000 39 H 8.326295 4.658963 2.450570 0.000000 40 H 6.547986 6.333946 4.960910 4.306049 0.000000 41 H 4.115010 4.805204 4.303146 4.959297 2.478228 42 H 2.668505 7.061965 8.473734 10.384843 8.879259 43 H 3.314898 6.033908 7.671984 9.782362 9.039695 41 42 43 41 H 0.000000 42 H 6.513186 0.000000 43 H 6.669759 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167494 0.0585084 0.0553870 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 2805.6466592315 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000078 0.000044 -0.000026 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0070 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 0.000000207 0.000000068 0.000000160 2 9 -0.000001537 -0.000000428 0.000000726 3 9 -0.000000549 -0.000000206 -0.000000440 4 8 -0.000000568 -0.000000125 -0.000000020 5 1 -0.000000587 -0.000000177 0.000000268 6 7 -0.000001509 -0.000000471 -0.000000709 7 7 -0.000001193 -0.000000419 -0.000000814 8 7 -0.000001009 -0.000000326 -0.000000677 9 7 0.000000521 0.000000187 0.000000077 10 7 0.000002562 0.000000829 0.000000489 11 6 -0.000001551 -0.000000590 -0.000000841 12 6 -0.000001140 -0.000000413 -0.000000653 13 6 -0.000000586 -0.000000221 -0.000000640 14 6 -0.000000436 -0.000000267 -0.000000189 15 6 -0.000000810 -0.000000159 -0.000000024 16 6 -0.000001020 -0.000000337 0.000000306 17 6 -0.000001258 -0.000000363 0.000000441 18 6 -0.000001236 -0.000000296 0.000000372 19 6 -0.000001016 -0.000000412 -0.000000004 20 6 -0.000000782 -0.000000238 -0.000000145 21 6 -0.000000111 0.000000025 -0.000000183 22 6 0.000000140 -0.000000006 0.000000052 23 6 0.000000676 0.000000210 0.000000291 24 6 0.000000825 0.000000252 0.000000220 25 6 0.000001127 0.000000390 0.000000266 26 6 0.000001431 0.000000481 0.000000431 27 6 0.000001789 0.000000542 0.000000458 28 6 0.000001890 0.000000610 0.000000396 29 6 0.000001643 0.000000532 0.000000223 30 6 0.000001249 0.000000408 0.000000201 31 6 0.000002259 0.000000744 0.000000493 32 1 -0.000001803 -0.000000619 -0.000000905 33 1 -0.000001009 -0.000000353 -0.000000521 34 1 -0.000001067 -0.000000304 0.000000384 35 1 -0.000001420 -0.000000419 0.000000490 36 1 -0.000000059 -0.000000021 -0.000000229 37 1 0.000000778 0.000000264 0.000000392 38 1 0.000001352 0.000000480 0.000000499 39 1 0.000002013 0.000000668 0.000000572 40 1 0.000001686 0.000000543 0.000000202 41 1 0.000001043 0.000000327 0.000000107 42 1 -0.000000539 -0.000000214 -0.000000790 43 1 -0.000000396 -0.000000177 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000026 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 23 24 25 54 DE= 2.55D-11 DEPred=-9.27D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00274 0.00334 0.00514 0.00666 Eigenvalues --- 0.01149 0.01487 0.01543 0.01706 0.01797 Eigenvalues --- 0.01824 0.01838 0.01918 0.02063 0.02075 Eigenvalues --- 0.02082 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02217 0.02263 Eigenvalues --- 0.02365 0.02411 0.02445 0.02473 0.02510 Eigenvalues --- 0.02523 0.03911 0.04820 0.04992 0.05508 Eigenvalues --- 0.05895 0.06314 0.06719 0.07112 0.07426 Eigenvalues --- 0.07773 0.08493 0.09310 0.11287 0.12748 Eigenvalues --- 0.14965 0.15659 0.15788 0.15909 0.15968 Eigenvalues --- 0.15995 0.16005 0.16008 0.16037 0.16097 Eigenvalues --- 0.16185 0.16248 0.18836 0.21511 0.22060 Eigenvalues --- 0.22686 0.23009 0.23213 0.23692 0.23771 Eigenvalues --- 0.23868 0.23997 0.24213 0.24741 0.24991 Eigenvalues --- 0.25109 0.25199 0.25763 0.25876 0.26268 Eigenvalues --- 0.27657 0.28514 0.32164 0.33322 0.34310 Eigenvalues --- 0.34490 0.34776 0.34980 0.35246 0.35335 Eigenvalues --- 0.35368 0.35390 0.35449 0.35539 0.35819 Eigenvalues --- 0.35875 0.35971 0.36269 0.36896 0.40033 Eigenvalues --- 0.40791 0.40852 0.41246 0.41986 0.42519 Eigenvalues --- 0.43197 0.44093 0.44822 0.45688 0.45888 Eigenvalues --- 0.46656 0.46755 0.46897 0.47562 0.48660 Eigenvalues --- 0.49452 0.51022 0.51804 0.52459 0.52526 Eigenvalues --- 0.53585 0.53982 0.54474 0.55961 0.57332 Eigenvalues --- 0.59935 0.65840 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.39731195D-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: 0.40865 0.59135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003363 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 -0.00000 0.00000 1.95703 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 -0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 -0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 A30 2.07192 -0.00000 -0.00000 -0.00000 -0.00000 2.07192 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 -0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 -0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 -0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 -0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 -0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 A41 2.08501 0.00000 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2.10977 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 -0.00000 0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A64 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D4 3.13749 -0.00000 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0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 -0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 -0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 -0.00000 0.00000 0.77514 D26 0.00912 -0.00000 -0.00000 -0.00000 -0.00000 0.00912 D27 -3.08018 -0.00000 -0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97063 0.00000 0.00000 -0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04181 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01769 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10056 -0.00000 -0.00001 -0.00000 -0.00001 0.10055 D46 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 -0.00001 -0.00000 -0.00001 -1.94695 D48 1.20174 -0.00000 -0.00001 -0.00000 -0.00001 1.20173 D49 2.23852 -0.00000 -0.00001 -0.00000 -0.00001 2.23851 D50 -0.89599 -0.00000 -0.00001 -0.00000 -0.00001 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00001 0.08274 D72 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 -0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 -0.00000 0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09277 -0.00000 -0.00005 0.00000 -0.00005 -3.09282 D80 0.04963 -0.00000 -0.00004 0.00000 -0.00004 0.04958 D81 0.05910 -0.00000 -0.00005 0.00000 -0.00005 0.05905 D82 -3.08169 -0.00000 -0.00005 0.00000 -0.00005 -3.08173 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.231013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357230 7.722665 2 9 0 -0.350047 7.417862 1.469965 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729983 5.925613 5.047768 5 1 0 1.785360 5.732432 4.980161 6 7 0 5.158024 6.088387 1.631718 7 7 0 4.905985 8.150185 2.525438 8 7 0 4.745917 7.199251 3.470937 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105429 9.146816 15.942428 11 6 0 5.151554 7.433778 1.444387 12 6 0 4.894513 5.980120 2.920731 13 6 0 4.414278 7.548988 4.828291 14 6 0 2.914478 7.317070 5.135127 15 6 0 2.014347 8.094513 4.123221 16 6 0 1.193765 7.391093 3.236250 17 6 0 0.433758 8.105510 2.322835 18 6 0 0.417042 9.501045 2.306719 19 6 0 1.256520 10.198843 3.160283 20 6 0 2.045254 9.486305 4.024100 21 6 0 2.562810 7.842213 6.470923 22 6 0 2.206207 7.121749 7.593398 23 6 0 1.769296 5.504717 9.340527 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069892 6.427781 12.128670 27 6 0 0.715900 6.893175 13.384872 28 6 0 0.558401 8.268917 13.596047 29 6 0 0.758870 9.171523 12.542648 30 6 0 1.112110 8.695781 11.291337 31 6 0 0.192359 8.753057 14.890461 32 1 0 5.339376 7.900538 0.486724 33 1 0 4.803776 5.067516 3.491697 34 1 0 1.168457 6.308345 3.198757 35 1 0 -0.298949 9.996189 1.650163 36 1 0 2.576846 8.920259 6.596040 37 1 0 1.618851 4.621667 9.947168 38 1 0 1.191314 5.359520 11.987065 39 1 0 0.562191 6.197524 14.202295 40 1 0 0.636551 10.236023 12.709962 41 1 0 1.268571 9.385521 10.469692 42 1 0 4.668212 8.597173 4.970399 43 1 0 4.998989 6.932066 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810321 5.668555 5.611093 4.194196 4.765883 7 N 6.490823 5.410748 3.612638 4.005728 4.648602 8 N 5.286660 5.479100 3.704637 2.858765 3.632384 9 N 2.601584 7.617488 4.740392 4.200518 4.263143 10 N 9.340413 14.577424 11.584341 11.709369 11.636339 11 C 7.241329 5.501684 4.854452 4.595968 5.169868 12 C 5.541086 5.628254 4.973924 3.035201 3.737571 13 C 4.252234 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697773 22 C 1.769256 6.642179 4.177210 2.860999 2.989368 23 C 1.680854 8.372424 6.592654 4.419034 4.366338 24 C 2.560235 8.511629 6.059291 4.890798 4.877585 25 C 3.989375 9.734756 7.067201 6.350158 6.313073 26 C 4.673061 10.798355 8.420160 7.290216 7.217796 27 C 6.051785 11.973994 9.437426 8.631339 8.551622 28 C 6.758063 12.189809 9.294714 9.125783 9.064915 29 C 6.313454 11.265404 8.093182 8.402050 8.370916 30 C 5.006614 10.011509 6.888798 7.019508 7.004687 31 C 8.181812 13.497654 10.540512 10.550478 10.482170 32 H 8.287283 5.793900 5.429627 5.613589 6.125576 33 H 4.976088 6.014434 5.567993 2.730990 3.430521 34 H 4.736635 2.554526 4.532852 2.450242 1.971203 35 H 8.040090 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141019 7.660588 5.190281 5.092415 38 H 4.382215 10.826908 8.803289 7.130344 7.041921 39 H 6.736182 12.823167 10.462831 9.411622 9.314516 40 H 7.149969 11.629829 8.228998 9.037218 9.019530 41 H 4.964070 9.353431 5.950254 6.595752 6.614157 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896821 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103918 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639427 12.053814 16 C 4.470673 3.855133 3.565062 5.563123 12.892534 17 C 5.183157 4.477037 4.553478 6.595665 13.669980 18 C 5.880372 4.692895 5.039129 6.838174 13.650312 19 C 5.869761 4.233039 4.611936 6.140158 12.897476 20 C 5.192175 3.494995 3.581925 5.041588 12.115578 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440965 7.955047 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853910 25 C 10.280149 9.321201 8.355433 2.435642 5.383634 26 C 11.270050 10.483528 9.437408 3.713691 4.829004 27 C 12.590345 11.707442 10.706112 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889729 10.103580 4.214284 3.508009 30 C 10.792412 9.567243 8.752303 2.829914 4.828922 31 C 14.406685 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574154 13.991486 34 H 4.291928 4.220764 3.696758 5.770602 13.117958 35 H 6.711916 5.591527 6.048864 7.762753 14.318789 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155530 8.850863 7.639637 3.340623 7.706702 38 H 11.113022 10.540824 9.409795 4.073034 5.627615 39 H 13.384805 12.610726 11.561534 5.818419 3.488854 40 H 12.663890 11.238475 10.557862 4.853388 3.490808 41 H 10.203368 8.824285 8.115065 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978112 43 H 3.976958 3.229451 2.076829 4.559108 11.819202 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973151 3.596002 2.563604 1.398168 17 C 4.845667 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825156 5.510365 3.564256 2.565715 3.609044 23 C 8.803975 7.155891 5.615625 4.720324 5.829869 24 C 9.012550 7.591858 5.670032 4.785937 5.750579 25 C 10.377626 9.017450 6.990915 6.156748 7.027549 26 C 11.481545 9.980694 8.107870 7.287179 8.231476 27 C 12.749214 11.304544 9.344686 8.548200 9.429069 28 C 13.017578 11.747461 9.605188 8.834267 9.585647 29 C 12.061791 10.948510 8.689414 7.934545 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229298 10.940145 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495495 3.750804 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870589 6.525835 5.665650 6.792307 38 H 11.451380 9.813115 8.150417 7.331463 8.366457 39 H 13.614506 12.086768 10.224332 9.433990 10.358332 40 H 12.455962 11.492258 9.143966 8.431332 8.956366 41 H 10.017134 9.040521 6.715186 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268540 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414971 7.602355 8.202054 7.777736 6.647826 24 C 6.527173 7.604949 7.972624 7.379533 6.293726 25 C 7.832813 8.820443 9.069049 8.415452 7.410138 26 C 8.945303 9.968643 10.312220 9.730761 8.717222 27 C 10.172060 11.131848 11.384893 10.759272 9.803854 28 C 10.416317 11.275086 11.357247 10.635655 9.762937 29 C 9.485152 10.280402 10.246935 9.451551 8.620878 30 C 8.160472 9.013468 9.047371 8.270072 7.369424 31 C 11.776179 12.586613 12.607955 11.866753 11.047564 32 H 5.000552 5.241985 5.486654 5.394426 5.087134 33 H 4.300749 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896468 2.686610 37 H 7.272334 8.465936 9.144897 8.791927 7.676540 38 H 8.983543 10.075301 10.557501 10.066547 9.009349 39 H 11.048875 12.032393 12.346621 11.765147 10.798667 40 H 9.907337 10.605311 10.431483 9.569854 8.831235 41 H 7.503734 8.288946 8.208080 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420685 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842523 10.005951 11.351719 33 H 4.647220 5.271735 6.603638 7.213386 8.658364 34 H 3.873505 4.588182 6.223196 6.566502 7.935163 35 H 6.005748 7.061179 9.142903 8.881044 9.915784 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202627 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954596 6.192071 5.917892 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770796 3.486512 5.206118 5.384993 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487290 13.738760 13.958789 12.959234 11.629353 33 H 9.507340 10.859036 11.417972 10.729578 9.360934 34 H 8.931255 10.212921 10.598096 9.781300 8.437586 35 H 11.153761 12.180395 12.100524 10.974757 9.830279 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218160 5.267002 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300302 9.451335 9.560340 8.541181 7.253264 43 H 7.709348 8.960068 9.317238 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984378 5.223674 3.852404 0.000000 35 H 13.307602 6.126667 7.329452 4.260472 0.000000 36 H 8.631984 6.781972 5.425845 4.510786 5.821471 37 H 6.598440 10.681447 7.212187 6.970566 10.069943 38 H 4.576431 12.486834 9.236148 8.839408 11.426772 39 H 2.672284 14.623222 11.575183 11.020784 13.142581 40 H 2.674148 13.303330 11.360266 10.304008 11.101884 41 H 4.593631 10.882843 8.935057 7.895918 8.978537 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692092 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547978 6.333951 4.960909 4.306049 0.000000 41 H 4.115000 4.805209 4.303146 4.959296 2.478228 42 H 2.668502 7.061975 8.473772 10.384875 8.879243 43 H 3.314899 6.033927 7.672040 9.782410 9.039685 41 42 43 41 H 0.000000 42 H 6.513161 0.000000 43 H 6.669739 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469555879 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000047 -0.000026 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0070 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 0.000000184 0.000000066 0.000000186 2 9 -0.000001531 -0.000000429 0.000000720 3 9 -0.000000550 -0.000000201 -0.000000447 4 8 -0.000000562 -0.000000175 -0.000000014 5 1 -0.000000566 -0.000000158 0.000000270 6 7 -0.000001510 -0.000000539 -0.000000692 7 7 -0.000001224 -0.000000419 -0.000000828 8 7 -0.000000969 -0.000000364 -0.000000691 9 7 0.000000519 0.000000150 0.000000071 10 7 0.000002564 0.000000834 0.000000513 11 6 -0.000001535 -0.000000518 -0.000000818 12 6 -0.000001152 -0.000000406 -0.000000639 13 6 -0.000000584 -0.000000217 -0.000000616 14 6 -0.000000515 -0.000000183 -0.000000170 15 6 -0.000000778 -0.000000225 -0.000000019 16 6 -0.000001031 -0.000000295 0.000000291 17 6 -0.000001281 -0.000000373 0.000000444 18 6 -0.000001273 -0.000000400 0.000000308 19 6 -0.000000992 -0.000000263 0.000000037 20 6 -0.000000757 -0.000000276 -0.000000119 21 6 -0.000000120 -0.000000052 -0.000000109 22 6 0.000000194 0.000000082 0.000000004 23 6 0.000000641 0.000000225 0.000000298 24 6 0.000000775 0.000000265 0.000000199 25 6 0.000001166 0.000000365 0.000000276 26 6 0.000001451 0.000000481 0.000000408 27 6 0.000001812 0.000000603 0.000000469 28 6 0.000001887 0.000000629 0.000000395 29 6 0.000001599 0.000000509 0.000000269 30 6 0.000001239 0.000000409 0.000000209 31 6 0.000002272 0.000000720 0.000000413 32 1 -0.000001796 -0.000000620 -0.000000922 33 1 -0.000001006 -0.000000340 -0.000000525 34 1 -0.000001064 -0.000000307 0.000000391 35 1 -0.000001430 -0.000000409 0.000000476 36 1 -0.000000064 -0.000000044 -0.000000235 37 1 0.000000800 0.000000277 0.000000410 38 1 0.000001388 0.000000463 0.000000471 39 1 0.000002028 0.000000667 0.000000571 40 1 0.000001674 0.000000528 0.000000193 41 1 0.000001028 0.000000328 0.000000091 42 1 -0.000000526 -0.000000217 -0.000000793 43 1 -0.000000405 -0.000000172 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 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 0.000000011 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 23 24 25 55 DE= -3.32D-11 DEPred=-1.23D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00260 0.00359 0.00518 0.00686 Eigenvalues --- 0.01155 0.01492 0.01545 0.01706 0.01797 Eigenvalues --- 0.01832 0.01840 0.01927 0.02062 0.02075 Eigenvalues --- 0.02081 0.02131 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02186 0.02210 0.02217 0.02261 Eigenvalues --- 0.02366 0.02412 0.02443 0.02477 0.02511 Eigenvalues --- 0.02524 0.03924 0.04825 0.04990 0.05508 Eigenvalues --- 0.05931 0.06334 0.06726 0.07100 0.07432 Eigenvalues --- 0.07777 0.08493 0.09337 0.11300 0.12738 Eigenvalues --- 0.14933 0.15671 0.15811 0.15909 0.15976 Eigenvalues --- 0.15996 0.16005 0.16009 0.16037 0.16098 Eigenvalues --- 0.16192 0.16285 0.18915 0.21532 0.22060 Eigenvalues --- 0.22692 0.23003 0.23205 0.23708 0.23807 Eigenvalues --- 0.23875 0.24007 0.24235 0.24763 0.24994 Eigenvalues --- 0.25115 0.25204 0.25771 0.25876 0.26287 Eigenvalues --- 0.27658 0.28514 0.32176 0.33300 0.34326 Eigenvalues --- 0.34488 0.34810 0.34979 0.35249 0.35336 Eigenvalues --- 0.35368 0.35388 0.35450 0.35540 0.35823 Eigenvalues --- 0.35882 0.35970 0.36367 0.37006 0.40074 Eigenvalues --- 0.40838 0.40843 0.41236 0.41986 0.42520 Eigenvalues --- 0.43202 0.44112 0.44840 0.45693 0.45925 Eigenvalues --- 0.46655 0.46757 0.46907 0.47563 0.48704 Eigenvalues --- 0.49467 0.51047 0.51836 0.52455 0.52572 Eigenvalues --- 0.53665 0.53975 0.54469 0.55944 0.57321 Eigenvalues --- 0.59942 0.65791 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.87103796D-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: 0.66670 0.33330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63754 0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 -0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 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0.00000 -0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 -0.00000 0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 0.00000 -0.00000 0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D4 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D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.394206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357231 7.722664 2 9 0 -0.350041 7.417869 1.469955 3 9 0 2.952526 10.149521 4.814066 4 8 0 2.729975 5.925614 5.047767 5 1 0 1.785352 5.732435 4.980159 6 7 0 5.158024 6.088382 1.631722 7 7 0 4.905988 8.150181 2.525441 8 7 0 4.745915 7.199247 3.470940 9 7 0 1.882797 7.727776 8.746260 10 7 0 -0.105423 9.146813 15.942431 11 6 0 5.151557 7.433773 1.444391 12 6 0 4.894510 5.980116 2.920735 13 6 0 4.414274 7.548985 4.828294 14 6 0 2.914473 7.317071 5.135127 15 6 0 2.014347 8.094516 4.123219 16 6 0 1.193766 7.391097 3.236245 17 6 0 0.433763 8.105516 2.322827 18 6 0 0.417050 9.501051 2.306712 19 6 0 1.256526 10.198847 3.160279 20 6 0 2.045256 9.486308 4.024098 21 6 0 2.562805 7.842214 6.470923 22 6 0 2.206201 7.121750 7.593397 23 6 0 1.769292 5.504718 9.340527 24 6 0 1.643065 6.851371 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069910 6.427782 12.128675 27 6 0 0.715921 6.893175 13.384878 28 6 0 0.558404 8.268916 13.596049 29 6 0 0.758855 9.171521 12.542646 30 6 0 1.112093 8.695779 11.291334 31 6 0 0.192364 8.753055 14.890464 32 1 0 5.339382 7.900532 0.486728 33 1 0 4.803769 5.067512 3.491700 34 1 0 1.168456 6.308350 3.198752 35 1 0 -0.298938 9.996197 1.650153 36 1 0 2.576842 8.920260 6.596040 37 1 0 1.618846 4.621667 9.947168 38 1 0 1.191347 5.359522 11.987072 39 1 0 0.562227 6.197525 14.202304 40 1 0 0.636522 10.236019 12.709957 41 1 0 1.268539 9.385518 10.469686 42 1 0 4.668210 8.597170 4.970402 43 1 0 4.998983 6.932062 5.514904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060341 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440960 4.571710 0.966541 0.000000 6 N 6.810319 5.668552 5.611095 4.194196 4.765884 7 N 6.490821 5.410745 3.612641 4.005728 4.648603 8 N 5.286658 5.479097 3.704639 2.858765 3.632385 9 N 2.601584 7.617494 4.740392 4.200517 4.263144 10 N 9.340413 14.577436 11.584342 11.709369 11.636340 11 C 7.241327 5.501680 4.854455 4.595968 5.169869 12 C 5.541082 5.628251 4.973926 3.035201 3.737571 13 C 4.252231 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362308 2.463949 2.523135 16 C 5.027753 2.346025 3.632033 2.790912 2.478381 17 C 6.311344 1.347070 4.090036 4.177303 3.810475 18 C 7.048749 2.372390 3.624359 5.064262 4.818925 19 C 6.719218 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802966 2.867180 2.393047 2.697772 22 C 1.769257 6.642183 4.177209 2.860999 2.989368 23 C 1.680854 8.372432 6.592654 4.419033 4.366339 24 C 2.560235 8.511638 6.059290 4.890798 4.877586 25 C 3.989375 9.734766 7.067201 6.350157 6.313074 26 C 4.673061 10.798372 8.420159 7.290216 7.217800 27 C 6.051785 11.974012 9.437426 8.631339 8.551625 28 C 6.758063 12.189820 9.294715 9.125783 9.064916 29 C 6.313454 11.265408 8.093184 8.402049 8.370914 30 C 5.006614 10.011512 6.888799 7.019508 7.004685 31 C 8.181812 13.497666 10.540513 10.550478 10.482170 32 H 8.287281 5.793896 5.429630 5.613589 6.125578 33 H 4.976084 6.014431 5.567994 2.730990 3.430521 34 H 4.736639 2.554526 4.532851 2.450241 1.971205 35 H 8.040095 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197192 3.374686 3.660567 37 H 2.414109 9.141028 7.660587 5.190281 5.092416 38 H 4.382214 10.826931 8.803287 7.130344 7.041927 39 H 6.736181 12.823189 10.462830 9.411622 9.314521 40 H 7.149969 11.629829 8.229001 9.037218 9.019526 41 H 4.964070 9.353427 5.950256 6.595752 6.614153 42 H 4.915404 6.231109 2.319009 3.301507 4.064194 43 H 3.896816 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929408 6.025428 0.000000 10 N 15.551665 14.356989 13.522817 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786860 14.303561 13 C 3.592297 2.430298 1.440386 4.668062 12.103915 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639430 12.053818 16 C 4.470671 3.855131 3.565060 5.563127 12.892541 17 C 5.183155 4.477035 4.553476 6.595671 13.669990 18 C 5.880370 4.692894 5.039127 6.838180 13.650323 19 C 5.869761 4.233039 4.611935 6.140162 12.897484 20 C 5.192176 3.494995 3.581926 5.041591 12.115582 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842603 1.341995 8.896677 23 C 8.440962 7.955044 6.795864 2.303915 7.769463 24 C 8.857024 8.010924 6.990611 1.335865 6.853910 25 C 10.280146 9.321199 8.355430 2.435643 5.383633 26 C 11.270044 10.483522 9.437401 3.713691 4.829004 27 C 12.590339 11.707437 10.706106 4.855403 3.506361 28 C 13.002168 11.894282 11.008964 5.056413 2.591694 29 C 12.161690 10.889731 10.103582 4.214284 3.508009 30 C 10.792413 9.567246 8.752304 2.829915 4.828921 31 C 14.406683 13.246716 12.391718 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574152 13.991482 34 H 4.291925 4.220762 3.696755 5.770606 13.117965 35 H 6.711914 5.591525 6.048863 7.762759 14.318803 36 H 6.271084 4.752654 4.175286 2.554831 9.726299 37 H 9.155527 8.850861 7.639634 3.340623 7.706700 38 H 11.113013 10.540816 9.409785 4.073033 5.627615 39 H 13.384797 12.610720 11.561525 5.818419 3.488854 40 H 12.663893 11.238480 10.557866 4.853389 3.490808 41 H 10.203372 8.824291 8.115071 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978109 43 H 3.976958 3.229451 2.076829 4.559104 11.819196 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344729 3.973149 3.596001 2.563604 1.398168 17 C 4.845665 4.977256 4.736197 3.832048 2.395783 18 C 5.237632 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575840 4.446956 3.866968 2.435109 20 C 4.529558 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510363 3.564255 2.565715 3.609046 23 C 8.803972 7.155887 5.615622 4.720323 5.829872 24 C 9.012549 7.591855 5.670029 4.785937 5.750582 25 C 10.377624 9.017447 6.990912 6.156747 7.027552 26 C 11.481540 9.980687 8.107862 7.287178 8.231481 27 C 12.749209 11.304538 9.344680 8.548199 9.429075 28 C 13.017577 11.747457 9.605185 8.834267 9.585651 29 C 12.061793 10.948510 8.689415 7.934546 8.580382 30 C 10.717845 9.578540 7.347818 6.561120 7.249652 31 C 14.392045 13.155751 10.978232 10.229298 10.940149 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495492 3.750801 3.837957 2.795647 2.181871 35 H 6.026296 6.686941 6.189006 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627315 7.870585 6.525832 5.665650 6.792310 38 H 11.451371 9.813105 8.150406 7.331461 8.366463 39 H 13.614500 12.086759 10.224323 9.433989 10.358339 40 H 12.455966 11.492260 9.143970 8.431333 8.956367 41 H 10.017139 9.040525 6.715192 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669994 4.969573 4.268541 2.992967 22 C 4.481333 5.646967 6.067222 5.479320 4.284499 23 C 6.414976 7.602361 8.202060 7.777740 6.647829 24 C 6.527178 7.604956 7.972631 7.379538 6.293729 25 C 7.832819 8.820451 9.069058 8.415458 7.410141 26 C 8.945313 9.968657 10.312234 9.730770 8.717227 27 C 10.172071 11.131862 11.384907 10.759282 9.803860 28 C 10.416324 11.275095 11.357257 10.635662 9.762941 29 C 9.485155 10.280406 10.246940 9.451555 8.620880 30 C 8.160474 9.013471 9.047374 8.270074 7.369426 31 C 11.776187 12.586623 12.607966 11.866760 11.047569 32 H 5.000550 5.241982 5.486652 5.394426 5.087135 33 H 4.300747 5.449099 6.348525 6.246868 5.236277 34 H 1.083692 2.129983 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849427 4.837391 3.896469 2.686611 37 H 7.272339 8.465943 9.144903 8.791932 7.676542 38 H 8.983557 10.075319 10.557518 10.066559 9.009355 39 H 11.048888 12.032411 12.346638 11.765158 10.798673 40 H 9.907338 10.605311 10.431484 9.569856 8.831237 41 H 7.503731 8.288942 8.208077 7.354528 6.493000 42 H 4.066162 5.018158 5.097510 4.181088 2.926763 43 H 4.458999 5.692765 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842521 10.005950 11.351718 33 H 4.647220 5.271733 6.603633 7.213382 8.658360 34 H 3.873506 4.588185 6.223201 6.566507 7.935169 35 H 6.005750 7.061184 9.142910 8.881052 9.915794 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888246 6.088101 5.900051 7.096274 43 H 2.770796 3.486508 5.206112 5.384988 6.700201 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487286 13.738756 13.958788 12.959236 11.629355 33 H 9.507332 10.859029 11.417967 10.729577 9.360934 34 H 8.931265 10.212932 10.598103 9.781303 8.437588 35 H 11.153777 12.180412 12.100536 10.974763 9.830283 36 H 6.252467 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267001 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300294 9.451328 9.560337 8.541184 7.253266 43 H 7.709337 8.960057 9.317233 8.507821 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836670 4.164461 0.000000 34 H 11.984385 5.223671 3.852401 0.000000 35 H 13.307615 6.126665 7.329450 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821473 37 H 6.598439 10.681445 7.212182 6.970571 10.069951 38 H 4.576431 12.486827 9.236136 8.839422 11.426793 39 H 2.672284 14.623217 11.575173 11.020797 13.142603 40 H 2.674148 13.303335 11.360267 10.304008 11.101886 41 H 4.593631 10.882848 8.935061 7.895915 8.978534 42 H 10.884169 4.586840 3.829284 4.541554 6.136276 43 H 10.692087 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210972 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547980 6.333949 4.960909 4.306049 0.000000 41 H 4.115003 4.805207 4.303146 4.959296 2.478228 42 H 2.668503 7.061971 8.473760 10.384865 8.879248 43 H 3.314899 6.033921 7.672023 9.782396 9.039690 41 42 43 41 H 0.000000 42 H 6.513170 0.000000 43 H 6.669747 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6468843752 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000015 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2824 1264. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 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 0.000000173 0.000000090 0.000000242 2 9 -0.000001535 -0.000000435 0.000000713 3 9 -0.000000521 -0.000000174 -0.000000425 4 8 -0.000000558 -0.000000166 -0.000000012 5 1 -0.000000580 -0.000000172 0.000000265 6 7 -0.000001509 -0.000000507 -0.000000744 7 7 -0.000001228 -0.000000472 -0.000000786 8 7 -0.000000973 -0.000000328 -0.000000695 9 7 0.000000530 0.000000138 0.000000029 10 7 0.000002560 0.000000835 0.000000511 11 6 -0.000001532 -0.000000546 -0.000000833 12 6 -0.000001151 -0.000000363 -0.000000598 13 6 -0.000000574 -0.000000232 -0.000000644 14 6 -0.000000511 -0.000000123 -0.000000165 15 6 -0.000000756 -0.000000326 0.000000020 16 6 -0.000001021 -0.000000286 0.000000301 17 6 -0.000001282 -0.000000405 0.000000445 18 6 -0.000001314 -0.000000477 0.000000268 19 6 -0.000001011 -0.000000024 0.000000014 20 6 -0.000000740 -0.000000382 -0.000000099 21 6 -0.000000137 -0.000000063 -0.000000098 22 6 0.000000186 0.000000074 0.000000033 23 6 0.000000656 0.000000204 0.000000232 24 6 0.000000779 0.000000275 0.000000167 25 6 0.000001168 0.000000386 0.000000270 26 6 0.000001432 0.000000463 0.000000448 27 6 0.000001786 0.000000672 0.000000486 28 6 0.000001876 0.000000617 0.000000442 29 6 0.000001606 0.000000471 0.000000315 30 6 0.000001251 0.000000438 0.000000208 31 6 0.000002300 0.000000689 0.000000328 32 1 -0.000001798 -0.000000621 -0.000000919 33 1 -0.000001005 -0.000000359 -0.000000519 34 1 -0.000001067 -0.000000295 0.000000390 35 1 -0.000001432 -0.000000400 0.000000480 36 1 -0.000000061 -0.000000058 -0.000000236 37 1 0.000000801 0.000000285 0.000000413 38 1 0.000001377 0.000000452 0.000000458 39 1 0.000002018 0.000000668 0.000000548 40 1 0.000001689 0.000000529 0.000000187 41 1 0.000001042 0.000000324 0.000000095 42 1 -0.000000526 -0.000000226 -0.000000791 43 1 -0.000000405 -0.000000170 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000026 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 23 24 25 56 DE= 1.86D-11 DEPred=-2.39D-12 R=-7.79D+00 Trust test=-7.79D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00273 0.00337 0.00514 0.00664 Eigenvalues --- 0.01147 0.01488 0.01544 0.01706 0.01797 Eigenvalues --- 0.01825 0.01836 0.01918 0.02064 0.02075 Eigenvalues --- 0.02082 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02186 0.02210 0.02217 0.02265 Eigenvalues --- 0.02368 0.02413 0.02446 0.02475 0.02511 Eigenvalues --- 0.02524 0.03910 0.04818 0.04994 0.05507 Eigenvalues --- 0.05888 0.06316 0.06721 0.07123 0.07429 Eigenvalues --- 0.07780 0.08493 0.09318 0.11339 0.12747 Eigenvalues --- 0.14971 0.15652 0.15791 0.15909 0.15967 Eigenvalues --- 0.15996 0.16004 0.16009 0.16037 0.16099 Eigenvalues --- 0.16189 0.16259 0.18830 0.21498 0.22061 Eigenvalues --- 0.22688 0.23007 0.23216 0.23679 0.23784 Eigenvalues --- 0.23865 0.24005 0.24225 0.24735 0.24992 Eigenvalues --- 0.25113 0.25203 0.25783 0.25880 0.26285 Eigenvalues --- 0.27654 0.28515 0.32179 0.33356 0.34307 Eigenvalues --- 0.34505 0.34780 0.34980 0.35246 0.35337 Eigenvalues --- 0.35368 0.35388 0.35450 0.35538 0.35819 Eigenvalues --- 0.35877 0.35977 0.36286 0.36879 0.40025 Eigenvalues --- 0.40781 0.40845 0.41243 0.41989 0.42522 Eigenvalues --- 0.43178 0.44044 0.44788 0.45681 0.45930 Eigenvalues --- 0.46658 0.46760 0.46904 0.47565 0.48696 Eigenvalues --- 0.49488 0.50996 0.51810 0.52460 0.52544 Eigenvalues --- 0.53647 0.53958 0.54478 0.55929 0.57328 Eigenvalues --- 0.59944 0.65893 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.09529853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.61525701D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003847 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 -0.00000 0.00000 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0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20172 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09280 -0.00000 0.00000 -0.00006 -0.00006 -3.09286 D80 0.04960 -0.00000 0.00000 -0.00005 -0.00005 0.04954 D81 0.05907 -0.00000 0.00000 -0.00006 -0.00006 0.05901 D82 -3.08172 -0.00000 0.00000 -0.00006 -0.00006 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.776611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357229 7.722668 2 9 0 -0.350060 7.417841 1.469987 3 9 0 2.952521 10.149519 4.814062 4 8 0 2.730000 5.925611 5.047771 5 1 0 1.785379 5.732424 4.980165 6 7 0 5.158022 6.088401 1.631707 7 7 0 4.905981 8.150197 2.525431 8 7 0 4.745920 7.199261 3.470929 9 7 0 1.882809 7.727774 8.746261 10 7 0 -0.105445 9.146822 15.942419 11 6 0 5.151548 7.433793 1.444379 12 6 0 4.894516 5.980131 2.920721 13 6 0 4.414285 7.548995 4.828286 14 6 0 2.914488 7.317069 5.135129 15 6 0 2.014348 8.094507 4.123227 16 6 0 1.193763 7.391081 3.236262 17 6 0 0.433748 8.105494 2.322850 18 6 0 0.417027 9.501029 2.306731 19 6 0 1.256507 10.198832 3.160289 20 6 0 2.045248 9.486299 4.024103 21 6 0 2.562822 7.842211 6.470925 22 6 0 2.206219 7.121747 7.593400 23 6 0 1.769308 5.504716 9.340530 24 6 0 1.643074 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069845 6.427779 12.128658 27 6 0 0.715849 6.893175 13.384858 28 6 0 0.558393 8.268921 13.596043 29 6 0 0.758911 9.171528 12.542654 30 6 0 1.112154 8.695784 11.291344 31 6 0 0.192347 8.753063 14.890454 32 1 0 5.339365 7.900554 0.486715 33 1 0 4.803784 5.067527 3.491685 34 1 0 1.168459 6.308334 3.198771 35 1 0 -0.298970 9.996169 1.650179 36 1 0 2.576855 8.920258 6.596042 37 1 0 1.618866 4.621665 9.947171 38 1 0 1.191229 5.359515 11.987046 39 1 0 0.562102 6.197522 14.202273 40 1 0 0.636626 10.236031 12.709975 41 1 0 1.268652 9.385526 10.469708 42 1 0 4.668213 8.597182 4.970392 43 1 0 4.999003 6.932076 5.514892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060325 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799024 4.440955 4.571710 0.966541 0.000000 6 N 6.810328 5.668557 5.611087 4.194197 4.765880 7 N 6.490828 5.410756 3.612634 4.005730 4.648603 8 N 5.286667 5.479102 3.704633 2.858766 3.632383 9 N 2.601583 7.617475 4.740392 4.200517 4.263143 10 N 9.340414 14.577397 11.584338 11.709369 11.636338 11 C 7.241335 5.501691 4.854447 4.595970 5.169868 12 C 5.541092 5.628252 4.973919 3.035201 3.737567 13 C 4.252240 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525856 3.617732 2.362308 2.463950 2.523133 16 C 5.027742 2.346025 3.632033 2.790912 2.478376 17 C 6.311331 1.347070 4.090036 4.177303 3.810471 18 C 7.048738 2.372390 3.624359 5.064263 4.818922 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545516 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802961 2.867181 2.393047 2.697774 22 C 1.769256 6.642170 4.177210 2.860999 2.989368 23 C 1.680854 8.372408 6.592654 4.419034 4.366336 24 C 2.560235 8.511612 6.059291 4.890798 4.877584 25 C 3.989376 9.734736 7.067201 6.350158 6.313072 26 C 4.673062 10.798316 8.420162 7.290216 7.217788 27 C 6.051786 11.973955 9.437427 8.631339 8.551615 28 C 6.758064 12.189785 9.294712 9.125783 9.064913 29 C 6.313454 11.265398 8.093177 8.402050 8.370921 30 C 5.006615 10.011507 6.888794 7.019508 7.004693 31 C 8.181813 13.497628 10.540509 10.550478 10.482168 32 H 8.287288 5.793910 5.429622 5.613592 6.125577 33 H 4.976096 6.014429 5.567989 2.730987 3.430514 34 H 4.736627 2.554526 4.532852 2.450243 1.971199 35 H 8.040082 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091020 2.197193 3.374686 3.660570 37 H 2.414108 9.141002 7.660588 5.190280 5.092412 38 H 4.382216 10.826856 8.803294 7.130345 7.041907 39 H 6.736183 12.823117 10.462833 9.411621 9.314505 40 H 7.149969 11.629835 8.228991 9.037218 9.019538 41 H 4.964070 9.353448 5.950246 6.595752 6.614170 42 H 4.915411 6.231112 2.319006 3.301507 4.064193 43 H 3.896831 6.723816 3.877007 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001965 6.929410 6.025433 0.000000 10 N 15.551673 14.356992 13.522825 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303572 13 C 3.592297 2.430298 1.440386 4.668068 12.103924 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484955 3.304179 2.947616 4.639422 12.053804 16 C 4.470673 3.855139 3.565063 5.563114 12.892518 17 C 5.183156 4.477043 4.553479 6.595654 13.669959 18 C 5.880368 4.692898 5.039127 6.838164 13.650290 19 C 5.869756 4.233039 4.611933 6.140151 12.897460 20 C 5.192170 3.494993 3.581922 5.041584 12.115568 21 C 5.764456 4.599149 3.765538 2.377533 9.926271 22 C 6.732216 5.833586 4.842607 1.341995 8.896676 23 C 8.440973 7.955052 6.795874 2.303915 7.769465 24 C 8.857033 8.010931 6.990620 1.335865 6.853910 25 C 10.280155 9.321205 8.355439 2.435642 5.383634 26 C 11.270065 10.483541 9.437424 3.713692 4.829003 27 C 12.590359 11.707454 10.706127 4.855403 3.506361 28 C 13.002176 11.894287 11.008972 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214283 3.508009 30 C 10.792409 9.567237 8.752298 2.829913 4.828921 31 C 14.406691 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574159 13.991496 34 H 4.291932 4.220773 3.696762 5.770593 13.117943 35 H 6.711912 5.591529 6.048863 7.762742 14.318763 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155538 8.850869 7.639644 3.340623 7.706705 38 H 11.113045 10.540847 9.409821 4.073036 5.627614 39 H 13.384824 12.610744 11.561554 5.818420 3.488854 40 H 12.663881 11.238462 10.557852 4.853386 3.490808 41 H 10.203357 8.824270 8.115051 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978117 43 H 3.976959 3.229450 2.076829 4.559116 11.819214 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177894 3.769877 2.560154 1.561604 0.000000 16 C 4.344735 3.973150 3.596003 2.563604 1.398168 17 C 4.845671 4.977256 4.736198 3.832049 2.395783 18 C 5.237634 5.729015 5.113389 4.359682 2.798106 19 C 5.075543 5.575836 4.446955 3.866969 2.435109 20 C 4.529554 4.650698 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492420 1.477767 2.424080 22 C 6.825159 5.510368 3.564260 2.565715 3.609041 23 C 8.803981 7.155899 5.615633 4.720324 5.829863 24 C 9.012555 7.591865 5.670039 4.785937 5.750573 25 C 10.377630 9.017458 6.990922 6.156747 7.027542 26 C 11.481559 9.980712 8.107888 7.287181 8.231464 27 C 12.749226 11.304560 9.344703 8.548201 9.429057 28 C 13.017582 11.747468 9.605194 8.834267 9.585638 29 C 12.061787 10.948508 8.689410 7.934542 8.580376 30 C 10.717838 9.578537 7.347811 6.561117 7.249648 31 C 14.392050 13.155761 10.978241 10.229297 10.940136 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164421 34 H 4.495503 3.750805 3.837961 2.795648 2.181871 35 H 6.026298 6.686938 6.189006 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870598 6.525842 5.665650 6.792301 38 H 11.451401 9.813142 8.150446 7.331467 8.366442 39 H 13.614523 12.086790 10.224355 9.433992 10.358317 40 H 12.455951 11.492250 9.143954 8.431328 8.956366 41 H 10.017121 9.040509 6.715169 5.953573 6.519250 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400063 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481323 5.646956 6.067211 5.479313 4.284494 23 C 6.414960 7.602342 8.202042 7.777729 6.647822 24 C 6.527161 7.604935 7.972611 7.379525 6.293721 25 C 7.832800 8.820427 9.069034 8.415441 7.410131 26 C 8.945279 9.968612 10.312191 9.730741 8.717211 27 C 10.172037 11.131816 11.384862 10.759252 9.803843 28 C 10.416303 11.275066 11.357228 10.635641 9.762928 29 C 9.485148 10.280397 10.246930 9.451546 8.620873 30 C 8.160470 9.013466 9.047369 8.270069 7.369422 31 C 11.776164 12.586592 12.607935 11.866737 11.047555 32 H 5.000558 5.241991 5.486656 5.394424 5.087131 33 H 4.300743 5.449095 6.348519 6.246863 5.236271 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942010 4.849425 4.837390 3.896469 2.686611 37 H 7.272323 8.465922 9.144885 8.791920 7.676535 38 H 8.983512 10.075260 10.557462 10.066523 9.009337 39 H 11.048845 12.032353 12.346583 11.765121 10.798653 40 H 9.907340 10.605315 10.431487 9.569855 8.831233 41 H 7.503743 8.288959 8.208093 7.354537 6.493002 42 H 4.066164 5.018161 5.097511 4.181088 2.926762 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794161 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647220 5.271738 6.603647 7.213394 8.658373 34 H 3.873503 4.588175 6.223184 6.566490 7.935151 35 H 6.005746 7.061172 9.142889 8.881029 9.915766 36 H 1.085373 2.089673 4.455365 3.866002 4.925989 37 H 4.831900 3.483623 1.081862 2.240823 2.943628 38 H 6.202632 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651580 3.403775 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088111 5.900060 7.096283 43 H 2.770798 3.486518 5.206130 5.385006 6.700220 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487302 13.738770 13.958791 12.959228 11.629347 33 H 9.507360 10.859055 11.417981 10.729579 9.360933 34 H 8.931230 10.212897 10.598082 9.781296 8.437585 35 H 11.153725 12.180359 12.100501 10.974751 9.830277 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218163 5.267005 5.308230 4.319955 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874984 3.394885 2.145399 1.084122 42 H 8.300321 9.451353 9.560346 8.541175 7.253255 43 H 7.709378 8.960095 9.317251 8.507818 7.182316 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836684 4.164461 0.000000 34 H 11.984363 5.223684 3.852400 0.000000 35 H 13.307577 6.126669 7.329445 4.260471 0.000000 36 H 8.631982 6.781970 5.425843 4.510784 5.821471 37 H 6.598443 10.681453 7.212197 6.970553 10.069929 38 H 4.576430 12.486854 9.236177 8.839375 11.426726 39 H 2.672283 14.623238 11.575208 11.020753 13.142535 40 H 2.674148 13.303318 11.360260 10.304011 11.101890 41 H 4.593630 10.882830 8.935047 7.895928 8.978553 42 H 10.884177 4.586839 3.829285 4.541558 6.136277 43 H 10.692105 5.131896 2.758264 4.519573 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210970 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547971 6.333955 4.960909 4.306049 0.000000 41 H 4.114992 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061981 8.473803 10.384899 8.879226 43 H 3.314898 6.033939 7.672084 9.782446 9.039672 41 42 43 41 H 0.000000 42 H 6.513139 0.000000 43 H 6.669718 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6471843481 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000054 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2448 2226. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 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 0.000000201 0.000000057 0.000000145 2 9 -0.000001512 -0.000000415 0.000000711 3 9 -0.000000588 -0.000000256 -0.000000507 4 8 -0.000000497 -0.000000230 -0.000000044 5 1 -0.000000598 -0.000000133 0.000000276 6 7 -0.000001518 -0.000000537 -0.000000695 7 7 -0.000001195 -0.000000420 -0.000000881 8 7 -0.000000977 -0.000000403 -0.000000707 9 7 0.000000527 0.000000192 0.000000040 10 7 0.000002575 0.000000830 0.000000496 11 6 -0.000001559 -0.000000457 -0.000000818 12 6 -0.000001114 -0.000000420 -0.000000585 13 6 -0.000000645 -0.000000242 -0.000000576 14 6 -0.000000533 -0.000000096 -0.000000194 15 6 -0.000000725 -0.000000261 0.000000061 16 6 -0.000001074 -0.000000291 0.000000253 17 6 -0.000001304 -0.000000312 0.000000431 18 6 -0.000001193 -0.000000354 0.000000341 19 6 -0.000001010 -0.000000515 0.000000051 20 6 -0.000000761 -0.000000068 -0.000000120 21 6 -0.000000108 -0.000000065 -0.000000236 22 6 0.000000182 0.000000095 0.000000075 23 6 0.000000610 0.000000235 0.000000329 24 6 0.000000718 0.000000219 0.000000339 25 6 0.000001189 0.000000393 0.000000255 26 6 0.000001460 0.000000484 0.000000356 27 6 0.000001823 0.000000613 0.000000459 28 6 0.000001903 0.000000615 0.000000357 29 6 0.000001592 0.000000519 0.000000268 30 6 0.000001258 0.000000350 0.000000174 31 6 0.000002228 0.000000759 0.000000511 32 1 -0.000001790 -0.000000626 -0.000000934 33 1 -0.000001011 -0.000000343 -0.000000517 34 1 -0.000001072 -0.000000328 0.000000395 35 1 -0.000001454 -0.000000418 0.000000484 36 1 -0.000000065 -0.000000014 -0.000000218 37 1 0.000000801 0.000000260 0.000000438 38 1 0.000001411 0.000000444 0.000000446 39 1 0.000002029 0.000000658 0.000000589 40 1 0.000001665 0.000000537 0.000000199 41 1 0.000001022 0.000000336 0.000000078 42 1 -0.000000499 -0.000000200 -0.000000790 43 1 -0.000000393 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 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 23 24 25 57 DE= -2.18D-11 DEPred=-5.78D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00258 0.00362 0.00517 0.00678 Eigenvalues --- 0.01151 0.01493 0.01544 0.01706 0.01797 Eigenvalues --- 0.01829 0.01841 0.01930 0.02063 0.02075 Eigenvalues --- 0.02082 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02217 0.02264 Eigenvalues --- 0.02368 0.02412 0.02446 0.02478 0.02511 Eigenvalues --- 0.02525 0.03926 0.04822 0.04990 0.05507 Eigenvalues --- 0.05932 0.06323 0.06727 0.07098 0.07432 Eigenvalues --- 0.07777 0.08493 0.09338 0.11295 0.12738 Eigenvalues --- 0.14929 0.15675 0.15809 0.15910 0.15977 Eigenvalues --- 0.15997 0.16004 0.16009 0.16037 0.16098 Eigenvalues --- 0.16196 0.16290 0.18914 0.21520 0.22061 Eigenvalues --- 0.22693 0.23006 0.23208 0.23691 0.23819 Eigenvalues --- 0.23878 0.24019 0.24236 0.24755 0.24998 Eigenvalues --- 0.25120 0.25211 0.25792 0.25878 0.26284 Eigenvalues --- 0.27655 0.28516 0.32172 0.33320 0.34325 Eigenvalues --- 0.34494 0.34809 0.34980 0.35248 0.35338 Eigenvalues --- 0.35368 0.35387 0.35450 0.35540 0.35826 Eigenvalues --- 0.35885 0.35974 0.36403 0.36960 0.40080 Eigenvalues --- 0.40801 0.40836 0.41241 0.41987 0.42523 Eigenvalues --- 0.43207 0.44118 0.44836 0.45693 0.45939 Eigenvalues --- 0.46657 0.46765 0.46915 0.47583 0.48697 Eigenvalues --- 0.49479 0.51006 0.51841 0.52455 0.52577 Eigenvalues --- 0.53686 0.53956 0.54469 0.55902 0.57327 Eigenvalues --- 0.59955 0.65840 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.36524729D-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: 0.37707 0.62293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002372 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 -0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 -0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 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A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 -0.00000 0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 -0.00000 0.00000 -0.00000 -2.86445 D6 -0.76026 0.00000 -0.00000 0.00000 -0.00000 -0.76026 D7 1.31328 0.00000 -0.00000 0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 0.00000 0.00213 D9 3.13612 -0.00000 -0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 -0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 -0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 0.00000 -0.00000 -0.00000 -0.00000 1.78167 D21 -0.33353 -0.00000 -0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00001 -0.00000 0.00001 0.10055 D46 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00001 -0.00000 0.00001 -1.94695 D48 1.20172 0.00000 0.00000 -0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00001 -0.00000 0.00001 2.23851 D50 -0.89600 0.00000 0.00000 -0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 -0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 -0.00000 -0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 -0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00003 0.00000 0.00003 -3.09283 D80 0.04954 0.00000 0.00003 0.00000 0.00003 0.04958 D81 0.05901 0.00000 0.00004 -0.00000 0.00004 0.05905 D82 -3.08177 0.00000 0.00003 0.00000 0.00003 -3.08174 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 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=-1.000510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357230 7.722665 2 9 0 -0.350049 7.417859 1.469969 3 9 0 2.952525 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785363 5.732431 4.980161 6 7 0 5.158025 6.088388 1.631717 7 7 0 4.905984 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146816 15.942426 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894515 5.980121 2.920730 13 6 0 4.414279 7.548989 4.828291 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236252 17 6 0 0.433756 8.105508 2.322837 18 6 0 0.417040 9.501043 2.306721 19 6 0 1.256518 10.198842 3.160284 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340527 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069885 6.427781 12.128668 27 6 0 0.715893 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596046 29 6 0 0.758876 9.171523 12.542649 30 6 0 1.112116 8.695781 11.291338 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339374 7.900539 0.486723 33 1 0 4.803778 5.067518 3.491696 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996186 1.650165 36 1 0 2.576848 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191302 5.359519 11.987062 39 1 0 0.562179 6.197524 14.202292 40 1 0 0.636561 10.236024 12.709964 41 1 0 1.268582 9.385522 10.469694 42 1 0 4.668212 8.597175 4.970398 43 1 0 4.998991 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060334 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810322 5.668557 5.611092 4.194196 4.765882 7 N 6.490823 5.410749 3.612638 4.005728 4.648601 8 N 5.286661 5.479100 3.704636 2.858765 3.632384 9 N 2.601584 7.617485 4.740392 4.200517 4.263143 10 N 9.340413 14.577420 11.584341 11.709369 11.636339 11 C 7.241329 5.501685 4.854452 4.595968 5.169867 12 C 5.541087 5.628255 4.973924 3.035201 3.737570 13 C 4.252235 5.830467 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027748 2.346025 3.632033 2.790912 2.478379 17 C 6.311337 1.347070 4.090036 4.177303 3.810473 18 C 7.048744 2.372390 3.624359 5.064262 4.818923 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867180 2.393047 2.697773 22 C 1.769256 6.642177 4.177209 2.860999 2.989368 23 C 1.680854 8.372421 6.592654 4.419034 4.366338 24 C 2.560235 8.511626 6.059290 4.890798 4.877585 25 C 3.989375 9.734753 7.067201 6.350158 6.313073 26 C 4.673061 10.798349 8.420160 7.290216 7.217796 27 C 6.051785 11.973989 9.437426 8.631339 8.551621 28 C 6.758063 12.189805 9.294714 9.125783 9.064915 29 C 6.313454 11.265403 8.093182 8.402050 8.370917 30 C 5.006614 10.011509 6.888797 7.019508 7.004688 31 C 8.181812 13.497650 10.540511 10.550478 10.482170 32 H 8.287283 5.793901 5.429627 5.613589 6.125576 33 H 4.976090 6.014435 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141016 7.660587 5.190281 5.092414 38 H 4.382215 10.826900 8.803289 7.130344 7.041919 39 H 6.736181 12.823160 10.462831 9.411621 9.314515 40 H 7.149969 11.629830 8.228997 9.037218 9.019531 41 H 4.964070 9.353434 5.950252 6.595752 6.614160 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053812 16 C 4.470674 3.855134 3.565062 5.563121 12.892531 17 C 5.183158 4.477038 4.553478 6.595663 13.669977 18 C 5.880372 4.692896 5.039129 6.838172 13.650309 19 C 5.869761 4.233039 4.611936 6.140157 12.897474 20 C 5.192175 3.494994 3.581925 5.041587 12.115576 21 C 5.764456 4.599149 3.765537 2.377533 9.926272 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795868 2.303915 7.769463 24 C 8.857028 8.010926 6.990614 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383633 26 C 11.270051 10.483529 9.437410 3.713691 4.829004 27 C 12.590347 11.707443 10.706113 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291929 4.220765 3.696759 5.770601 13.117956 35 H 6.711916 5.591527 6.048864 7.762751 14.318785 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155531 8.850864 7.639638 3.340623 7.706702 38 H 11.113024 10.540827 9.409798 4.073034 5.627614 39 H 13.384807 12.610728 11.561536 5.818419 3.488854 40 H 12.663888 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978113 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973152 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803975 7.155892 5.615626 4.720324 5.829868 24 C 9.012551 7.591859 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156747 7.027548 26 C 11.481547 9.980696 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429067 28 C 13.017579 11.747461 9.605188 8.834267 9.585645 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229297 10.940143 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750805 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525836 5.665650 6.792306 38 H 11.451382 9.813118 8.150421 7.331463 8.366454 39 H 13.614508 12.086770 10.224335 9.433990 10.358330 40 H 12.455961 11.492256 9.143964 8.431331 8.956366 41 H 10.017132 9.040519 6.715184 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067216 5.479316 4.284497 23 C 6.414969 7.602352 8.202052 7.777735 6.647825 24 C 6.527171 7.604947 7.972622 7.379532 6.293725 25 C 7.832810 8.820441 9.069047 8.415450 7.410137 26 C 8.945299 9.968638 10.312216 9.730758 8.717220 27 C 10.172057 11.131843 11.384888 10.759269 9.803852 28 C 10.416315 11.275083 11.357244 10.635653 9.762936 29 C 9.485151 10.280401 10.246934 9.451550 8.620877 30 C 8.160471 9.013468 9.047371 8.270071 7.369424 31 C 11.776177 12.586610 12.607952 11.866750 11.047563 32 H 5.000552 5.241986 5.486655 5.394427 5.087133 33 H 4.300749 5.449102 6.348526 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272332 8.465934 9.144895 8.791926 7.676539 38 H 8.983539 10.075295 10.557495 10.066543 9.009347 39 H 11.048870 12.032387 12.346615 11.765143 10.798665 40 H 9.907338 10.605311 10.431484 9.569854 8.831235 41 H 7.503735 8.288947 8.208082 7.354530 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005951 11.351720 33 H 4.647221 5.271735 6.603639 7.213387 8.658365 34 H 3.873504 4.588181 6.223194 6.566500 7.935161 35 H 6.005748 7.061178 9.142900 8.881041 9.915781 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088106 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384995 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507342 10.859039 11.417973 10.729578 9.360934 34 H 8.931251 10.212918 10.598094 9.781300 8.437586 35 H 11.153755 12.180389 12.100520 10.974756 9.830278 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218160 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560341 8.541180 7.253262 43 H 7.709352 8.960071 9.317240 8.507820 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984376 5.223675 3.852405 0.000000 35 H 13.307598 6.126668 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681447 7.212188 6.970564 10.069940 38 H 4.576430 12.486836 9.236151 8.839403 11.426765 39 H 2.672283 14.623224 11.575186 11.020779 13.142574 40 H 2.674148 13.303329 11.360265 10.304009 11.101885 41 H 4.593631 10.882842 8.935056 7.895919 8.978539 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210970 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473776 10.384878 8.879240 43 H 3.314898 6.033929 7.672046 9.782415 9.039683 41 42 43 41 H 0.000000 42 H 6.513158 0.000000 43 H 6.669736 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6470017108 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 988 466. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3195 994. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 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 0.000000197 0.000000061 0.000000149 2 9 -0.000001522 -0.000000417 0.000000733 3 9 -0.000000538 -0.000000201 -0.000000450 4 8 -0.000000542 -0.000000178 -0.000000012 5 1 -0.000000588 -0.000000161 0.000000268 6 7 -0.000001509 -0.000000497 -0.000000712 7 7 -0.000001217 -0.000000439 -0.000000820 8 7 -0.000000976 -0.000000333 -0.000000679 9 7 0.000000515 0.000000210 0.000000066 10 7 0.000002566 0.000000830 0.000000493 11 6 -0.000001539 -0.000000549 -0.000000829 12 6 -0.000001148 -0.000000406 -0.000000637 13 6 -0.000000588 -0.000000226 -0.000000645 14 6 -0.000000487 -0.000000163 -0.000000209 15 6 -0.000000798 -0.000000215 -0.000000027 16 6 -0.000001038 -0.000000307 0.000000291 17 6 -0.000001270 -0.000000342 0.000000437 18 6 -0.000001210 -0.000000288 0.000000370 19 6 -0.000001023 -0.000000515 0.000000007 20 6 -0.000000807 -0.000000172 -0.000000154 21 6 -0.000000104 -0.000000037 -0.000000182 22 6 0.000000172 0.000000031 0.000000057 23 6 0.000000641 0.000000211 0.000000321 24 6 0.000000777 0.000000228 0.000000241 25 6 0.000001156 0.000000394 0.000000275 26 6 0.000001436 0.000000466 0.000000416 27 6 0.000001802 0.000000583 0.000000463 28 6 0.000001890 0.000000609 0.000000394 29 6 0.000001620 0.000000524 0.000000244 30 6 0.000001258 0.000000405 0.000000190 31 6 0.000002253 0.000000745 0.000000482 32 1 -0.000001798 -0.000000621 -0.000000914 33 1 -0.000001008 -0.000000354 -0.000000515 34 1 -0.000001065 -0.000000306 0.000000392 35 1 -0.000001426 -0.000000425 0.000000490 36 1 -0.000000064 -0.000000013 -0.000000228 37 1 0.000000792 0.000000266 0.000000418 38 1 0.000001383 0.000000462 0.000000466 39 1 0.000002019 0.000000665 0.000000573 40 1 0.000001678 0.000000541 0.000000199 41 1 0.000001035 0.000000328 0.000000093 42 1 -0.000000526 -0.000000212 -0.000000787 43 1 -0.000000401 -0.000000181 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000016 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 23 24 25 58 DE= -1.32D-11 DEPred=-1.00D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00269 0.00340 0.00515 0.00663 Eigenvalues --- 0.01145 0.01491 0.01544 0.01707 0.01797 Eigenvalues --- 0.01830 0.01836 0.01919 0.02064 0.02075 Eigenvalues --- 0.02083 0.02133 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02186 0.02210 0.02217 0.02266 Eigenvalues --- 0.02369 0.02413 0.02450 0.02476 0.02511 Eigenvalues --- 0.02525 0.03916 0.04818 0.04997 0.05506 Eigenvalues --- 0.05890 0.06313 0.06721 0.07127 0.07427 Eigenvalues --- 0.07775 0.08493 0.09317 0.11302 0.12748 Eigenvalues --- 0.14987 0.15654 0.15793 0.15912 0.15969 Eigenvalues --- 0.15996 0.16003 0.16009 0.16038 0.16098 Eigenvalues --- 0.16194 0.16261 0.18863 0.21505 0.22061 Eigenvalues --- 0.22690 0.23011 0.23217 0.23678 0.23795 Eigenvalues --- 0.23863 0.24017 0.24220 0.24738 0.24996 Eigenvalues --- 0.25118 0.25210 0.25805 0.25890 0.26276 Eigenvalues --- 0.27656 0.28518 0.32166 0.33393 0.34312 Eigenvalues --- 0.34508 0.34773 0.34981 0.35244 0.35338 Eigenvalues --- 0.35368 0.35386 0.35450 0.35540 0.35823 Eigenvalues --- 0.35879 0.35986 0.36323 0.36875 0.40051 Eigenvalues --- 0.40769 0.40844 0.41240 0.41997 0.42525 Eigenvalues --- 0.43200 0.44101 0.44804 0.45687 0.45910 Eigenvalues --- 0.46661 0.46766 0.46913 0.47595 0.48675 Eigenvalues --- 0.49486 0.51017 0.51812 0.52459 0.52537 Eigenvalues --- 0.53639 0.53947 0.54481 0.55890 0.57336 Eigenvalues --- 0.59956 0.65952 1.26753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.15666874D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28577720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 -0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 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-0.00000 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09283 -0.00000 0.00000 -0.00002 -0.00002 -3.09285 D80 0.04958 -0.00000 0.00000 -0.00002 -0.00002 0.04956 D81 0.05905 -0.00000 0.00000 -0.00002 -0.00002 0.05902 D82 -3.08174 -0.00000 0.00000 -0.00002 -0.00002 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.950439D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357229 7.722667 2 9 0 -0.350056 7.417848 1.469980 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729994 5.925612 5.047770 5 1 0 1.785372 5.732427 4.980164 6 7 0 5.158023 6.088396 1.631710 7 7 0 4.905982 8.150193 2.525433 8 7 0 4.745919 7.199258 3.470932 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105440 9.146820 15.942422 11 6 0 5.151550 7.433788 1.444381 12 6 0 4.894516 5.980128 2.920725 13 6 0 4.414283 7.548993 4.828287 14 6 0 2.914484 7.317069 5.135128 15 6 0 2.014347 8.094509 4.123225 16 6 0 1.193764 7.391085 3.236258 17 6 0 0.433751 8.105500 2.322845 18 6 0 0.417031 9.501034 2.306727 19 6 0 1.256511 10.198835 3.160287 20 6 0 2.045250 9.486301 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206215 7.121748 7.593399 23 6 0 1.769304 5.504716 9.340529 24 6 0 1.643072 6.851369 9.725534 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069860 6.427780 12.128662 27 6 0 0.715866 6.893175 13.384863 28 6 0 0.558396 8.268920 13.596044 29 6 0 0.758898 9.171526 12.542652 30 6 0 1.112140 8.695783 11.291342 31 6 0 0.192351 8.753061 14.890456 32 1 0 5.339368 7.900549 0.486718 33 1 0 4.803783 5.067523 3.491690 34 1 0 1.168458 6.308338 3.198766 35 1 0 -0.298964 9.996176 1.650174 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618861 4.621666 9.947170 38 1 0 1.191256 5.359517 11.987052 39 1 0 0.562131 6.197523 14.202280 40 1 0 0.636602 10.236028 12.709970 41 1 0 1.268625 9.385524 10.469703 42 1 0 4.668213 8.597179 4.970395 43 1 0 4.998998 6.932073 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668557 5.611089 4.194196 4.765882 7 N 6.490826 5.410753 3.612635 4.005729 4.648602 8 N 5.286665 5.479102 3.704634 2.858766 3.632383 9 N 2.601584 7.617479 4.740393 4.200518 4.263143 10 N 9.340414 14.577406 11.584340 11.709369 11.636338 11 C 7.241333 5.501688 4.854448 4.595969 5.169868 12 C 5.541090 5.628254 4.973921 3.035201 3.737569 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478377 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989368 23 C 1.680854 8.372414 6.592655 4.419034 4.366337 24 C 2.560235 8.511618 6.059291 4.890799 4.877584 25 C 3.989376 9.734743 7.067201 6.350158 6.313072 26 C 4.673062 10.798329 8.420162 7.290216 7.217791 27 C 6.051786 11.973968 9.437427 8.631339 8.551617 28 C 6.758064 12.189793 9.294713 9.125784 9.064914 29 C 6.313454 11.265400 8.093179 8.402050 8.370919 30 C 5.006615 10.011508 6.888796 7.019508 7.004691 31 C 8.181813 13.497637 10.540510 10.550478 10.482168 32 H 8.287286 5.793906 5.429623 5.613590 6.125577 33 H 4.976094 6.014432 5.567990 2.730989 3.430518 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040085 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141008 7.660588 5.190281 5.092413 38 H 4.382216 10.826873 8.803293 7.130345 7.041912 39 H 6.736182 12.823133 10.462833 9.411622 9.314508 40 H 7.149969 11.629833 8.228994 9.037218 9.019535 41 H 4.964070 9.353443 5.950249 6.595752 6.614165 42 H 4.915409 6.231112 2.319007 3.301507 4.064194 43 H 3.896827 6.723816 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551671 14.356991 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303570 13 C 3.592297 2.430298 1.440386 4.668067 12.103922 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947617 4.639424 12.053807 16 C 4.470674 3.855137 3.565063 5.563117 12.892523 17 C 5.183158 4.477041 4.553479 6.595658 13.669966 18 C 5.880370 4.692897 5.039129 6.838167 13.650297 19 C 5.869758 4.233039 4.611934 6.140153 12.897465 20 C 5.192172 3.494994 3.581924 5.041585 12.115571 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842607 1.341995 8.896677 23 C 8.440971 7.955051 6.795872 2.303915 7.769464 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321204 8.355437 2.435642 5.383634 26 C 11.270060 10.483537 9.437419 3.713692 4.829004 27 C 12.590355 11.707450 10.706122 4.855403 3.506361 28 C 13.002174 11.894285 11.008970 5.056412 2.591694 29 C 12.161687 10.889724 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828921 31 C 14.406689 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991493 34 H 4.291931 4.220770 3.696761 5.770596 13.117948 35 H 6.711915 5.591529 6.048864 7.762745 14.318771 36 H 6.271082 4.752651 4.175285 2.554831 9.726297 37 H 9.155536 8.850867 7.639642 3.340623 7.706704 38 H 11.113038 10.540839 9.409813 4.073035 5.627614 39 H 13.384818 12.610738 11.561548 5.818419 3.488854 40 H 12.663884 11.238466 10.557855 4.853387 3.490808 41 H 10.203361 8.824274 8.115055 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978115 43 H 3.976958 3.229450 2.076829 4.559113 11.819210 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344734 3.973151 3.596003 2.563604 1.398168 17 C 4.845670 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729018 5.113389 4.359682 2.798106 19 C 5.075544 5.575838 4.446956 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803979 7.155897 5.615630 4.720324 5.829866 24 C 9.012554 7.591863 5.670037 4.785938 5.750575 25 C 10.377629 9.017455 6.990920 6.156748 7.027544 26 C 11.481554 9.980706 8.107882 7.287180 8.231468 27 C 12.749222 11.304555 9.344697 8.548201 9.429061 28 C 13.017581 11.747466 9.605192 8.834267 9.585641 29 C 12.061788 10.948509 8.689411 7.934543 8.580377 30 C 10.717840 9.578538 7.347812 6.561118 7.249649 31 C 14.392049 13.155759 10.978239 10.229297 10.940139 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164424 34 H 4.495500 3.750805 3.837961 2.795647 2.181871 35 H 6.026299 6.686941 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627322 7.870595 6.525840 5.665650 6.792303 38 H 11.451394 9.813133 8.150437 7.331466 8.366447 39 H 13.614518 12.086783 10.224347 9.433992 10.358322 40 H 12.455955 11.492252 9.143958 8.431329 8.956366 41 H 10.017125 9.040513 6.715175 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481326 5.646958 6.067213 5.479314 4.284495 23 C 6.414964 7.602346 8.202046 7.777731 6.647824 24 C 6.527165 7.604940 7.972615 7.379528 6.293723 25 C 7.832804 8.820432 9.069039 8.415444 7.410133 26 C 8.945287 9.968622 10.312200 9.730747 8.717214 27 C 10.172045 11.131827 11.384872 10.759258 9.803847 28 C 10.416307 11.275073 11.357234 10.635645 9.762931 29 C 9.485149 10.280398 10.246931 9.451547 8.620874 30 C 8.160471 9.013467 9.047370 8.270070 7.369422 31 C 11.776169 12.586599 12.607941 11.866742 11.047558 32 H 5.000555 5.241989 5.486655 5.394425 5.087132 33 H 4.300747 5.449099 6.348523 6.246866 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272327 8.465927 9.144889 8.791922 7.676537 38 H 8.983523 10.075274 10.557475 10.066530 9.009341 39 H 11.048855 12.032366 12.346595 11.765129 10.798658 40 H 9.907339 10.605314 10.431486 9.569855 8.831234 41 H 7.503740 8.288955 8.208089 7.354534 6.493001 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842527 10.005954 11.351722 33 H 4.647220 5.271738 6.603645 7.213392 8.658370 34 H 3.873503 4.588177 6.223188 6.566494 7.935155 35 H 6.005746 7.061174 9.142893 8.881034 9.915771 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403775 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770798 3.486516 5.206126 5.385002 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487298 13.738767 13.958790 12.959230 11.629349 33 H 9.507353 10.859049 11.417978 10.729578 9.360933 34 H 8.931239 10.212905 10.598087 9.781298 8.437585 35 H 11.153736 12.180370 12.100508 10.974752 9.830277 36 H 6.252469 7.325329 7.314263 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300315 9.451347 9.560344 8.541177 7.253258 43 H 7.709368 8.960086 9.317247 8.507819 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836681 4.164461 0.000000 34 H 11.984368 5.223680 3.852403 0.000000 35 H 13.307584 6.126669 7.329449 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821470 37 H 6.598442 10.681451 7.212194 6.970558 10.069933 38 H 4.576430 12.486847 9.236167 8.839386 11.426741 39 H 2.672284 14.623233 11.575200 11.020763 13.142550 40 H 2.674148 13.303322 11.360262 10.304010 11.101888 41 H 4.593631 10.882834 8.935051 7.895924 8.978547 42 H 10.884175 4.586840 3.829284 4.541558 6.136278 43 H 10.692101 5.131896 2.758262 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114995 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473793 10.384891 8.879231 43 H 3.314898 6.033935 7.672070 9.782434 9.039676 41 42 43 41 H 0.000000 42 H 6.513146 0.000000 43 H 6.669725 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470726637 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3127 2972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2598 1377. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 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 0.000000186 0.000000076 0.000000192 2 9 -0.000001531 -0.000000432 0.000000710 3 9 -0.000000546 -0.000000212 -0.000000452 4 8 -0.000000544 -0.000000180 -0.000000026 5 1 -0.000000576 -0.000000153 0.000000271 6 7 -0.000001512 -0.000000542 -0.000000701 7 7 -0.000001215 -0.000000415 -0.000000837 8 7 -0.000000970 -0.000000379 -0.000000715 9 7 0.000000520 0.000000146 0.000000069 10 7 0.000002569 0.000000831 0.000000500 11 6 -0.000001544 -0.000000503 -0.000000813 12 6 -0.000001137 -0.000000406 -0.000000607 13 6 -0.000000604 -0.000000225 -0.000000593 14 6 -0.000000527 -0.000000162 -0.000000188 15 6 -0.000000735 -0.000000261 0.000000043 16 6 -0.000001047 -0.000000302 0.000000270 17 6 -0.000001288 -0.000000365 0.000000442 18 6 -0.000001257 -0.000000403 0.000000306 19 6 -0.000000987 -0.000000276 0.000000053 20 6 -0.000000771 -0.000000231 -0.000000133 21 6 -0.000000124 -0.000000059 -0.000000127 22 6 0.000000193 0.000000087 0.000000023 23 6 0.000000631 0.000000231 0.000000289 24 6 0.000000757 0.000000265 0.000000229 25 6 0.000001176 0.000000376 0.000000268 26 6 0.000001456 0.000000487 0.000000378 27 6 0.000001815 0.000000596 0.000000464 28 6 0.000001898 0.000000612 0.000000361 29 6 0.000001598 0.000000524 0.000000259 30 6 0.000001249 0.000000375 0.000000192 31 6 0.000002248 0.000000747 0.000000481 32 1 -0.000001795 -0.000000621 -0.000000928 33 1 -0.000001007 -0.000000339 -0.000000525 34 1 -0.000001069 -0.000000313 0.000000394 35 1 -0.000001446 -0.000000410 0.000000473 36 1 -0.000000064 -0.000000040 -0.000000231 37 1 0.000000803 0.000000279 0.000000416 38 1 0.000001395 0.000000459 0.000000461 39 1 0.000002025 0.000000665 0.000000581 40 1 0.000001672 0.000000533 0.000000199 41 1 0.000001027 0.000000331 0.000000091 42 1 -0.000000517 -0.000000214 -0.000000795 43 1 -0.000000403 -0.000000177 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000791 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 0.000000013 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 23 24 25 59 Trust test= 0.00D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00263 0.00353 0.00516 0.00674 Eigenvalues --- 0.01150 0.01493 0.01545 0.01706 0.01797 Eigenvalues --- 0.01831 0.01839 0.01928 0.02064 0.02075 Eigenvalues --- 0.02083 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02217 0.02266 Eigenvalues --- 0.02370 0.02414 0.02450 0.02479 0.02511 Eigenvalues --- 0.02526 0.03926 0.04821 0.04996 0.05506 Eigenvalues --- 0.05917 0.06324 0.06724 0.07103 0.07430 Eigenvalues --- 0.07776 0.08493 0.09331 0.11271 0.12738 Eigenvalues --- 0.14942 0.15665 0.15805 0.15912 0.15975 Eigenvalues --- 0.15996 0.16004 0.16009 0.16039 0.16098 Eigenvalues --- 0.16198 0.16277 0.18906 0.21519 0.22061 Eigenvalues --- 0.22694 0.23009 0.23200 0.23688 0.23811 Eigenvalues --- 0.23873 0.24025 0.24230 0.24749 0.24998 Eigenvalues --- 0.25121 0.25217 0.25814 0.25893 0.26286 Eigenvalues --- 0.27659 0.28516 0.32155 0.33328 0.34319 Eigenvalues --- 0.34499 0.34790 0.34980 0.35246 0.35338 Eigenvalues --- 0.35368 0.35385 0.35450 0.35540 0.35825 Eigenvalues --- 0.35885 0.35980 0.36373 0.36917 0.40083 Eigenvalues --- 0.40816 0.40835 0.41231 0.41996 0.42526 Eigenvalues --- 0.43211 0.44081 0.44808 0.45687 0.45924 Eigenvalues --- 0.46660 0.46771 0.46919 0.47596 0.48701 Eigenvalues --- 0.49498 0.50995 0.51841 0.52453 0.52552 Eigenvalues --- 0.53659 0.53953 0.54471 0.55870 0.57328 Eigenvalues --- 0.59953 0.65857 1.26751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.41093052D-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= 6.73859287D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004329 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 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2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09285 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04956 0.00000 0.00000 0.00006 0.00006 0.04962 D81 0.05902 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08176 0.00000 0.00000 0.00006 0.00006 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.781498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357232 7.722661 2 9 0 -0.350032 7.417878 1.469941 3 9 0 2.952525 10.149522 4.814067 4 8 0 2.729965 5.925616 5.047765 5 1 0 1.785341 5.732439 4.980156 6 7 0 5.158027 6.088374 1.631731 7 7 0 4.905990 8.150175 2.525446 8 7 0 4.745914 7.199242 3.470946 9 7 0 1.882791 7.727777 8.746259 10 7 0 -0.105410 9.146808 15.942437 11 6 0 5.151562 7.433765 1.444398 12 6 0 4.894509 5.980110 2.920743 13 6 0 4.414269 7.548983 4.828298 14 6 0 2.914466 7.317072 5.135126 15 6 0 2.014345 8.094519 4.123215 16 6 0 1.193768 7.391102 3.236236 17 6 0 0.433769 8.105523 2.322816 18 6 0 0.417058 9.501058 2.306702 19 6 0 1.256532 10.198852 3.160273 20 6 0 2.045257 9.486311 4.024095 21 6 0 2.562796 7.842215 6.470921 22 6 0 2.206193 7.121752 7.593395 23 6 0 1.769285 5.504719 9.340525 24 6 0 1.643061 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069933 6.427782 12.128680 27 6 0 0.715947 6.893174 13.384885 28 6 0 0.558410 8.268913 13.596053 29 6 0 0.758838 9.171518 12.542645 30 6 0 1.112073 8.695778 11.291331 31 6 0 0.192373 8.753051 14.890469 32 1 0 5.339391 7.900522 0.486735 33 1 0 4.803766 5.067508 3.491710 34 1 0 1.168456 6.308355 3.198743 35 1 0 -0.298926 9.996205 1.650140 36 1 0 2.576833 8.920262 6.596039 37 1 0 1.618838 4.621669 9.947166 38 1 0 1.191387 5.359524 11.987080 39 1 0 0.562272 6.197524 14.202315 40 1 0 0.636489 10.236015 12.709953 41 1 0 1.268501 9.385517 10.469679 42 1 0 4.668207 8.597167 4.970406 43 1 0 4.998973 6.932059 5.514911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571709 0.966541 0.000000 6 N 6.810314 5.668551 5.611099 4.194195 4.765885 7 N 6.490817 5.410741 3.612645 4.005726 4.648602 8 N 5.286653 5.479096 3.704642 2.858765 3.632385 9 N 2.601584 7.617503 4.740392 4.200517 4.263144 10 N 9.340412 14.577455 11.584344 11.709368 11.636342 11 C 7.241322 5.501676 4.854459 4.595966 5.169868 12 C 5.541077 5.628252 4.973930 3.035201 3.737573 13 C 4.252227 5.830464 2.983237 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523135 16 C 5.027758 2.346025 3.632032 2.790912 2.478382 17 C 6.311348 1.347070 4.090036 4.177302 3.810476 18 C 7.048754 2.372390 3.624359 5.064262 4.818925 19 C 6.719221 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697772 22 C 1.769257 6.642189 4.177209 2.860998 2.989368 23 C 1.680854 8.372442 6.592653 4.419033 4.366341 24 C 2.560235 8.511649 6.059290 4.890797 4.877587 25 C 3.989375 9.734779 7.067202 6.350157 6.313076 26 C 4.673060 10.798394 8.420158 7.290215 7.217805 27 C 6.051784 11.974035 9.437425 8.631338 8.551630 28 C 6.758062 12.189837 9.294716 9.125783 9.064918 29 C 6.313453 11.265417 8.093187 8.402050 8.370914 30 C 5.006614 10.011518 6.888802 7.019508 7.004684 31 C 8.181811 13.497684 10.540514 10.550478 10.482172 32 H 8.287277 5.793891 5.429635 5.613587 6.125577 33 H 4.976079 6.014435 5.567998 2.730991 3.430525 34 H 4.736644 2.554527 4.532851 2.450241 1.971207 35 H 8.040100 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091025 2.197191 3.374686 3.660567 37 H 2.414109 9.141038 7.660587 5.190280 5.092418 38 H 4.382213 10.826958 8.803284 7.130342 7.041934 39 H 6.736180 12.823218 10.462829 9.411621 9.314527 40 H 7.149969 11.629833 8.229005 9.037218 9.019524 41 H 4.964070 9.353424 5.950260 6.595752 6.614149 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896810 6.723813 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929406 6.025426 0.000000 10 N 15.551660 14.356987 13.522813 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516553 12 C 1.320120 2.205804 1.345766 6.786857 14.303555 13 C 3.592297 2.430298 1.440386 4.668058 12.103910 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947617 4.639433 12.053825 16 C 4.470671 3.855128 3.565059 5.563133 12.892552 17 C 5.183156 4.477032 4.553476 6.595678 13.670006 18 C 5.880373 4.692893 5.039128 6.838187 13.650339 19 C 5.869765 4.233040 4.611937 6.140167 12.897496 20 C 5.192179 3.494997 3.581928 5.041594 12.115590 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732210 5.833582 4.842601 1.341995 8.896677 23 C 8.440956 7.955040 6.795859 2.303915 7.769462 24 C 8.857020 8.010921 6.990607 1.335865 6.853909 25 C 10.280142 9.321196 8.355425 2.435643 5.383633 26 C 11.270034 10.483515 9.437391 3.713691 4.829004 27 C 12.590330 11.707430 10.706096 4.855403 3.506361 28 C 13.002163 11.894280 11.008959 5.056413 2.591694 29 C 12.161690 10.889733 10.103582 4.214285 3.508009 30 C 10.792413 9.567248 8.752305 2.829916 4.828921 31 C 14.406678 13.246714 12.391714 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574148 13.991473 34 H 4.291922 4.220757 3.696752 5.770613 13.117976 35 H 6.711917 5.591524 6.048863 7.762767 14.318823 36 H 6.271085 4.752655 4.175287 2.554831 9.726301 37 H 9.155520 8.850856 7.639628 3.340622 7.706698 38 H 11.112998 10.540803 9.409770 4.073032 5.627615 39 H 13.384785 12.610710 11.561513 5.818418 3.488854 40 H 12.663896 11.238486 10.557870 4.853390 3.490808 41 H 10.203377 8.824298 8.115077 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978105 43 H 3.976957 3.229451 2.076829 4.559098 11.819186 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560154 1.561603 0.000000 16 C 4.344726 3.973150 3.596000 2.563604 1.398168 17 C 4.845663 4.977258 4.736196 3.832048 2.395783 18 C 5.237633 5.729022 5.113388 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529560 4.650706 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825154 5.510360 3.564252 2.565714 3.609049 23 C 8.803968 7.155881 5.615617 4.720323 5.829875 24 C 9.012545 7.591850 5.670024 4.785937 5.750586 25 C 10.377621 9.017441 6.990907 6.156747 7.027557 26 C 11.481532 9.980676 8.107851 7.287176 8.231488 27 C 12.749202 11.304527 9.344670 8.548198 9.429082 28 C 13.017574 11.747451 9.605180 8.834268 9.585657 29 C 12.061795 10.948509 8.689416 7.934547 8.580386 30 C 10.717847 9.578540 7.347819 6.561121 7.249655 31 C 14.392043 13.155745 10.978227 10.229298 10.940156 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366128 4.164429 34 H 4.495487 3.750800 3.837956 2.795646 2.181870 35 H 6.026297 6.686944 6.189006 5.445068 3.883778 36 H 5.947966 5.246324 2.895079 2.195103 2.667040 37 H 9.627310 7.870579 6.525827 5.665649 6.792313 38 H 11.451359 9.813089 8.150391 7.331458 8.366471 39 H 13.614489 12.086745 10.224310 9.433987 10.358347 40 H 12.455972 11.492263 9.143974 8.431335 8.956370 41 H 10.017146 9.040529 6.715199 5.953581 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669996 4.969575 4.268543 2.992968 22 C 4.481338 5.646972 6.067226 5.479323 4.284501 23 C 6.414983 7.602370 8.202068 7.777745 6.647832 24 C 6.527185 7.604965 7.972640 7.379544 6.293732 25 C 7.832828 8.820463 9.069069 8.415466 7.410146 26 C 8.945327 9.968675 10.312252 9.730782 8.717233 27 C 10.172085 11.131881 11.384926 10.759295 9.803867 28 C 10.416335 11.275109 11.357271 10.635673 9.762948 29 C 9.485161 10.280413 10.246948 9.451562 8.620885 30 C 8.160478 9.013476 9.047380 8.270079 7.369430 31 C 11.776198 12.586638 12.607981 11.866772 11.047576 32 H 5.000546 5.241979 5.486652 5.394429 5.087137 33 H 4.300750 5.449103 6.348529 6.246873 5.236280 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272346 8.465951 9.144911 8.791937 7.676545 38 H 8.983573 10.075341 10.557539 10.066572 9.009362 39 H 11.048904 12.032433 12.346661 11.765174 10.798681 40 H 9.907341 10.605315 10.431489 9.569861 8.831241 41 H 7.503731 8.288941 8.208076 7.354528 6.493001 42 H 4.066161 5.018157 5.097509 4.181088 2.926764 43 H 4.458999 5.692765 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791940 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691875 4.221585 32 H 6.597224 7.805642 9.842517 10.005947 11.351716 33 H 4.647220 5.271730 6.603626 7.213376 8.658353 34 H 3.873508 4.588189 6.223208 6.566514 7.935178 35 H 6.005752 7.061189 9.142919 8.881062 9.915807 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202623 4.841461 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623392 3.405004 41 H 4.477393 3.778480 4.072636 2.667571 2.149537 42 H 2.693372 3.888244 6.088097 5.900047 7.096269 43 H 2.770794 3.486503 5.206103 5.384979 6.700192 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487279 13.738750 13.958786 12.959239 11.629358 33 H 9.507319 10.859016 11.417959 10.729574 9.360932 34 H 8.931279 10.212946 10.598113 9.781308 8.437592 35 H 11.153798 12.180435 12.100553 10.974772 9.830290 36 H 6.252465 7.325327 7.314266 6.223372 4.923585 37 H 2.884847 4.218158 5.266998 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300283 9.451318 9.560333 8.541185 7.253269 43 H 7.709319 8.960040 9.317223 8.507818 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836662 4.164461 0.000000 34 H 11.984395 5.223665 3.852403 0.000000 35 H 13.307633 6.126664 7.329455 4.260472 0.000000 36 H 8.631986 6.781975 5.425846 4.510787 5.821474 37 H 6.598436 10.681440 7.212174 6.970579 10.069960 38 H 4.576431 12.486815 9.236118 8.839439 11.426818 39 H 2.672284 14.623208 11.575158 11.020814 13.142630 40 H 2.674148 13.303341 11.360268 10.304010 11.101891 41 H 4.593631 10.882855 8.935064 7.895913 8.978532 42 H 10.884165 4.586841 3.829284 4.541553 6.136276 43 H 10.692077 5.131896 2.758260 4.519568 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210971 0.000000 39 H 8.326295 4.658963 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805206 4.303146 4.959296 2.478228 42 H 2.668504 7.061967 8.473744 10.384851 8.879255 43 H 3.314898 6.033913 7.671998 9.782375 9.039692 41 42 43 41 H 0.000000 42 H 6.513179 0.000000 43 H 6.669754 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167492 0.0585084 0.0553871 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 2805.6467432987 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000061 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2167 1835. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0070 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 0.000000202 0.000000071 0.000000156 2 9 -0.000001538 -0.000000429 0.000000725 3 9 -0.000000549 -0.000000205 -0.000000441 4 8 -0.000000570 -0.000000133 -0.000000014 5 1 -0.000000578 -0.000000174 0.000000269 6 7 -0.000001510 -0.000000479 -0.000000698 7 7 -0.000001203 -0.000000411 -0.000000828 8 7 -0.000000996 -0.000000339 -0.000000666 9 7 0.000000519 0.000000194 0.000000070 10 7 0.000002558 0.000000835 0.000000507 11 6 -0.000001542 -0.000000583 -0.000000839 12 6 -0.000001146 -0.000000419 -0.000000668 13 6 -0.000000586 -0.000000217 -0.000000631 14 6 -0.000000451 -0.000000259 -0.000000185 15 6 -0.000000810 -0.000000152 -0.000000034 16 6 -0.000001022 -0.000000335 0.000000307 17 6 -0.000001259 -0.000000360 0.000000440 18 6 -0.000001233 -0.000000283 0.000000373 19 6 -0.000001008 -0.000000441 0.000000007 20 6 -0.000000791 -0.000000226 -0.000000157 21 6 -0.000000110 0.000000014 -0.000000166 22 6 0.000000154 0.000000003 0.000000032 23 6 0.000000666 0.000000208 0.000000302 24 6 0.000000816 0.000000247 0.000000223 25 6 0.000001133 0.000000387 0.000000271 26 6 0.000001432 0.000000477 0.000000438 27 6 0.000001790 0.000000582 0.000000470 28 6 0.000001882 0.000000624 0.000000421 29 6 0.000001629 0.000000511 0.000000255 30 6 0.000001245 0.000000420 0.000000211 31 6 0.000002282 0.000000713 0.000000410 32 1 -0.000001802 -0.000000618 -0.000000906 33 1 -0.000001008 -0.000000349 -0.000000520 34 1 -0.000001066 -0.000000304 0.000000385 35 1 -0.000001421 -0.000000421 0.000000487 36 1 -0.000000059 -0.000000027 -0.000000232 37 1 0.000000782 0.000000261 0.000000400 38 1 0.000001360 0.000000473 0.000000491 39 1 0.000002017 0.000000669 0.000000564 40 1 0.000001685 0.000000535 0.000000195 41 1 0.000001040 0.000000328 0.000000101 42 1 -0.000000538 -0.000000214 -0.000000791 43 1 -0.000000398 -0.000000175 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 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 23 24 25 60 DE= -2.14D-11 DEPred=-5.78D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00271 0.00333 0.00514 0.00665 Eigenvalues --- 0.01148 0.01488 0.01545 0.01706 0.01797 Eigenvalues --- 0.01824 0.01838 0.01924 0.02065 0.02075 Eigenvalues --- 0.02084 0.02133 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02186 0.02210 0.02217 0.02268 Eigenvalues --- 0.02373 0.02416 0.02456 0.02478 0.02511 Eigenvalues --- 0.02526 0.03915 0.04816 0.05000 0.05506 Eigenvalues --- 0.05896 0.06321 0.06720 0.07111 0.07425 Eigenvalues --- 0.07770 0.08493 0.09313 0.11262 0.12744 Eigenvalues --- 0.14969 0.15647 0.15795 0.15913 0.15967 Eigenvalues --- 0.15995 0.16003 0.16009 0.16041 0.16097 Eigenvalues --- 0.16195 0.16253 0.18856 0.21490 0.22061 Eigenvalues --- 0.22689 0.23012 0.23206 0.23678 0.23781 Eigenvalues --- 0.23865 0.24027 0.24217 0.24737 0.24997 Eigenvalues --- 0.25118 0.25217 0.25822 0.25917 0.26271 Eigenvalues --- 0.27663 0.28519 0.32140 0.33383 0.34306 Eigenvalues --- 0.34498 0.34758 0.34981 0.35243 0.35338 Eigenvalues --- 0.35368 0.35385 0.35450 0.35540 0.35824 Eigenvalues --- 0.35881 0.35987 0.36286 0.36841 0.40066 Eigenvalues --- 0.40792 0.40843 0.41230 0.42001 0.42528 Eigenvalues --- 0.43213 0.44062 0.44805 0.45686 0.45891 Eigenvalues --- 0.46663 0.46770 0.46919 0.47616 0.48666 Eigenvalues --- 0.49501 0.50972 0.51818 0.52450 0.52548 Eigenvalues --- 0.53612 0.53950 0.54477 0.55848 0.57333 Eigenvalues --- 0.59957 0.65938 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.49687677D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.69560119D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004695 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78166 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01770 0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09279 -0.00000 0.00000 -0.00007 -0.00007 -3.09285 D80 0.04962 -0.00000 0.00000 -0.00006 -0.00006 0.04955 D81 0.05909 -0.00000 0.00000 -0.00007 -0.00007 0.05902 D82 -3.08170 -0.00000 0.00000 -0.00007 -0.00007 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.367042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357229 7.722668 2 9 0 -0.350057 7.417845 1.469982 3 9 0 2.952522 10.149519 4.814063 4 8 0 2.729996 5.925612 5.047771 5 1 0 1.785374 5.732426 4.980165 6 7 0 5.158021 6.088399 1.631708 7 7 0 4.905983 8.150196 2.525433 8 7 0 4.745918 7.199259 3.470931 9 7 0 1.882808 7.727774 8.746261 10 7 0 -0.105443 9.146821 15.942421 11 6 0 5.151549 7.433790 1.444380 12 6 0 4.894514 5.980129 2.920722 13 6 0 4.414283 7.548994 4.828287 14 6 0 2.914485 7.317069 5.135128 15 6 0 2.014347 8.094508 4.123226 16 6 0 1.193764 7.391083 3.236259 17 6 0 0.433750 8.105497 2.322846 18 6 0 0.417031 9.501032 2.306728 19 6 0 1.256510 10.198833 3.160287 20 6 0 2.045249 9.486300 4.024102 21 6 0 2.562820 7.842212 6.470925 22 6 0 2.206217 7.121748 7.593400 23 6 0 1.769307 5.504716 9.340530 24 6 0 1.643074 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069854 6.427779 12.128661 27 6 0 0.715858 6.893175 13.384862 28 6 0 0.558395 8.268920 13.596044 29 6 0 0.758903 9.171527 12.542653 30 6 0 1.112146 8.695783 11.291343 31 6 0 0.192348 8.753062 14.890456 32 1 0 5.339368 7.900552 0.486717 33 1 0 4.803779 5.067525 3.491686 34 1 0 1.168458 6.308336 3.198768 35 1 0 -0.298965 9.996173 1.650174 36 1 0 2.576853 8.920258 6.596041 37 1 0 1.618865 4.621665 9.947171 38 1 0 1.191245 5.359516 11.987050 39 1 0 0.562118 6.197523 14.202278 40 1 0 0.636611 10.236029 12.709972 41 1 0 1.268637 9.385524 10.469705 42 1 0 4.668213 8.597180 4.970394 43 1 0 4.999000 6.932074 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668554 5.611088 4.194197 4.765881 7 N 6.490827 5.410755 3.612635 4.005731 4.648604 8 N 5.286665 5.479100 3.704633 2.858766 3.632383 9 N 2.601584 7.617479 4.740393 4.200517 4.263142 10 N 9.340414 14.577403 11.584339 11.709369 11.636337 11 C 7.241334 5.501688 4.854448 4.595970 5.169869 12 C 5.541091 5.628250 4.973920 3.035200 3.737567 13 C 4.252238 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478378 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989367 23 C 1.680854 8.372413 6.592655 4.419034 4.366336 24 C 2.560235 8.511617 6.059292 4.890798 4.877583 25 C 3.989376 9.734741 7.067202 6.350158 6.313071 26 C 4.673062 10.798325 8.420163 7.290217 7.217789 27 C 6.051787 11.973964 9.437427 8.631339 8.551615 28 C 6.758064 12.189791 9.294713 9.125784 9.064913 29 C 6.313454 11.265400 8.093179 8.402050 8.370919 30 C 5.006615 10.011509 6.888795 7.019508 7.004691 31 C 8.181813 13.497634 10.540510 10.550478 10.482167 32 H 8.287288 5.793908 5.429623 5.613592 6.125578 33 H 4.976093 6.014426 5.567989 2.730986 3.430514 34 H 4.736629 2.554526 4.532852 2.450242 1.971201 35 H 8.040086 2.585122 4.539369 6.106369 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141007 7.660588 5.190281 5.092412 38 H 4.382217 10.826868 8.803294 7.130345 7.041910 39 H 6.736183 12.823128 10.462834 9.411622 9.314506 40 H 7.149969 11.629835 8.228992 9.037217 9.019535 41 H 4.964070 9.353446 5.950248 6.595752 6.614166 42 H 4.915410 6.231111 2.319006 3.301507 4.064194 43 H 3.896828 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025433 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484954 3.304179 2.947616 4.639424 12.053806 16 C 4.470672 3.855139 3.565062 5.563116 12.892521 17 C 5.183154 4.477041 4.553478 6.595658 13.669964 18 C 5.880366 4.692897 5.039126 6.838168 13.650296 19 C 5.869754 4.233038 4.611932 6.140154 12.897465 20 C 5.192170 3.494994 3.581922 5.041586 12.115570 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896676 23 C 8.440972 7.955052 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280154 9.321205 8.355438 2.435642 5.383634 26 C 11.270063 10.483539 9.437422 3.713692 4.829004 27 C 12.590357 11.707452 10.706124 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161687 10.889724 10.103577 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828921 31 C 14.406690 13.246720 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991494 34 H 4.291929 4.220772 3.696760 5.770595 13.117946 35 H 6.711910 5.591528 6.048862 7.762746 14.318770 36 H 6.271081 4.752652 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706705 38 H 11.113042 10.540843 9.409817 4.073036 5.627614 39 H 13.384821 12.610741 11.561551 5.818420 3.488854 40 H 12.663882 11.238464 10.557853 4.853387 3.490808 41 H 10.203359 8.824273 8.115053 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978117 43 H 3.976959 3.229450 2.076830 4.559115 11.819212 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769877 2.560154 1.561604 0.000000 16 C 4.344734 3.973148 3.596002 2.563604 1.398168 17 C 4.845670 4.977254 4.736198 3.832049 2.395783 18 C 5.237632 5.729014 5.113388 4.359682 2.798106 19 C 5.075542 5.575834 4.446954 3.866969 2.435109 20 C 4.529554 4.650697 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825159 5.510367 3.564259 2.565715 3.609042 23 C 8.803980 7.155897 5.615631 4.720324 5.829866 24 C 9.012555 7.591864 5.670038 4.785938 5.750575 25 C 10.377630 9.017456 6.990921 6.156748 7.027544 26 C 11.481557 9.980709 8.107885 7.287181 8.231467 27 C 12.749224 11.304558 9.344700 8.548201 9.429060 28 C 13.017582 11.747467 9.605193 8.834267 9.585640 29 C 12.061788 10.948509 8.689411 7.934543 8.580377 30 C 10.717839 9.578537 7.347812 6.561117 7.249649 31 C 14.392050 13.155760 10.978240 10.229297 10.940138 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164421 34 H 4.495502 3.750802 3.837960 2.795647 2.181871 35 H 6.026297 6.686936 6.189006 5.445068 3.883778 36 H 5.947963 5.246320 2.895077 2.195103 2.667038 37 H 9.627323 7.870596 6.525841 5.665650 6.792303 38 H 11.451398 9.813137 8.150441 7.331467 8.366446 39 H 13.614521 12.086786 10.224351 9.433992 10.358321 40 H 12.455953 11.492251 9.143956 8.431328 8.956366 41 H 10.017123 9.040511 6.715172 5.953573 6.519249 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481326 5.646958 6.067214 5.479315 4.284496 23 C 6.414964 7.602346 8.202047 7.777731 6.647824 24 C 6.527165 7.604940 7.972616 7.379528 6.293723 25 C 7.832803 8.820432 9.069039 8.415445 7.410133 26 C 8.945285 9.968620 10.312198 9.730746 8.717214 27 C 10.172042 11.131824 11.384870 10.759257 9.803846 28 C 10.416306 11.275071 11.357233 10.635645 9.762931 29 C 9.485149 10.280399 10.246932 9.451548 8.620874 30 C 8.160471 9.013468 9.047372 8.270071 7.369423 31 C 11.776167 12.586597 12.607940 11.866741 11.047557 32 H 5.000557 5.241989 5.486654 5.394423 5.087131 33 H 4.300742 5.449093 6.348517 6.246861 5.236270 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272326 8.465927 9.144889 8.791923 7.676537 38 H 8.983519 10.075270 10.557472 10.066529 9.009340 39 H 11.048852 12.032362 12.346592 11.765127 10.798657 40 H 9.907340 10.605315 10.431488 9.569856 8.831234 41 H 7.503742 8.288958 8.208092 7.354537 6.493002 42 H 4.066164 5.018160 5.097510 4.181087 2.926762 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019099 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842528 10.005955 11.351723 33 H 4.647219 5.271737 6.603645 7.213392 8.658371 34 H 3.873503 4.588177 6.223187 6.566493 7.935154 35 H 6.005747 7.061175 9.142894 8.881034 9.915772 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712805 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651581 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096282 43 H 2.770798 3.486517 5.206127 5.385003 6.700217 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487300 13.738769 13.958791 12.959229 11.629348 33 H 9.507356 10.859052 11.417980 10.729578 9.360933 34 H 8.931236 10.212903 10.598085 9.781297 8.437585 35 H 11.153734 12.180368 12.100507 10.974754 9.830280 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218163 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300318 9.451350 9.560345 8.541176 7.253257 43 H 7.709373 8.960090 9.317249 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984366 5.223682 3.852398 0.000000 35 H 13.307583 6.126667 7.329443 4.260471 0.000000 36 H 8.631983 6.781971 5.425843 4.510785 5.821471 37 H 6.598443 10.681452 7.212194 6.970557 10.069934 38 H 4.576430 12.486851 9.236172 8.839382 11.426738 39 H 2.672283 14.623235 11.575204 11.020760 13.142546 40 H 2.674148 13.303320 11.360261 10.304011 11.101891 41 H 4.593630 10.882832 8.935049 7.895926 8.978552 42 H 10.884176 4.586839 3.829285 4.541557 6.136277 43 H 10.692103 5.131896 2.758264 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210971 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547972 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473798 10.384895 8.879229 43 H 3.314898 6.033936 7.672076 9.782440 9.039674 41 42 43 41 H 0.000000 42 H 6.513143 0.000000 43 H 6.669722 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471110909 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000068 -0.000038 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2026 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2697 243. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 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 0.000000180 0.000000080 0.000000233 2 9 -0.000001520 -0.000000427 0.000000700 3 9 -0.000000532 -0.000000211 -0.000000452 4 8 -0.000000499 -0.000000202 -0.000000035 5 1 -0.000000606 -0.000000148 0.000000272 6 7 -0.000001513 -0.000000554 -0.000000750 7 7 -0.000001211 -0.000000461 -0.000000827 8 7 -0.000000971 -0.000000385 -0.000000734 9 7 0.000000538 0.000000145 0.000000019 10 7 0.000002581 0.000000823 0.000000484 11 6 -0.000001553 -0.000000469 -0.000000809 12 6 -0.000001117 -0.000000354 -0.000000543 13 6 -0.000000633 -0.000000251 -0.000000582 14 6 -0.000000555 -0.000000053 -0.000000217 15 6 -0.000000693 -0.000000400 0.000000108 16 6 -0.000001057 -0.000000260 0.000000255 17 6 -0.000001295 -0.000000337 0.000000455 18 6 -0.000001263 -0.000000493 0.000000270 19 6 -0.000001018 -0.000000176 0.000000040 20 6 -0.000000759 -0.000000228 -0.000000115 21 6 -0.000000133 -0.000000093 -0.000000148 22 6 0.000000191 0.000000121 0.000000074 23 6 0.000000614 0.000000221 0.000000252 24 6 0.000000714 0.000000254 0.000000256 25 6 0.000001206 0.000000390 0.000000255 26 6 0.000001461 0.000000482 0.000000376 27 6 0.000001817 0.000000654 0.000000472 28 6 0.000001905 0.000000593 0.000000350 29 6 0.000001579 0.000000503 0.000000298 30 6 0.000001254 0.000000371 0.000000174 31 6 0.000002235 0.000000757 0.000000492 32 1 -0.000001789 -0.000000626 -0.000000942 33 1 -0.000001008 -0.000000353 -0.000000518 34 1 -0.000001077 -0.000000312 0.000000396 35 1 -0.000001458 -0.000000406 0.000000479 36 1 -0.000000065 -0.000000039 -0.000000223 37 1 0.000000813 0.000000279 0.000000433 38 1 0.000001410 0.000000436 0.000000439 39 1 0.000002030 0.000000663 0.000000576 40 1 0.000001668 0.000000533 0.000000196 41 1 0.000001023 0.000000332 0.000000083 42 1 -0.000000499 -0.000000214 -0.000000791 43 1 -0.000000397 -0.000000185 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000028 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 23 24 25 61 DE= 1.82D-11 DEPred=-8.37D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00064 0.00257 0.00360 0.00518 0.00680 Eigenvalues --- 0.01151 0.01493 0.01546 0.01706 0.01797 Eigenvalues --- 0.01827 0.01842 0.01931 0.02065 0.02075 Eigenvalues --- 0.02083 0.02131 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02187 0.02210 0.02218 0.02266 Eigenvalues --- 0.02373 0.02416 0.02454 0.02481 0.02511 Eigenvalues --- 0.02527 0.03927 0.04818 0.04998 0.05507 Eigenvalues --- 0.05930 0.06331 0.06726 0.07101 0.07427 Eigenvalues --- 0.07777 0.08493 0.09338 0.11269 0.12737 Eigenvalues --- 0.14942 0.15665 0.15808 0.15913 0.15976 Eigenvalues --- 0.15996 0.16004 0.16009 0.16041 0.16098 Eigenvalues --- 0.16201 0.16283 0.18920 0.21505 0.22062 Eigenvalues --- 0.22699 0.23008 0.23200 0.23687 0.23826 Eigenvalues --- 0.23869 0.24033 0.24238 0.24752 0.25000 Eigenvalues --- 0.25125 0.25222 0.25829 0.25916 0.26295 Eigenvalues --- 0.27659 0.28522 0.32147 0.33371 0.34321 Eigenvalues --- 0.34496 0.34797 0.34981 0.35245 0.35339 Eigenvalues --- 0.35367 0.35384 0.35450 0.35541 0.35828 Eigenvalues --- 0.35887 0.35987 0.36405 0.36924 0.40106 Eigenvalues --- 0.40822 0.40844 0.41223 0.41999 0.42529 Eigenvalues --- 0.43220 0.44104 0.44809 0.45689 0.45934 Eigenvalues --- 0.46662 0.46776 0.46929 0.47613 0.48715 Eigenvalues --- 0.49517 0.50982 0.51841 0.52449 0.52578 Eigenvalues --- 0.53682 0.53952 0.54475 0.55842 0.57324 Eigenvalues --- 0.59961 0.65903 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.28574963D-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: 0.42483 0.57517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002636 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 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2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 -0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 0.00000 2.07192 A31 2.13924 -0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 -0.00000 0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 -0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 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2.10977 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 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0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00001 0.00000 -0.00001 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 -0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000026 0.000004 NO Predicted change in Energy=-1.072759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357230 7.722664 2 9 0 -0.350045 7.417865 1.469962 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729980 5.925614 5.047767 5 1 0 1.785357 5.732433 4.980160 6 7 0 5.158024 6.088385 1.631719 7 7 0 4.905986 8.150184 2.525439 8 7 0 4.745917 7.199249 3.470938 9 7 0 1.882799 7.727775 8.746260 10 7 0 -0.105427 9.146815 15.942429 11 6 0 5.151555 7.433776 1.444389 12 6 0 4.894512 5.980118 2.920733 13 6 0 4.414276 7.548987 4.828292 14 6 0 2.914476 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123220 16 6 0 1.193766 7.391094 3.236248 17 6 0 0.433760 8.105513 2.322832 18 6 0 0.417045 9.501047 2.306716 19 6 0 1.256522 10.198844 3.160281 20 6 0 2.045255 9.486306 4.024099 21 6 0 2.562808 7.842213 6.470923 22 6 0 2.206205 7.121749 7.593397 23 6 0 1.769295 5.504717 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069899 6.427781 12.128672 27 6 0 0.715908 6.893175 13.384874 28 6 0 0.558402 8.268917 13.596048 29 6 0 0.758865 9.171522 12.542647 30 6 0 1.112104 8.695780 11.291336 31 6 0 0.192361 8.753056 14.890462 32 1 0 5.339378 7.900535 0.486726 33 1 0 4.803774 5.067515 3.491698 34 1 0 1.168457 6.308347 3.198755 35 1 0 -0.298945 9.996192 1.650159 36 1 0 2.576844 8.920260 6.596040 37 1 0 1.618849 4.621667 9.947168 38 1 0 1.191326 5.359521 11.987068 39 1 0 0.562205 6.197524 14.202298 40 1 0 0.636540 10.236022 12.709960 41 1 0 1.268559 9.385520 10.469690 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998986 6.932064 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810320 5.668554 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612639 4.005728 4.648602 8 N 5.286659 5.479099 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740392 4.200518 4.263143 10 N 9.340413 14.577428 11.584342 11.709369 11.636339 11 C 7.241328 5.501682 4.854453 4.595968 5.169868 12 C 5.541084 5.628253 4.973925 3.035201 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642180 4.177210 2.860999 2.989368 23 C 1.680854 8.372427 6.592654 4.419034 4.366339 24 C 2.560235 8.511632 6.059291 4.890798 4.877585 25 C 3.989375 9.734760 7.067202 6.350158 6.313074 26 C 4.673061 10.798361 8.420160 7.290216 7.217798 27 C 6.051785 11.974001 9.437426 8.631339 8.551623 28 C 6.758063 12.189813 9.294715 9.125783 9.064915 29 C 6.313454 11.265406 8.093183 8.402050 8.370915 30 C 5.006614 10.011510 6.888799 7.019508 7.004686 31 C 8.181812 13.497658 10.540512 10.550478 10.482170 32 H 8.287282 5.793898 5.429629 5.613589 6.125577 33 H 4.976087 6.014433 5.567994 2.730990 3.430521 34 H 4.736637 2.554526 4.532851 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141022 7.660588 5.190281 5.092415 38 H 4.382215 10.826917 8.803288 7.130344 7.041923 39 H 6.736181 12.823176 10.462831 9.411622 9.314518 40 H 7.149969 11.629829 8.228999 9.037218 9.019528 41 H 4.964070 9.353430 5.950255 6.595752 6.614156 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639428 12.053815 16 C 4.470672 3.855133 3.565061 5.563124 12.892536 17 C 5.183157 4.477036 4.553477 6.595667 13.669984 18 C 5.880371 4.692895 5.039128 6.838176 13.650316 19 C 5.869761 4.233039 4.611935 6.140160 12.897479 20 C 5.192175 3.494995 3.581926 5.041589 12.115580 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440964 7.955046 6.795866 2.303915 7.769463 24 C 8.857026 8.010925 6.990613 1.335865 6.853910 25 C 10.280148 9.321200 8.355432 2.435643 5.383633 26 C 11.270047 10.483526 9.437405 3.713691 4.829004 27 C 12.590343 11.707440 10.706109 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752303 2.829915 4.828921 31 C 14.406684 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291927 4.220763 3.696757 5.770604 13.117961 35 H 6.711915 5.591526 6.048864 7.762755 14.318794 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639636 3.340623 7.706701 38 H 11.113018 10.540821 9.409791 4.073033 5.627615 39 H 13.384802 12.610724 11.561531 5.818419 3.488854 40 H 12.663891 11.238477 10.557864 4.853389 3.490808 41 H 10.203370 8.824287 8.115067 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978111 43 H 3.976958 3.229451 2.076829 4.559106 11.819199 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845666 4.977258 4.736197 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866968 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803974 7.155889 5.615624 4.720324 5.829870 24 C 9.012550 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156748 7.027550 26 C 11.481544 9.980692 8.107867 7.287178 8.231478 27 C 12.749212 11.304542 9.344684 8.548200 9.429071 28 C 13.017578 11.747459 9.605186 8.834267 9.585648 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155753 10.978234 10.229298 10.940146 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495494 3.750803 3.837958 2.795647 2.181871 35 H 6.026298 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870588 6.525834 5.665650 6.792308 38 H 11.451377 9.813111 8.150413 7.331462 8.366459 39 H 13.614504 12.086764 10.224329 9.433990 10.358335 40 H 12.455964 11.492259 9.143967 8.431332 8.956367 41 H 10.017136 9.040522 6.715188 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202057 7.777738 6.647827 24 C 6.527175 7.604952 7.972627 7.379535 6.293727 25 C 7.832815 8.820447 9.069053 8.415454 7.410139 26 C 8.945307 9.968648 10.312226 9.730764 8.717224 27 C 10.172064 11.131853 11.384898 10.759276 9.803856 28 C 10.416320 11.275089 11.357251 10.635658 9.762939 29 C 9.485153 10.280404 10.246937 9.451553 8.620879 30 C 8.160473 9.013469 9.047373 8.270073 7.369425 31 C 11.776182 12.586617 12.607959 11.866755 11.047566 32 H 5.000551 5.241984 5.486653 5.394426 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272336 8.465939 9.144900 8.791929 7.676541 38 H 8.983548 10.075308 10.557507 10.066552 9.009352 39 H 11.048880 12.032400 12.346628 11.765151 10.798669 40 H 9.907337 10.605311 10.431484 9.569855 8.831236 41 H 7.503733 8.288944 8.208079 7.354529 6.493000 42 H 4.066162 5.018159 5.097510 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005951 11.351719 33 H 4.647220 5.271734 6.603636 7.213385 8.658362 34 H 3.873505 4.588183 6.223198 6.566504 7.935166 35 H 6.005749 7.061181 9.142906 8.881047 9.915788 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088103 5.900053 7.096276 43 H 2.770796 3.486510 5.206116 5.384991 6.700205 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487288 13.738759 13.958788 12.959234 11.629353 33 H 9.507337 10.859034 11.417970 10.729578 9.360934 34 H 8.931259 10.212925 10.598099 9.781301 8.437587 35 H 11.153767 12.180401 12.100528 10.974759 9.830281 36 H 6.252467 7.325328 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300299 9.451332 9.560339 8.541182 7.253265 43 H 7.709344 8.960064 9.317236 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836673 4.164461 0.000000 34 H 11.984380 5.223673 3.852403 0.000000 35 H 13.307607 6.126666 7.329452 4.260472 0.000000 36 H 8.631984 6.781973 5.425845 4.510786 5.821472 37 H 6.598439 10.681446 7.212185 6.970568 10.069946 38 H 4.576431 12.486831 9.236143 8.839413 11.426780 39 H 2.672284 14.623220 11.575179 11.020789 13.142589 40 H 2.674148 13.303332 11.360266 10.304008 11.101885 41 H 4.593631 10.882845 8.935059 7.895917 8.978536 42 H 10.884170 4.586840 3.829284 4.541555 6.136277 43 H 10.692090 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450569 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115002 4.805208 4.303147 4.959296 2.478228 42 H 2.668502 7.061973 8.473768 10.384871 8.879245 43 H 3.314899 6.033925 7.672034 9.782405 9.039687 41 42 43 41 H 0.000000 42 H 6.513164 0.000000 43 H 6.669742 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469268016 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000039 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2363 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2900 231. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0070 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 0.000000185 0.000000074 0.000000196 2 9 -0.000001533 -0.000000431 0.000000718 3 9 -0.000000523 -0.000000185 -0.000000430 4 8 -0.000000550 -0.000000168 -0.000000012 5 1 -0.000000584 -0.000000165 0.000000268 6 7 -0.000001508 -0.000000506 -0.000000740 7 7 -0.000001223 -0.000000466 -0.000000791 8 7 -0.000000973 -0.000000322 -0.000000700 9 7 0.000000517 0.000000174 0.000000068 10 7 0.000002566 0.000000827 0.000000488 11 6 -0.000001535 -0.000000542 -0.000000827 12 6 -0.000001154 -0.000000378 -0.000000601 13 6 -0.000000574 -0.000000230 -0.000000652 14 6 -0.000000500 -0.000000161 -0.000000205 15 6 -0.000000775 -0.000000261 -0.000000001 16 6 -0.000001030 -0.000000304 0.000000295 17 6 -0.000001270 -0.000000361 0.000000447 18 6 -0.000001256 -0.000000363 0.000000325 19 6 -0.000001015 -0.000000309 0.000000014 20 6 -0.000000790 -0.000000262 -0.000000143 21 6 -0.000000118 -0.000000042 -0.000000135 22 6 0.000000178 0.000000040 0.000000047 23 6 0.000000647 0.000000214 0.000000281 24 6 0.000000779 0.000000252 0.000000195 25 6 0.000001162 0.000000387 0.000000274 26 6 0.000001437 0.000000470 0.000000417 27 6 0.000001799 0.000000585 0.000000465 28 6 0.000001891 0.000000600 0.000000389 29 6 0.000001620 0.000000525 0.000000245 30 6 0.000001258 0.000000408 0.000000190 31 6 0.000002255 0.000000747 0.000000485 32 1 -0.000001798 -0.000000621 -0.000000918 33 1 -0.000001007 -0.000000359 -0.000000518 34 1 -0.000001066 -0.000000300 0.000000391 35 1 -0.000001429 -0.000000416 0.000000485 36 1 -0.000000063 -0.000000030 -0.000000231 37 1 0.000000798 0.000000278 0.000000412 38 1 0.000001380 0.000000460 0.000000466 39 1 0.000002017 0.000000668 0.000000569 40 1 0.000001681 0.000000541 0.000000200 41 1 0.000001036 0.000000325 0.000000099 42 1 -0.000000528 -0.000000219 -0.000000789 43 1 -0.000000404 -0.000000176 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000000791 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 0.000000008 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 23 24 25 62 DE= -5.00D-12 DEPred=-1.07D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00074 0.00269 0.00334 0.00515 0.00661 Eigenvalues --- 0.01145 0.01490 0.01546 0.01707 0.01797 Eigenvalues --- 0.01825 0.01838 0.01922 0.02066 0.02075 Eigenvalues --- 0.02084 0.02133 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02269 Eigenvalues --- 0.02374 0.02416 0.02458 0.02478 0.02511 Eigenvalues --- 0.02527 0.03917 0.04812 0.05004 0.05506 Eigenvalues --- 0.05889 0.06322 0.06718 0.07121 0.07423 Eigenvalues --- 0.07770 0.08493 0.09314 0.11292 0.12749 Eigenvalues --- 0.14998 0.15644 0.15794 0.15914 0.15967 Eigenvalues --- 0.15995 0.16003 0.16009 0.16042 0.16098 Eigenvalues --- 0.16199 0.16253 0.18861 0.21484 0.22062 Eigenvalues --- 0.22692 0.23014 0.23220 0.23669 0.23793 Eigenvalues --- 0.23859 0.24033 0.24219 0.24733 0.24997 Eigenvalues --- 0.25121 0.25221 0.25831 0.25936 0.26281 Eigenvalues --- 0.27661 0.28526 0.32145 0.33442 0.34304 Eigenvalues --- 0.34511 0.34754 0.34982 0.35241 0.35339 Eigenvalues --- 0.35367 0.35384 0.35450 0.35540 0.35825 Eigenvalues --- 0.35882 0.35997 0.36314 0.36833 0.40076 Eigenvalues --- 0.40775 0.40860 0.41240 0.42005 0.42531 Eigenvalues --- 0.43218 0.44092 0.44789 0.45686 0.45893 Eigenvalues --- 0.46666 0.46775 0.46926 0.47628 0.48673 Eigenvalues --- 0.49517 0.50981 0.51824 0.52451 0.52543 Eigenvalues --- 0.53629 0.53956 0.54482 0.55819 0.57334 Eigenvalues --- 0.59969 0.66008 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.40561973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39804511D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 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2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04959 -0.00000 0.00000 -0.00003 -0.00003 0.04955 D81 0.05906 -0.00000 0.00000 -0.00004 -0.00004 0.05902 D82 -3.08172 -0.00000 0.00000 -0.00004 -0.00004 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.215376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357229 7.722668 2 9 0 -0.350057 7.417847 1.469981 3 9 0 2.952522 10.149519 4.814062 4 8 0 2.729996 5.925612 5.047770 5 1 0 1.785374 5.732426 4.980164 6 7 0 5.158023 6.088398 1.631709 7 7 0 4.905982 8.150195 2.525433 8 7 0 4.745919 7.199258 3.470931 9 7 0 1.882807 7.727774 8.746260 10 7 0 -0.105442 9.146821 15.942421 11 6 0 5.151549 7.433789 1.444381 12 6 0 4.894516 5.980129 2.920724 13 6 0 4.414283 7.548993 4.828287 14 6 0 2.914485 7.317069 5.135128 15 6 0 2.014348 8.094508 4.123225 16 6 0 1.193764 7.391084 3.236258 17 6 0 0.433751 8.105498 2.322846 18 6 0 0.417030 9.501033 2.306728 19 6 0 1.256510 10.198834 3.160288 20 6 0 2.045250 9.486300 4.024102 21 6 0 2.562819 7.842212 6.470924 22 6 0 2.206216 7.121748 7.593399 23 6 0 1.769305 5.504716 9.340529 24 6 0 1.643073 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069856 6.427780 12.128661 27 6 0 0.715862 6.893175 13.384862 28 6 0 0.558395 8.268920 13.596044 29 6 0 0.758901 9.171527 12.542652 30 6 0 1.112144 8.695783 11.291343 31 6 0 0.192349 8.753061 14.890456 32 1 0 5.339367 7.900550 0.486717 33 1 0 4.803782 5.067524 3.491688 34 1 0 1.168458 6.308337 3.198767 35 1 0 -0.298965 9.996174 1.650175 36 1 0 2.576853 8.920258 6.596041 37 1 0 1.618863 4.621665 9.947170 38 1 0 1.191250 5.359516 11.987051 39 1 0 0.562124 6.197523 14.202278 40 1 0 0.636607 10.236029 12.709971 41 1 0 1.268632 9.385524 10.469704 42 1 0 4.668213 8.597180 4.970394 43 1 0 4.998999 6.932073 5.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668556 5.611088 4.194197 4.765881 7 N 6.490827 5.410754 3.612635 4.005730 4.648603 8 N 5.286665 5.479101 3.704634 2.858766 3.632383 9 N 2.601584 7.617478 4.740393 4.200518 4.263143 10 N 9.340414 14.577404 11.584339 11.709369 11.636338 11 C 7.241333 5.501689 4.854448 4.595969 5.169868 12 C 5.541091 5.628253 4.973921 3.035201 3.737568 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989368 23 C 1.680854 8.372413 6.592655 4.419034 4.366337 24 C 2.560235 8.511617 6.059291 4.890799 4.877584 25 C 3.989376 9.734741 7.067201 6.350158 6.313072 26 C 4.673062 10.798326 8.420162 7.290216 7.217790 27 C 6.051786 11.973966 9.437427 8.631339 8.551616 28 C 6.758064 12.189791 9.294713 9.125784 9.064914 29 C 6.313454 11.265400 8.093179 8.402050 8.370919 30 C 5.006615 10.011508 6.888795 7.019508 7.004691 31 C 8.181813 13.497635 10.540510 10.550478 10.482168 32 H 8.287287 5.793907 5.429623 5.613591 6.125577 33 H 4.976094 6.014430 5.567990 2.730988 3.430517 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040085 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141007 7.660588 5.190281 5.092413 38 H 4.382216 10.826870 8.803293 7.130345 7.041911 39 H 6.736182 12.823130 10.462833 9.411622 9.314507 40 H 7.149969 11.629834 8.228993 9.037218 9.019536 41 H 4.964070 9.353444 5.950248 6.595752 6.614166 42 H 4.915410 6.231112 2.319007 3.301507 4.064194 43 H 3.896828 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303570 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484955 3.304178 2.947616 4.639423 12.053807 16 C 4.470673 3.855138 3.565063 5.563116 12.892522 17 C 5.183157 4.477041 4.553479 6.595657 13.669964 18 C 5.880369 4.692897 5.039128 6.838167 13.650296 19 C 5.869757 4.233038 4.611934 6.140153 12.897464 20 C 5.192171 3.494994 3.581923 5.041585 12.115571 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896676 23 C 8.440971 7.955051 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990618 1.335865 6.853910 25 C 10.280154 9.321204 8.355437 2.435642 5.383634 26 C 11.270061 10.483538 9.437420 3.713692 4.829004 27 C 12.590356 11.707451 10.706123 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161687 10.889724 10.103578 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828921 31 C 14.406690 13.246719 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991494 34 H 4.291931 4.220771 3.696761 5.770596 13.117947 35 H 6.711913 5.591529 6.048863 7.762745 14.318770 36 H 6.271082 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706704 38 H 11.113040 10.540841 9.409815 4.073035 5.627614 39 H 13.384820 12.610740 11.561549 5.818419 3.488854 40 H 12.663883 11.238465 10.557854 4.853387 3.490808 41 H 10.203360 8.824273 8.115054 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978116 43 H 3.976959 3.229450 2.076829 4.559114 11.819211 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344734 3.973150 3.596003 2.563604 1.398168 17 C 4.845670 4.977256 4.736198 3.832049 2.395783 18 C 5.237634 5.729017 5.113389 4.359682 2.798106 19 C 5.075543 5.575837 4.446955 3.866969 2.435109 20 C 4.529554 4.650699 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803980 7.155897 5.615631 4.720324 5.829865 24 C 9.012554 7.591864 5.670037 4.785938 5.750575 25 C 10.377629 9.017456 6.990920 6.156748 7.027544 26 C 11.481556 9.980708 8.107883 7.287180 8.231467 27 C 12.749223 11.304556 9.344699 8.548201 9.429060 28 C 13.017581 11.747466 9.605193 8.834267 9.585641 29 C 12.061788 10.948509 8.689411 7.934543 8.580377 30 C 10.717839 9.578538 7.347812 6.561118 7.249649 31 C 14.392049 13.155760 10.978240 10.229297 10.940138 32 H 1.081786 3.132140 4.452932 5.275247 4.931284 33 H 3.148273 1.080315 2.845329 3.366124 4.164423 34 H 4.495501 3.750804 3.837961 2.795647 2.181871 35 H 6.026299 6.686939 6.189007 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627323 7.870596 6.525840 5.665650 6.792303 38 H 11.451396 9.813135 8.150439 7.331466 8.366446 39 H 13.614519 12.086784 10.224349 9.433992 10.358321 40 H 12.455954 11.492252 9.143957 8.431329 8.956366 41 H 10.017124 9.040512 6.715173 5.953574 6.519249 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481325 5.646958 6.067213 5.479314 4.284495 23 C 6.414963 7.602346 8.202046 7.777731 6.647823 24 C 6.527164 7.604940 7.972615 7.379527 6.293722 25 C 7.832803 8.820432 9.069038 8.415444 7.410133 26 C 8.945286 9.968620 10.312199 9.730746 8.717214 27 C 10.172043 11.131825 11.384870 10.759257 9.803846 28 C 10.416307 11.275072 11.357233 10.635645 9.762931 29 C 9.485149 10.280398 10.246931 9.451547 8.620874 30 C 8.160471 9.013467 9.047370 8.270070 7.369422 31 C 11.776168 12.586598 12.607940 11.866741 11.047557 32 H 5.000556 5.241989 5.486655 5.394424 5.087131 33 H 4.300745 5.449097 6.348521 6.246864 5.236272 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686611 37 H 7.272326 8.465926 9.144889 8.791922 7.676537 38 H 8.983520 10.075271 10.557472 10.066529 9.009340 39 H 11.048853 12.032364 12.346593 11.765128 10.798657 40 H 9.907339 10.605314 10.431486 9.569855 8.831234 41 H 7.503741 8.288956 8.208090 7.354535 6.493002 42 H 4.066164 5.018161 5.097511 4.181089 2.926763 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842528 10.005954 11.351722 33 H 4.647220 5.271738 6.603645 7.213392 8.658371 34 H 3.873503 4.588177 6.223188 6.566493 7.935154 35 H 6.005747 7.061174 9.142893 8.881033 9.915771 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403775 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088110 5.900058 7.096282 43 H 2.770798 3.486517 5.206127 5.385003 6.700216 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487299 13.738768 13.958790 12.959229 11.629348 33 H 9.507355 10.859051 11.417979 10.729578 9.360933 34 H 8.931237 10.212904 10.598086 9.781298 8.437585 35 H 11.153734 12.180368 12.100507 10.974753 9.830278 36 H 6.252469 7.325329 7.314263 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300316 9.451348 9.560344 8.541176 7.253257 43 H 7.709371 8.960088 9.317248 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984367 5.223681 3.852401 0.000000 35 H 13.307583 6.126668 7.329447 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598443 10.681452 7.212195 6.970557 10.069933 38 H 4.576430 12.486849 9.236170 8.839384 11.426738 39 H 2.672284 14.623234 11.575202 11.020761 13.142547 40 H 2.674148 13.303321 11.360261 10.304011 11.101889 41 H 4.593631 10.882833 8.935050 7.895925 8.978549 42 H 10.884176 4.586840 3.829285 4.541558 6.136278 43 H 10.692102 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326300 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473795 10.384893 8.879230 43 H 3.314898 6.033936 7.672073 9.782437 9.039675 41 42 43 41 H 0.000000 42 H 6.513144 0.000000 43 H 6.669723 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470969650 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000035 -0.000020 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2109 389. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 994. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 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 0.000000185 0.000000072 0.000000198 2 9 -0.000001522 -0.000000425 0.000000710 3 9 -0.000000547 -0.000000212 -0.000000459 4 8 -0.000000527 -0.000000195 -0.000000034 5 1 -0.000000586 -0.000000151 0.000000272 6 7 -0.000001511 -0.000000544 -0.000000709 7 7 -0.000001212 -0.000000435 -0.000000835 8 7 -0.000000972 -0.000000381 -0.000000718 9 7 0.000000527 0.000000144 0.000000046 10 7 0.000002572 0.000000830 0.000000498 11 6 -0.000001548 -0.000000482 -0.000000822 12 6 -0.000001134 -0.000000397 -0.000000582 13 6 -0.000000615 -0.000000237 -0.000000594 14 6 -0.000000530 -0.000000114 -0.000000182 15 6 -0.000000727 -0.000000305 0.000000055 16 6 -0.000001053 -0.000000280 0.000000264 17 6 -0.000001295 -0.000000364 0.000000445 18 6 -0.000001263 -0.000000442 0.000000291 19 6 -0.000000997 -0.000000231 0.000000047 20 6 -0.000000757 -0.000000237 -0.000000115 21 6 -0.000000128 -0.000000074 -0.000000148 22 6 0.000000190 0.000000107 0.000000039 23 6 0.000000628 0.000000227 0.000000284 24 6 0.000000750 0.000000260 0.000000247 25 6 0.000001179 0.000000382 0.000000265 26 6 0.000001455 0.000000484 0.000000383 27 6 0.000001816 0.000000625 0.000000468 28 6 0.000001899 0.000000609 0.000000362 29 6 0.000001592 0.000000510 0.000000279 30 6 0.000001249 0.000000375 0.000000191 31 6 0.000002249 0.000000742 0.000000465 32 1 -0.000001792 -0.000000623 -0.000000932 33 1 -0.000001007 -0.000000343 -0.000000524 34 1 -0.000001070 -0.000000314 0.000000395 35 1 -0.000001448 -0.000000406 0.000000476 36 1 -0.000000064 -0.000000040 -0.000000229 37 1 0.000000803 0.000000279 0.000000421 38 1 0.000001400 0.000000452 0.000000454 39 1 0.000002026 0.000000664 0.000000578 40 1 0.000001671 0.000000532 0.000000197 41 1 0.000001027 0.000000332 0.000000085 42 1 -0.000000511 -0.000000213 -0.000000793 43 1 -0.000000401 -0.000000180 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000017 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 23 24 25 63 DE= 3.18D-12 DEPred=-2.22D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00066 0.00262 0.00352 0.00517 0.00675 Eigenvalues --- 0.01149 0.01494 0.01546 0.01706 0.01797 Eigenvalues --- 0.01829 0.01840 0.01931 0.02066 0.02075 Eigenvalues --- 0.02085 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02269 Eigenvalues --- 0.02375 0.02417 0.02457 0.02481 0.02511 Eigenvalues --- 0.02528 0.03929 0.04816 0.05002 0.05506 Eigenvalues --- 0.05920 0.06330 0.06722 0.07102 0.07426 Eigenvalues --- 0.07772 0.08493 0.09332 0.11266 0.12737 Eigenvalues --- 0.14946 0.15659 0.15805 0.15914 0.15975 Eigenvalues --- 0.15996 0.16004 0.16009 0.16042 0.16098 Eigenvalues --- 0.16203 0.16279 0.18911 0.21503 0.22062 Eigenvalues --- 0.22697 0.23010 0.23204 0.23679 0.23818 Eigenvalues --- 0.23869 0.24042 0.24233 0.24744 0.25000 Eigenvalues --- 0.25127 0.25227 0.25835 0.25942 0.26292 Eigenvalues --- 0.27663 0.28525 0.32141 0.33376 0.34315 Eigenvalues --- 0.34498 0.34781 0.34981 0.35243 0.35340 Eigenvalues --- 0.35367 0.35383 0.35450 0.35541 0.35828 Eigenvalues --- 0.35888 0.35989 0.36391 0.36877 0.40105 Eigenvalues --- 0.40821 0.40846 0.41224 0.42006 0.42532 Eigenvalues --- 0.43224 0.44083 0.44792 0.45686 0.45924 Eigenvalues --- 0.46664 0.46779 0.46933 0.47631 0.48705 Eigenvalues --- 0.49527 0.50961 0.51851 0.52450 0.52565 Eigenvalues --- 0.53678 0.53959 0.54476 0.55809 0.57325 Eigenvalues --- 0.59965 0.65906 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.34573631D-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= 6.64751605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005383 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85450 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00001 -0.00001 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00002 0.00002 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00002 0.00002 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04955 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.820342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357233 7.722660 2 9 0 -0.350027 7.417884 1.469932 3 9 0 2.952525 10.149523 4.814068 4 8 0 2.729959 5.925617 5.047764 5 1 0 1.785335 5.732442 4.980155 6 7 0 5.158028 6.088370 1.631734 7 7 0 4.905992 8.150171 2.525448 8 7 0 4.745913 7.199240 3.470949 9 7 0 1.882788 7.727778 8.746259 10 7 0 -0.105404 9.146805 15.942441 11 6 0 5.151565 7.433761 1.444401 12 6 0 4.894507 5.980107 2.920746 13 6 0 4.414266 7.548981 4.828300 14 6 0 2.914462 7.317073 5.135125 15 6 0 2.014344 8.094521 4.123213 16 6 0 1.193768 7.391105 3.236232 17 6 0 0.433773 8.105528 2.322810 18 6 0 0.417064 9.501062 2.306696 19 6 0 1.256536 10.198855 3.160269 20 6 0 2.045258 9.486313 4.024093 21 6 0 2.562792 7.842216 6.470921 22 6 0 2.206188 7.121752 7.593395 23 6 0 1.769282 5.504720 9.340525 24 6 0 1.643059 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068374 26 6 0 1.069948 6.427783 12.128684 27 6 0 0.715963 6.893174 13.384889 28 6 0 0.558413 8.268912 13.596055 29 6 0 0.758826 9.171516 12.542643 30 6 0 1.112060 8.695777 11.291329 31 6 0 0.192378 8.753049 14.890471 32 1 0 5.339396 7.900517 0.486738 33 1 0 4.803762 5.067505 3.491713 34 1 0 1.168456 6.308358 3.198738 35 1 0 -0.298918 9.996211 1.650132 36 1 0 2.576829 8.920262 6.596038 37 1 0 1.618833 4.621670 9.947165 38 1 0 1.191412 5.359525 11.987086 39 1 0 0.562299 6.197524 14.202322 40 1 0 0.636468 10.236013 12.709950 41 1 0 1.268477 9.385515 10.469675 42 1 0 4.668205 8.597165 4.970408 43 1 0 4.998968 6.932056 5.514914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060351 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799028 4.440962 4.571709 0.966541 0.000000 6 N 6.810311 5.668549 5.611101 4.194195 4.765885 7 N 6.490815 5.410738 3.612647 4.005726 4.648602 8 N 5.286651 5.479094 3.704644 2.858765 3.632385 9 N 2.601584 7.617508 4.740392 4.200517 4.263145 10 N 9.340411 14.577466 11.584345 11.709368 11.636343 11 C 7.241321 5.501674 4.854461 4.595966 5.169869 12 C 5.541075 5.628250 4.973931 3.035201 3.737573 13 C 4.252225 5.830463 2.983238 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525865 3.617732 2.362308 2.463949 2.523136 16 C 5.027760 2.346025 3.632032 2.790911 2.478383 17 C 6.311352 1.347070 4.090036 4.177302 3.810477 18 C 7.048757 2.372390 3.624360 5.064262 4.818926 19 C 6.719223 3.629337 2.369359 4.898385 4.851851 20 C 5.545523 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802969 2.867179 2.393046 2.697771 22 C 1.769257 6.642193 4.177209 2.860998 2.989369 23 C 1.680854 8.372448 6.592653 4.419032 4.366342 24 C 2.560235 8.511655 6.059290 4.890797 4.877588 25 C 3.989375 9.734787 7.067202 6.350157 6.313077 26 C 4.673060 10.798408 8.420158 7.290215 7.217808 27 C 6.051784 11.974049 9.437425 8.631338 8.551632 28 C 6.758062 12.189847 9.294717 9.125783 9.064919 29 C 6.313453 11.265421 8.093188 8.402049 8.370913 30 C 5.006614 10.011521 6.888803 7.019507 7.004683 31 C 8.181811 13.497694 10.540515 10.550477 10.482173 32 H 8.287275 5.793888 5.429637 5.613587 6.125577 33 H 4.976076 6.014434 5.567999 2.730991 3.430525 34 H 4.736647 2.554527 4.532851 2.450241 1.971209 35 H 8.040104 2.585122 4.539369 6.106368 5.797662 36 H 3.755796 6.091026 2.197191 3.374685 3.660566 37 H 2.414110 9.141045 7.660587 5.190280 5.092419 38 H 4.382212 10.826976 8.803283 7.130341 7.041938 39 H 6.736180 12.823235 10.462828 9.411620 9.314531 40 H 7.149968 11.629834 8.229007 9.037218 9.019522 41 H 4.964070 9.353422 5.950262 6.595752 6.614146 42 H 4.915399 6.231106 2.319012 3.301507 4.064194 43 H 3.896807 6.723812 3.877010 2.525778 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001957 6.929405 6.025424 0.000000 10 N 15.551658 14.356986 13.522811 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516552 12 C 1.320120 2.205804 1.345766 6.786855 14.303552 13 C 3.592297 2.430298 1.440386 4.668057 12.103908 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484959 3.304175 2.947617 4.639436 12.053829 16 C 4.470669 3.855126 3.565058 5.563137 12.892559 17 C 5.183155 4.477030 4.553475 6.595683 13.670015 18 C 5.880373 4.692892 5.039128 6.838191 13.650348 19 C 5.869766 4.233040 4.611937 6.140170 12.897503 20 C 5.192180 3.494998 3.581928 5.041596 12.115594 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833581 4.842599 1.341995 8.896677 23 C 8.440954 7.955038 6.795856 2.303915 7.769461 24 C 8.857018 8.010920 6.990604 1.335865 6.853909 25 C 10.280139 9.321195 8.355423 2.435643 5.383633 26 C 11.270029 10.483510 9.437386 3.713690 4.829004 27 C 12.590325 11.707426 10.706091 4.855403 3.506361 28 C 13.002161 11.894279 11.008957 5.056413 2.591694 29 C 12.161690 10.889735 10.103583 4.214286 3.508009 30 C 10.792414 9.567250 8.752306 2.829916 4.828921 31 C 14.406676 13.246713 12.391711 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434044 33 H 2.151091 3.232174 2.132621 6.574146 13.991469 34 H 4.291920 4.220754 3.696750 5.770616 13.117982 35 H 6.711916 5.591523 6.048863 7.762773 14.318834 36 H 6.271086 4.752656 4.175288 2.554831 9.726301 37 H 9.155517 8.850854 7.639626 3.340622 7.706697 38 H 11.112991 10.540797 9.409762 4.073031 5.627615 39 H 13.384779 12.610704 11.561506 5.818418 3.488854 40 H 12.663898 11.238489 10.557873 4.853391 3.490808 41 H 10.203380 8.824303 8.115081 2.468934 5.647627 42 H 4.204845 2.496832 2.051490 4.771942 11.978103 43 H 3.976957 3.229451 2.076829 4.559094 11.819181 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344724 3.973149 3.595999 2.563603 1.398168 17 C 4.845661 4.977257 4.736195 3.832048 2.395783 18 C 5.237632 5.729021 5.113388 4.359681 2.798106 19 C 5.075549 5.575845 4.446956 3.866968 2.435109 20 C 4.529561 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825153 5.510359 3.564250 2.565714 3.609051 23 C 8.803965 7.155877 5.615614 4.720323 5.829878 24 C 9.012544 7.591847 5.670022 4.785937 5.750589 25 C 10.377619 9.017439 6.990904 6.156747 7.027560 26 C 11.481528 9.980670 8.107846 7.287176 8.231493 27 C 12.749198 11.304521 9.344664 8.548198 9.429087 28 C 13.017573 11.747448 9.605177 8.834268 9.585660 29 C 12.061796 10.948509 8.689416 7.934548 8.580388 30 C 10.717849 9.578540 7.347820 6.561122 7.249657 31 C 14.392042 13.155742 10.978225 10.229298 10.940159 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366128 4.164429 34 H 4.495485 3.750798 3.837955 2.795646 2.181870 35 H 6.026296 6.686944 6.189005 5.445068 3.883778 36 H 5.947967 5.246324 2.895080 2.195103 2.667040 37 H 9.627308 7.870575 6.525824 5.665649 6.792316 38 H 11.451352 9.813080 8.150382 7.331457 8.366476 39 H 13.614484 12.086738 10.224303 9.433987 10.358353 40 H 12.455975 11.492264 9.143977 8.431337 8.956372 41 H 10.017150 9.040532 6.715204 5.953582 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541319 4.669997 4.969576 4.268543 2.992968 22 C 4.481341 5.646975 6.067229 5.479325 4.284502 23 C 6.414987 7.602375 8.202073 7.777749 6.647834 24 C 6.527190 7.604971 7.972645 7.379548 6.293735 25 C 7.832833 8.820470 9.069076 8.415471 7.410149 26 C 8.945335 9.968686 10.312262 9.730789 8.717237 27 C 10.172093 11.131892 11.384937 10.759303 9.803871 28 C 10.416341 11.275117 11.357280 10.635679 9.762951 29 C 9.485164 10.280417 10.246952 9.451565 8.620887 30 C 8.160480 9.013479 9.047384 8.270082 7.369432 31 C 11.776204 12.586646 12.607990 11.866778 11.047580 32 H 5.000544 5.241977 5.486651 5.394430 5.087138 33 H 4.300749 5.449103 6.348529 6.246873 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849429 4.837394 3.896470 2.686612 37 H 7.272351 8.465957 9.144917 8.791940 7.676547 38 H 8.983583 10.075355 10.557552 10.066581 9.009366 39 H 11.048915 12.032447 12.346674 11.765183 10.798686 40 H 9.907342 10.605316 10.431491 9.569863 8.831243 41 H 7.503729 8.288939 8.208075 7.354528 6.493002 42 H 4.066160 5.018156 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691874 4.221585 32 H 6.597224 7.805641 9.842515 10.005946 11.351714 33 H 4.647219 5.271728 6.603622 7.213372 8.658349 34 H 3.873509 4.588192 6.223212 6.566519 7.935183 35 H 6.005753 7.061192 9.142925 8.881069 9.915815 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202622 4.841460 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651579 3.403775 40 H 6.954601 6.192074 5.917891 4.623392 3.405004 41 H 4.477394 3.778480 4.072636 2.667572 2.149537 42 H 2.693371 3.888242 6.088095 5.900044 7.096267 43 H 2.770793 3.486501 5.206099 5.384975 6.700187 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487275 13.738747 13.958785 12.959240 11.629359 33 H 9.507312 10.859010 11.417956 10.729573 9.360931 34 H 8.931288 10.212954 10.598119 9.781311 8.437593 35 H 11.153812 12.180449 12.100564 10.974778 9.830293 36 H 6.252465 7.325326 7.314266 6.223373 4.923586 37 H 2.884847 4.218157 5.266997 5.308222 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300277 9.451312 9.560331 8.541187 7.253271 43 H 7.709309 8.960031 9.317218 8.507818 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836658 4.164461 0.000000 34 H 11.984401 5.223663 3.852402 0.000000 35 H 13.307645 6.126663 7.329454 4.260472 0.000000 36 H 8.631986 6.781976 5.425846 4.510788 5.821475 37 H 6.598435 10.681438 7.212170 6.970583 10.069966 38 H 4.576431 12.486809 9.236109 8.839450 11.426835 39 H 2.672284 14.623203 11.575149 11.020824 13.142647 40 H 2.674148 13.303345 11.360269 10.304011 11.101893 41 H 4.593631 10.882859 8.935066 7.895912 8.978531 42 H 10.884162 4.586841 3.829284 4.541551 6.136275 43 H 10.692072 5.131896 2.758260 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607694 2.210972 0.000000 39 H 8.326295 4.658963 2.450570 0.000000 40 H 6.547986 6.333946 4.960910 4.306049 0.000000 41 H 4.115010 4.805205 4.303146 4.959297 2.478228 42 H 2.668505 7.061965 8.473734 10.384843 8.879259 43 H 3.314898 6.033908 7.671984 9.782363 9.039695 41 42 43 41 H 0.000000 42 H 6.513185 0.000000 43 H 6.669759 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167494 0.0585084 0.0553870 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 2805.6466696141 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000076 0.000043 -0.000025 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1951 1834. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0070 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 0.000000202 0.000000060 0.000000170 2 9 -0.000001535 -0.000000427 0.000000725 3 9 -0.000000562 -0.000000211 -0.000000447 4 8 -0.000000572 -0.000000130 -0.000000021 5 1 -0.000000578 -0.000000172 0.000000269 6 7 -0.000001509 -0.000000506 -0.000000692 7 7 -0.000001195 -0.000000408 -0.000000819 8 7 -0.000001005 -0.000000348 -0.000000692 9 7 0.000000517 0.000000150 0.000000093 10 7 0.000002564 0.000000830 0.000000494 11 6 -0.000001551 -0.000000555 -0.000000833 12 6 -0.000001143 -0.000000417 -0.000000647 13 6 -0.000000585 -0.000000216 -0.000000627 14 6 -0.000000449 -0.000000277 -0.000000171 15 6 -0.000000804 -0.000000162 -0.000000024 16 6 -0.000001023 -0.000000325 0.000000301 17 6 -0.000001265 -0.000000381 0.000000444 18 6 -0.000001264 -0.000000361 0.000000341 19 6 -0.000001001 -0.000000294 0.000000011 20 6 -0.000000749 -0.000000282 -0.000000117 21 6 -0.000000117 0.000000014 -0.000000160 22 6 0.000000147 0.000000027 0.000000035 23 6 0.000000672 0.000000227 0.000000292 24 6 0.000000827 0.000000271 0.000000204 25 6 0.000001132 0.000000371 0.000000261 26 6 0.000001442 0.000000489 0.000000413 27 6 0.000001802 0.000000528 0.000000451 28 6 0.000001893 0.000000619 0.000000382 29 6 0.000001634 0.000000539 0.000000216 30 6 0.000001242 0.000000400 0.000000204 31 6 0.000002253 0.000000749 0.000000508 32 1 -0.000001801 -0.000000618 -0.000000913 33 1 -0.000001008 -0.000000344 -0.000000529 34 1 -0.000001067 -0.000000307 0.000000384 35 1 -0.000001423 -0.000000409 0.000000483 36 1 -0.000000059 -0.000000031 -0.000000231 37 1 0.000000782 0.000000273 0.000000384 38 1 0.000001357 0.000000485 0.000000502 39 1 0.000002017 0.000000667 0.000000579 40 1 0.000001680 0.000000540 0.000000202 41 1 0.000001037 0.000000328 0.000000105 42 1 -0.000000538 -0.000000215 -0.000000792 43 1 -0.000000398 -0.000000173 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 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 23 24 25 64 DE= 5.46D-12 DEPred=-8.82D-12 R=-6.19D-01 Trust test=-6.19D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00074 0.00266 0.00336 0.00516 0.00663 Eigenvalues --- 0.01147 0.01490 0.01547 0.01706 0.01797 Eigenvalues --- 0.01823 0.01839 0.01927 0.02066 0.02076 Eigenvalues --- 0.02085 0.02133 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02270 Eigenvalues --- 0.02377 0.02419 0.02464 0.02481 0.02511 Eigenvalues --- 0.02529 0.03919 0.04812 0.05007 0.05507 Eigenvalues --- 0.05899 0.06328 0.06717 0.07112 0.07422 Eigenvalues --- 0.07767 0.08493 0.09319 0.11278 0.12743 Eigenvalues --- 0.14974 0.15643 0.15799 0.15915 0.15970 Eigenvalues --- 0.15996 0.16004 0.16009 0.16045 0.16097 Eigenvalues --- 0.16201 0.16265 0.18865 0.21478 0.22062 Eigenvalues --- 0.22692 0.23012 0.23210 0.23673 0.23785 Eigenvalues --- 0.23861 0.24046 0.24222 0.24738 0.24999 Eigenvalues --- 0.25125 0.25227 0.25835 0.25978 0.26281 Eigenvalues --- 0.27667 0.28529 0.32131 0.33435 0.34305 Eigenvalues --- 0.34503 0.34754 0.34983 0.35242 0.35340 Eigenvalues --- 0.35367 0.35384 0.35450 0.35541 0.35825 Eigenvalues --- 0.35886 0.35997 0.36313 0.36820 0.40103 Eigenvalues --- 0.40792 0.40874 0.41231 0.42008 0.42533 Eigenvalues --- 0.43222 0.44073 0.44771 0.45685 0.45897 Eigenvalues --- 0.46666 0.46779 0.46932 0.47644 0.48688 Eigenvalues --- 0.49532 0.50934 0.51827 0.52452 0.52574 Eigenvalues --- 0.53647 0.53955 0.54481 0.55795 0.57335 Eigenvalues --- 0.59974 0.66003 1.26723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.28762235D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35511956D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76027 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08018 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-0.00001 0.10055 D46 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94695 D48 1.20174 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09277 -0.00000 0.00000 -0.00005 -0.00005 -3.09283 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05910 -0.00000 0.00000 -0.00005 -0.00005 0.05905 D82 -3.08169 -0.00000 0.00000 -0.00005 -0.00005 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.801306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357230 7.722666 2 9 0 -0.350048 7.417859 1.469968 3 9 0 2.952525 10.149520 4.814065 4 8 0 2.729985 5.925613 5.047769 5 1 0 1.785362 5.732431 4.980162 6 7 0 5.158021 6.088389 1.631715 7 7 0 4.905986 8.150188 2.525437 8 7 0 4.745917 7.199252 3.470935 9 7 0 1.882803 7.727775 8.746260 10 7 0 -0.105433 9.146817 15.942426 11 6 0 5.151553 7.433781 1.444386 12 6 0 4.894511 5.980122 2.920728 13 6 0 4.414279 7.548989 4.828290 14 6 0 2.914479 7.317070 5.135128 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236252 17 6 0 0.433757 8.105508 2.322836 18 6 0 0.417042 9.501042 2.306720 19 6 0 1.256520 10.198841 3.160283 20 6 0 2.045254 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470924 22 6 0 2.206209 7.121749 7.593398 23 6 0 1.769299 5.504717 9.340528 24 6 0 1.643070 6.851370 9.725535 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069886 6.427781 12.128669 27 6 0 0.715894 6.893175 13.384871 28 6 0 0.558399 8.268918 13.596047 29 6 0 0.758875 9.171523 12.542648 30 6 0 1.112115 8.695781 11.291338 31 6 0 0.192356 8.753058 14.890460 32 1 0 5.339375 7.900541 0.486723 33 1 0 4.803772 5.067518 3.491693 34 1 0 1.168457 6.308344 3.198760 35 1 0 -0.298950 9.996187 1.650163 36 1 0 2.576848 8.920259 6.596041 37 1 0 1.618854 4.621666 9.947169 38 1 0 1.191303 5.359519 11.987063 39 1 0 0.562180 6.197524 14.202293 40 1 0 0.636559 10.236024 12.709963 41 1 0 1.268581 9.385521 10.469694 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998991 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810322 5.668552 5.611091 4.194196 4.765882 7 N 6.490824 5.410750 3.612638 4.005729 4.648603 8 N 5.286661 5.479098 3.704636 2.858766 3.632384 9 N 2.601584 7.617486 4.740392 4.200517 4.263143 10 N 9.340413 14.577420 11.584340 11.709369 11.636339 11 C 7.241330 5.501684 4.854451 4.595969 5.169869 12 C 5.541086 5.628249 4.973923 3.035201 3.737569 13 C 4.252234 5.830466 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898386 4.851851 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867180 2.393047 2.697773 22 C 1.769256 6.642178 4.177210 2.860999 2.989368 23 C 1.680854 8.372423 6.592654 4.419033 4.366338 24 C 2.560235 8.511628 6.059291 4.890798 4.877585 25 C 3.989376 9.734754 7.067201 6.350157 6.313073 26 C 4.673062 10.798350 8.420161 7.290216 7.217795 27 C 6.051786 11.973990 9.437426 8.631339 8.551621 28 C 6.758064 12.189805 9.294714 9.125783 9.064914 29 C 6.313454 11.265403 8.093181 8.402049 8.370916 30 C 5.006614 10.011509 6.888797 7.019508 7.004687 31 C 8.181812 13.497650 10.540511 10.550478 10.482169 32 H 8.287284 5.793902 5.429627 5.613591 6.125578 33 H 4.976089 6.014428 5.567991 2.730988 3.430517 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040091 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141018 7.660587 5.190281 5.092414 38 H 4.382216 10.826903 8.803290 7.130345 7.041920 39 H 6.736182 12.823161 10.462831 9.411622 9.314515 40 H 7.149969 11.629829 8.228997 9.037217 9.019530 41 H 4.964070 9.353433 5.950252 6.595751 6.614158 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723814 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929409 6.025430 0.000000 10 N 15.551668 14.356991 13.522821 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786862 14.303566 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386838 2.477414 3.778004 11.369501 15 C 4.484955 3.304178 2.947616 4.639427 12.053812 16 C 4.470671 3.855135 3.565061 5.563122 12.892531 17 C 5.183154 4.477038 4.553476 6.595664 13.669977 18 C 5.880367 4.692895 5.039127 6.838174 13.650309 19 C 5.869757 4.233038 4.611933 6.140158 12.897475 20 C 5.192172 3.494995 3.581924 5.041588 12.115576 21 C 5.764456 4.599149 3.765537 2.377534 9.926272 22 C 6.732213 5.833585 4.842605 1.341995 8.896677 23 C 8.440967 7.955048 6.795868 2.303915 7.769464 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321202 8.355434 2.435642 5.383634 26 C 11.270052 10.483530 9.437411 3.713692 4.829004 27 C 12.590348 11.707444 10.706114 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056412 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567243 8.752303 2.829914 4.828921 31 C 14.406686 13.246718 12.391722 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991488 34 H 4.291926 4.220767 3.696757 5.770601 13.117956 35 H 6.711911 5.591526 6.048862 7.762753 14.318787 36 H 6.271082 4.752653 4.175285 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706703 38 H 11.113026 10.540828 9.409799 4.073034 5.627614 39 H 13.384808 12.610729 11.561537 5.818419 3.488854 40 H 12.663888 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496831 2.051490 4.771949 11.978113 43 H 3.976958 3.229450 2.076829 4.559109 11.819204 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344731 3.973148 3.596001 2.563604 1.398168 17 C 4.845667 4.977254 4.736197 3.832049 2.395783 18 C 5.237632 5.729015 5.113388 4.359682 2.798106 19 C 5.075544 5.575837 4.446955 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829869 24 C 9.012551 7.591859 5.670033 4.785937 5.750578 25 C 10.377627 9.017452 6.990916 6.156747 7.027548 26 C 11.481548 9.980697 8.107873 7.287179 8.231475 27 C 12.749216 11.304547 9.344689 8.548200 9.429068 28 C 13.017579 11.747462 9.605189 8.834267 9.585645 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392048 13.155756 10.978236 10.229297 10.940143 32 H 1.081786 3.132140 4.452932 5.275247 4.931284 33 H 3.148273 1.080315 2.845329 3.366124 4.164423 34 H 4.495497 3.750801 3.837959 2.795647 2.181871 35 H 6.026296 6.686938 6.189005 5.445068 3.883778 36 H 5.947964 5.246321 2.895078 2.195103 2.667039 37 H 9.627319 7.870590 6.525836 5.665650 6.792306 38 H 11.451384 9.813120 8.150422 7.331464 8.366456 39 H 13.614509 12.086771 10.224336 9.433990 10.358330 40 H 12.455961 11.492257 9.143964 8.431331 8.956365 41 H 10.017132 9.040519 6.715184 5.953576 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268541 2.992967 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414970 7.602354 8.202054 7.777736 6.647826 24 C 6.527171 7.604948 7.972624 7.379533 6.293726 25 C 7.832811 8.820442 9.069048 8.415451 7.410137 26 C 8.945300 9.968640 10.312218 9.730759 8.717221 27 C 10.172057 11.131844 11.384890 10.759270 9.803853 28 C 10.416315 11.275083 11.357245 10.635654 9.762936 29 C 9.485151 10.280401 10.246935 9.451551 8.620877 30 C 8.160471 9.013468 9.047372 8.270072 7.369424 31 C 11.776177 12.586610 12.607953 11.866751 11.047563 32 H 5.000553 5.241985 5.486653 5.394425 5.087133 33 H 4.300743 5.449095 6.348520 6.246864 5.236273 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272333 8.465935 9.144897 8.791927 7.676540 38 H 8.983540 10.075297 10.557497 10.066545 9.009349 39 H 11.048871 12.032389 12.346617 11.765144 10.798666 40 H 9.907337 10.605311 10.431484 9.569855 8.831235 41 H 7.503734 8.288947 8.208082 7.354530 6.493000 42 H 4.066163 5.018159 5.097510 4.181088 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726680 3.019098 2.506596 1.400874 27 C 7.219033 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805644 9.842524 10.005952 11.351720 33 H 4.647219 5.271735 6.603639 7.213387 8.658365 34 H 3.873505 4.588181 6.223194 6.566500 7.935162 35 H 6.005749 7.061179 9.142903 8.881043 9.915783 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712805 2.746675 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403776 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900055 7.096278 43 H 2.770797 3.486513 5.206119 5.384995 6.700209 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487292 13.738762 13.958789 12.959233 11.629352 33 H 9.507343 10.859040 11.417973 10.729578 9.360934 34 H 8.931252 10.212918 10.598094 9.781299 8.437585 35 H 11.153758 12.180392 12.100522 10.974757 9.830280 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884850 4.218161 5.267003 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300305 9.451338 9.560341 8.541181 7.253263 43 H 7.709353 8.960072 9.317241 8.507821 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984375 5.223677 3.852399 0.000000 35 H 13.307599 6.126665 7.329446 4.260472 0.000000 36 H 8.631984 6.781972 5.425844 4.510785 5.821472 37 H 6.598441 10.681448 7.212188 6.970564 10.069942 38 H 4.576430 12.486838 9.236152 8.839404 11.426768 39 H 2.672284 14.623225 11.575187 11.020780 13.142577 40 H 2.674149 13.303329 11.360265 10.304007 11.101885 41 H 4.593631 10.882841 8.935056 7.895918 8.978540 42 H 10.884173 4.586840 3.829285 4.541556 6.136276 43 H 10.692095 5.131896 2.758263 4.519571 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210972 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547977 6.333952 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473777 10.384878 8.879241 43 H 3.314899 6.033929 7.672047 9.782416 9.039684 41 42 43 41 H 0.000000 42 H 6.513159 0.000000 43 H 6.669737 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6470208865 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 2490 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 941 576. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0070 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 0.000000173 0.000000071 0.000000236 2 9 -0.000001526 -0.000000430 0.000000707 3 9 -0.000000536 -0.000000198 -0.000000444 4 8 -0.000000521 -0.000000197 -0.000000026 5 1 -0.000000594 -0.000000157 0.000000272 6 7 -0.000001513 -0.000000526 -0.000000751 7 7 -0.000001225 -0.000000475 -0.000000816 8 7 -0.000000966 -0.000000350 -0.000000699 9 7 0.000000531 0.000000144 0.000000041 10 7 0.000002576 0.000000822 0.000000480 11 6 -0.000001536 -0.000000505 -0.000000821 12 6 -0.000001135 -0.000000359 -0.000000579 13 6 -0.000000602 -0.000000244 -0.000000617 14 6 -0.000000540 -0.000000077 -0.000000209 15 6 -0.000000725 -0.000000356 0.000000057 16 6 -0.000001044 -0.000000278 0.000000278 17 6 -0.000001293 -0.000000356 0.000000444 18 6 -0.000001277 -0.000000460 0.000000279 19 6 -0.000001021 -0.000000167 0.000000027 20 6 -0.000000747 -0.000000268 -0.000000113 21 6 -0.000000128 -0.000000080 -0.000000125 22 6 0.000000193 0.000000101 0.000000061 23 6 0.000000624 0.000000224 0.000000257 24 6 0.000000729 0.000000258 0.000000214 25 6 0.000001195 0.000000385 0.000000270 26 6 0.000001456 0.000000488 0.000000380 27 6 0.000001812 0.000000601 0.000000467 28 6 0.000001901 0.000000591 0.000000357 29 6 0.000001599 0.000000527 0.000000256 30 6 0.000001257 0.000000377 0.000000178 31 6 0.000002237 0.000000764 0.000000517 32 1 -0.000001793 -0.000000625 -0.000000928 33 1 -0.000001007 -0.000000358 -0.000000515 34 1 -0.000001069 -0.000000304 0.000000395 35 1 -0.000001441 -0.000000407 0.000000481 36 1 -0.000000065 -0.000000039 -0.000000229 37 1 0.000000812 0.000000282 0.000000426 38 1 0.000001400 0.000000443 0.000000450 39 1 0.000002024 0.000000668 0.000000575 40 1 0.000001671 0.000000540 0.000000202 41 1 0.000001026 0.000000329 0.000000095 42 1 -0.000000512 -0.000000217 -0.000000789 43 1 -0.000000402 -0.000000179 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 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 23 24 25 65 DE= -4.09D-12 DEPred=-4.80D-12 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00260 0.00350 0.00518 0.00675 Eigenvalues --- 0.01149 0.01493 0.01547 0.01706 0.01798 Eigenvalues --- 0.01824 0.01841 0.01930 0.02066 0.02076 Eigenvalues --- 0.02085 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02270 Eigenvalues --- 0.02377 0.02420 0.02463 0.02482 0.02511 Eigenvalues --- 0.02529 0.03926 0.04812 0.05006 0.05506 Eigenvalues --- 0.05915 0.06339 0.06720 0.07105 0.07421 Eigenvalues --- 0.07773 0.08493 0.09333 0.11299 0.12738 Eigenvalues --- 0.14956 0.15652 0.15807 0.15915 0.15975 Eigenvalues --- 0.15996 0.16005 0.16010 0.16045 0.16098 Eigenvalues --- 0.16204 0.16287 0.18897 0.21480 0.22062 Eigenvalues --- 0.22699 0.23008 0.23207 0.23675 0.23813 Eigenvalues --- 0.23866 0.24048 0.24236 0.24743 0.25000 Eigenvalues --- 0.25130 0.25230 0.25839 0.25981 0.26297 Eigenvalues --- 0.27662 0.28530 0.32137 0.33427 0.34312 Eigenvalues --- 0.34505 0.34776 0.34982 0.35242 0.35340 Eigenvalues --- 0.35367 0.35384 0.35449 0.35541 0.35826 Eigenvalues --- 0.35889 0.35998 0.36394 0.36860 0.40125 Eigenvalues --- 0.40817 0.40883 0.41229 0.42008 0.42534 Eigenvalues --- 0.43223 0.44087 0.44758 0.45683 0.45922 Eigenvalues --- 0.46665 0.46779 0.46937 0.47647 0.48729 Eigenvalues --- 0.49548 0.50945 0.51845 0.52453 0.52596 Eigenvalues --- 0.53706 0.53948 0.54480 0.55795 0.57335 Eigenvalues --- 0.59975 0.65988 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.77902024D-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= 6.59197382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76027 0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 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0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17966 D44 1.01770 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0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09283 0.00000 0.00000 0.00006 0.00006 -3.09277 D80 0.04958 0.00000 0.00000 0.00006 0.00006 0.04963 D81 0.05905 0.00000 0.00000 0.00006 0.00006 0.05911 D82 -3.08174 0.00000 0.00000 0.00006 0.00006 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.180855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.357233 7.722660 2 9 0 -0.350024 7.417887 1.469929 3 9 0 2.952525 10.149523 4.814069 4 8 0 2.729956 5.925617 5.047764 5 1 0 1.785332 5.732443 4.980154 6 7 0 5.158027 6.088368 1.631735 7 7 0 4.905993 8.150170 2.525450 8 7 0 4.745912 7.199238 3.470949 9 7 0 1.882787 7.727778 8.746259 10 7 0 -0.105402 9.146805 15.942442 11 6 0 5.151566 7.433760 1.444402 12 6 0 4.894505 5.980106 2.920747 13 6 0 4.414265 7.548979 4.828301 14 6 0 2.914460 7.317073 5.135125 15 6 0 2.014344 8.094522 4.123212 16 6 0 1.193769 7.391107 3.236230 17 6 0 0.433775 8.105530 2.322808 18 6 0 0.417067 9.501064 2.306694 19 6 0 1.256539 10.198857 3.160268 20 6 0 2.045259 9.486314 4.024093 21 6 0 2.562790 7.842216 6.470921 22 6 0 2.206186 7.121752 7.593395 23 6 0 1.769280 5.504720 9.340525 24 6 0 1.643058 6.851372 9.725533 25 6 0 1.270659 7.321038 11.068374 26 6 0 1.069955 6.427783 12.128686 27 6 0 0.715971 6.893174 13.384891 28 6 0 0.558414 8.268912 13.596055 29 6 0 0.758819 9.171515 12.542642 30 6 0 1.112053 8.695776 11.291328 31 6 0 0.192380 8.753049 14.890473 32 1 0 5.339398 7.900516 0.486740 33 1 0 4.803758 5.067503 3.491713 34 1 0 1.168456 6.308360 3.198736 35 1 0 -0.298913 9.996214 1.650129 36 1 0 2.576828 8.920262 6.596038 37 1 0 1.618831 4.621670 9.947165 38 1 0 1.191426 5.359526 11.987090 39 1 0 0.562313 6.197525 14.202325 40 1 0 0.636456 10.236011 12.709948 41 1 0 1.268464 9.385514 10.469672 42 1 0 4.668204 8.597163 4.970409 43 1 0 4.998966 6.932054 5.514915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060353 0.000000 3 F 5.656089 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799028 4.440963 4.571709 0.966541 0.000000 6 N 6.810311 5.668547 5.611102 4.194195 4.765886 7 N 6.490815 5.410738 3.612648 4.005726 4.648603 8 N 5.286651 5.479093 3.704644 2.858765 3.632386 9 N 2.601584 7.617510 4.740391 4.200517 4.263145 10 N 9.340411 14.577470 11.584345 11.709368 11.636344 11 C 7.241320 5.501673 4.854462 4.595966 5.169870 12 C 5.541074 5.628248 4.973932 3.035201 3.737573 13 C 4.252224 5.830463 2.983238 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525866 3.617732 2.362308 2.463949 2.523136 16 C 5.027762 2.346025 3.632032 2.790911 2.478384 17 C 6.311353 1.347070 4.090036 4.177302 3.810477 18 C 7.048758 2.372390 3.624360 5.064262 4.818926 19 C 6.719224 3.629337 2.369359 4.898385 4.851852 20 C 5.545524 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802970 2.867179 2.393046 2.697771 22 C 1.769257 6.642194 4.177208 2.860998 2.989369 23 C 1.680854 8.372451 6.592652 4.419032 4.366342 24 C 2.560235 8.511658 6.059289 4.890797 4.877588 25 C 3.989375 9.734790 7.067201 6.350157 6.313077 26 C 4.673060 10.798414 8.420157 7.290215 7.217809 27 C 6.051784 11.974055 9.437424 8.631338 8.551633 28 C 6.758062 12.189850 9.294716 9.125783 9.064919 29 C 6.313453 11.265422 8.093188 8.402049 8.370912 30 C 5.006614 10.011521 6.888803 7.019507 7.004682 31 C 8.181811 13.497698 10.540515 10.550477 10.482174 32 H 8.287275 5.793887 5.429638 5.613587 6.125578 33 H 4.976075 6.014432 5.567999 2.730991 3.430525 34 H 4.736648 2.554527 4.532851 2.450240 1.971210 35 H 8.040106 2.585122 4.539369 6.106368 5.797662 36 H 3.755797 6.091026 2.197190 3.374685 3.660566 37 H 2.414110 9.141048 7.660586 5.190280 5.092420 38 H 4.382212 10.826984 8.803281 7.130342 7.041941 39 H 6.736180 12.823243 10.462827 9.411620 9.314532 40 H 7.149968 11.629832 8.229007 9.037218 9.019521 41 H 4.964070 9.353419 5.950262 6.595751 6.614143 42 H 4.915398 6.231105 2.319012 3.301507 4.064194 43 H 3.896805 6.723812 3.877011 2.525778 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001957 6.929405 6.025424 0.000000 10 N 15.551657 14.356986 13.522810 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516552 12 C 1.320120 2.205804 1.345766 6.786855 14.303552 13 C 3.592297 2.430298 1.440386 4.668056 12.103907 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947616 4.639436 12.053830 16 C 4.470668 3.855126 3.565057 5.563138 12.892561 17 C 5.183153 4.477029 4.553474 6.595685 13.670018 18 C 5.880371 4.692891 5.039127 6.838193 13.650352 19 C 5.869765 4.233040 4.611937 6.140172 12.897506 20 C 5.192180 3.494998 3.581928 5.041597 12.115595 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833581 4.842599 1.341995 8.896677 23 C 8.440953 7.955038 6.795855 2.303915 7.769461 24 C 8.857017 8.010919 6.990604 1.335865 6.853909 25 C 10.280139 9.321194 8.355422 2.435643 5.383633 26 C 11.270027 10.483508 9.437383 3.713690 4.829004 27 C 12.590324 11.707425 10.706089 4.855402 3.506361 28 C 13.002160 11.894278 11.008956 5.056413 2.591694 29 C 12.161690 10.889735 10.103583 4.214286 3.508009 30 C 10.792415 9.567251 8.752307 2.829917 4.828921 31 C 14.406675 13.246713 12.391711 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434044 33 H 2.151091 3.232174 2.132621 6.574145 13.991469 34 H 4.291918 4.220754 3.696749 5.770617 13.117985 35 H 6.711914 5.591522 6.048861 7.762775 14.318839 36 H 6.271086 4.752656 4.175288 2.554831 9.726301 37 H 9.155517 8.850854 7.639625 3.340622 7.706696 38 H 11.112988 10.540793 9.409758 4.073031 5.627615 39 H 13.384776 12.610702 11.561503 5.818418 3.488854 40 H 12.663899 11.238491 10.557875 4.853391 3.490808 41 H 10.203382 8.824305 8.115083 2.468934 5.647627 42 H 4.204845 2.496832 2.051490 4.771941 11.978102 43 H 3.976957 3.229451 2.076829 4.559094 11.819180 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344724 3.973148 3.595998 2.563603 1.398168 17 C 4.845660 4.977256 4.736195 3.832048 2.395783 18 C 5.237631 5.729020 5.113387 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529561 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424085 22 C 6.825153 5.510359 3.564250 2.565714 3.609051 23 C 8.803965 7.155877 5.615613 4.720323 5.829878 24 C 9.012543 7.591847 5.670021 4.785936 5.750589 25 C 10.377619 9.017438 6.990903 6.156747 7.027561 26 C 11.481526 9.980668 8.107843 7.287175 8.231494 27 C 12.749196 11.304519 9.344662 8.548198 9.429089 28 C 13.017572 11.747448 9.605176 8.834268 9.585661 29 C 12.061797 10.948510 8.689417 7.934548 8.580388 30 C 10.717849 9.578541 7.347821 6.561122 7.249657 31 C 14.392041 13.155741 10.978224 10.229299 10.940160 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164428 34 H 4.495484 3.750796 3.837954 2.795646 2.181870 35 H 6.026294 6.686942 6.189004 5.445068 3.883778 36 H 5.947967 5.246324 2.895080 2.195103 2.667040 37 H 9.627307 7.870575 6.525823 5.665649 6.792316 38 H 11.451349 9.813077 8.150378 7.331456 8.366479 39 H 13.614482 12.086735 10.224299 9.433986 10.358355 40 H 12.455976 11.492266 9.143979 8.431337 8.956371 41 H 10.017152 9.040534 6.715207 5.953583 6.519245 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541319 4.669998 4.969577 4.268544 2.992968 22 C 4.481342 5.646977 6.067230 5.479326 4.284503 23 C 6.414989 7.602377 8.202075 7.777750 6.647834 24 C 6.527192 7.604973 7.972647 7.379550 6.293735 25 C 7.832835 8.820472 9.069078 8.415472 7.410150 26 C 8.945339 9.968691 10.312267 9.730793 8.717239 27 C 10.172097 11.131897 11.384942 10.759306 9.803873 28 C 10.416343 11.275120 11.357283 10.635681 9.762952 29 C 9.485164 10.280418 10.246953 9.451566 8.620888 30 C 8.160480 9.013479 9.047384 8.270082 7.369432 31 C 11.776206 12.586649 12.607994 11.866781 11.047581 32 H 5.000544 5.241977 5.486651 5.394429 5.087138 33 H 4.300748 5.449101 6.348527 6.246872 5.236280 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849429 4.837394 3.896471 2.686612 37 H 7.272352 8.465959 9.144919 8.791942 7.676548 38 H 8.983589 10.075361 10.557558 10.066585 9.009368 39 H 11.048919 12.032454 12.346681 11.765187 10.798688 40 H 9.907341 10.605315 10.431490 9.569862 8.831243 41 H 7.503727 8.288936 8.208072 7.354526 6.493001 42 H 4.066159 5.018156 5.097508 4.181088 2.926763 43 H 4.458998 5.692764 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019924 4.726678 3.019097 2.506595 1.400874 27 C 7.219031 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621192 5.691875 4.221585 32 H 6.597224 7.805641 9.842515 10.005945 11.351714 33 H 4.647219 5.271727 6.603621 7.213372 8.658348 34 H 3.873509 4.588193 6.223214 6.566521 7.935185 35 H 6.005754 7.061194 9.142928 8.881071 9.915818 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202621 4.841460 2.712803 2.746673 2.167451 39 H 8.153621 6.872735 5.057060 4.651579 3.403775 40 H 6.954602 6.192074 5.917890 4.623392 3.405004 41 H 4.477395 3.778481 4.072635 2.667572 2.149537 42 H 2.693371 3.888242 6.088094 5.900043 7.096266 43 H 2.770793 3.486500 5.206097 5.384974 6.700186 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487274 13.738746 13.958785 12.959241 11.629360 33 H 9.507310 10.859008 11.417955 10.729574 9.360932 34 H 8.931292 10.212958 10.598121 9.781311 8.437593 35 H 11.153818 12.180455 12.100568 10.974779 9.830294 36 H 6.252464 7.325326 7.314266 6.223374 4.923587 37 H 2.884847 4.218157 5.266997 5.308221 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300273 9.451309 9.560330 8.541188 7.253272 43 H 7.709305 8.960027 9.317216 8.507819 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836657 4.164461 0.000000 34 H 11.984404 5.223662 3.852400 0.000000 35 H 13.307649 6.126662 7.329453 4.260472 0.000000 36 H 8.631987 6.781976 5.425846 4.510788 5.821476 37 H 6.598435 10.681437 7.212169 6.970585 10.069969 38 H 4.576431 12.486807 9.236105 8.839455 11.426842 39 H 2.672284 14.623201 11.575146 11.020829 13.142655 40 H 2.674148 13.303346 11.360270 10.304010 11.101892 41 H 4.593631 10.882861 8.935068 7.895910 8.978528 42 H 10.884161 4.586841 3.829284 4.541551 6.136274 43 H 10.692071 5.131896 2.758260 4.519567 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607694 2.210972 0.000000 39 H 8.326294 4.658963 2.450570 0.000000 40 H 6.547987 6.333945 4.960910 4.306049 0.000000 41 H 4.115011 4.805204 4.303146 4.959297 2.478228 42 H 2.668505 7.061964 8.473729 10.384839 8.879262 43 H 3.314899 6.033907 7.671978 9.782358 9.039698 41 42 43 41 H 0.000000 42 H 6.513189 0.000000 43 H 6.669763 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167495 0.0585084 0.0553870 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 2805.6466517286 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000058 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2830 1402. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2721 1724. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 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 0.000000208 0.000000072 0.000000151 2 9 -0.000001529 -0.000000422 0.000000729 3 9 -0.000000548 -0.000000208 -0.000000452 4 8 -0.000000557 -0.000000147 -0.000000016 5 1 -0.000000591 -0.000000171 0.000000266 6 7 -0.000001510 -0.000000473 -0.000000705 7 7 -0.000001194 -0.000000422 -0.000000808 8 7 -0.000001001 -0.000000330 -0.000000695 9 7 0.000000518 0.000000196 0.000000059 10 7 0.000002562 0.000000830 0.000000492 11 6 -0.000001553 -0.000000573 -0.000000840 12 6 -0.000001144 -0.000000420 -0.000000628 13 6 -0.000000590 -0.000000228 -0.000000649 14 6 -0.000000446 -0.000000224 -0.000000190 15 6 -0.000000802 -0.000000187 -0.000000015 16 6 -0.000001030 -0.000000325 0.000000296 17 6 -0.000001265 -0.000000359 0.000000441 18 6 -0.000001224 -0.000000300 0.000000370 19 6 -0.000001020 -0.000000437 -0.000000002 20 6 -0.000000785 -0.000000209 -0.000000137 21 6 -0.000000111 0.000000005 -0.000000199 22 6 0.000000144 0.000000004 0.000000058 23 6 0.000000670 0.000000207 0.000000295 24 6 0.000000826 0.000000240 0.000000240 25 6 0.000001127 0.000000397 0.000000265 26 6 0.000001425 0.000000474 0.000000438 27 6 0.000001789 0.000000584 0.000000467 28 6 0.000001889 0.000000607 0.000000399 29 6 0.000001635 0.000000514 0.000000252 30 6 0.000001253 0.000000411 0.000000205 31 6 0.000002267 0.000000731 0.000000456 32 1 -0.000001802 -0.000000618 -0.000000910 33 1 -0.000001009 -0.000000354 -0.000000521 34 1 -0.000001067 -0.000000307 0.000000386 35 1 -0.000001425 -0.000000418 0.000000491 36 1 -0.000000058 -0.000000019 -0.000000225 37 1 0.000000777 0.000000263 0.000000399 38 1 0.000001358 0.000000472 0.000000487 39 1 0.000002013 0.000000668 0.000000568 40 1 0.000001686 0.000000538 0.000000200 41 1 0.000001043 0.000000329 0.000000100 42 1 -0.000000534 -0.000000213 -0.000000789 43 1 -0.000000396 -0.000000178 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000024 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 23 24 25 66 DE= 5.00D-12 DEPred=-5.18D-12 R=-9.66D-01 Trust test=-9.66D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00272 0.00326 0.00515 0.00663 Eigenvalues --- 0.01146 0.01487 0.01546 0.01706 0.01797 Eigenvalues --- 0.01814 0.01840 0.01926 0.02067 0.02076 Eigenvalues --- 0.02087 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02273 Eigenvalues --- 0.02379 0.02420 0.02470 0.02480 0.02510 Eigenvalues --- 0.02530 0.03915 0.04807 0.05009 0.05506 Eigenvalues --- 0.05893 0.06331 0.06713 0.07112 0.07417 Eigenvalues --- 0.07762 0.08493 0.09310 0.11278 0.12745 Eigenvalues --- 0.14987 0.15629 0.15792 0.15916 0.15967 Eigenvalues --- 0.15995 0.16004 0.16010 0.16047 0.16097 Eigenvalues --- 0.16202 0.16258 0.18834 0.21457 0.22063 Eigenvalues --- 0.22694 0.23010 0.23216 0.23656 0.23779 Eigenvalues --- 0.23862 0.24052 0.24216 0.24725 0.24999 Eigenvalues --- 0.25126 0.25230 0.25838 0.26010 0.26278 Eigenvalues --- 0.27665 0.28535 0.32123 0.33463 0.34292 Eigenvalues --- 0.34506 0.34729 0.34983 0.35238 0.35340 Eigenvalues --- 0.35367 0.35384 0.35450 0.35541 0.35822 Eigenvalues --- 0.35884 0.36003 0.36276 0.36788 0.40095 Eigenvalues --- 0.40787 0.40898 0.41233 0.42008 0.42536 Eigenvalues --- 0.43221 0.44055 0.44748 0.45681 0.45884 Eigenvalues --- 0.46667 0.46779 0.46937 0.47663 0.48690 Eigenvalues --- 0.49546 0.50921 0.51837 0.52454 0.52558 Eigenvalues --- 0.53642 0.53949 0.54483 0.55785 0.57347 Eigenvalues --- 0.59972 0.66051 1.26720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.23710892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.88989948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006264 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00001 0.00001 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13748 -0.00000 0.00000 0.00001 0.00001 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00001 0.00001 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07320 D38 1.16560 0.00000 0.00000 0.00001 0.00001 1.16561 D39 -0.04181 -0.00000 0.00000 0.00001 0.00001 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17966 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00002 -0.00002 -1.94696 D48 1.20174 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23853 -0.00000 0.00000 -0.00002 -0.00002 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05278 0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00001 0.00001 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09277 -0.00000 0.00000 -0.00009 -0.00009 -3.09286 D80 0.04963 -0.00000 0.00000 -0.00009 -0.00009 0.04955 D81 0.05911 -0.00000 0.00000 -0.00009 -0.00009 0.05901 D82 -3.08168 -0.00000 0.00000 -0.00009 -0.00009 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.528125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357229 7.722669 2 9 0 -0.350058 7.417843 1.469984 3 9 0 2.952521 10.149519 4.814063 4 8 0 2.729998 5.925611 5.047771 5 1 0 1.785376 5.732425 4.980166 6 7 0 5.158019 6.088401 1.631706 7 7 0 4.905983 8.150197 2.525432 8 7 0 4.745918 7.199260 3.470930 9 7 0 1.882809 7.727773 8.746261 10 7 0 -0.105445 9.146822 15.942420 11 6 0 5.151548 7.433793 1.444379 12 6 0 4.894513 5.980131 2.920721 13 6 0 4.414284 7.548995 4.828286 14 6 0 2.914486 7.317069 5.135129 15 6 0 2.014348 8.094507 4.123226 16 6 0 1.193764 7.391082 3.236260 17 6 0 0.433750 8.105495 2.322847 18 6 0 0.417029 9.501030 2.306728 19 6 0 1.256509 10.198832 3.160287 20 6 0 2.045249 9.486299 4.024102 21 6 0 2.562821 7.842211 6.470925 22 6 0 2.206219 7.121747 7.593400 23 6 0 1.769309 5.504716 9.340531 24 6 0 1.643075 6.851369 9.725535 25 6 0 1.270663 7.321038 11.068371 26 6 0 1.069849 6.427779 12.128660 27 6 0 0.715853 6.893175 13.384860 28 6 0 0.558394 8.268921 13.596043 29 6 0 0.758907 9.171527 12.542654 30 6 0 1.112151 8.695784 11.291344 31 6 0 0.192347 8.753062 14.890455 32 1 0 5.339367 7.900555 0.486717 33 1 0 4.803778 5.067526 3.491684 34 1 0 1.168459 6.308335 3.198770 35 1 0 -0.298966 9.996171 1.650174 36 1 0 2.576854 8.920258 6.596042 37 1 0 1.618867 4.621665 9.947171 38 1 0 1.191236 5.359515 11.987049 39 1 0 0.562109 6.197523 14.202275 40 1 0 0.636619 10.236030 12.709974 41 1 0 1.268645 9.385525 10.469707 42 1 0 4.668213 8.597181 4.970393 43 1 0 4.999001 6.932075 5.514892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668552 5.611087 4.194197 4.765881 7 N 6.490828 5.410756 3.612635 4.005732 4.648605 8 N 5.286666 5.479100 3.704633 2.858766 3.632383 9 N 2.601583 7.617478 4.740392 4.200517 4.263142 10 N 9.340414 14.577401 11.584338 11.709369 11.636337 11 C 7.241335 5.501689 4.854447 4.595971 5.169870 12 C 5.541091 5.628248 4.973919 3.035200 3.737566 13 C 4.252238 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697774 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372412 6.592655 4.419034 4.366336 24 C 2.560235 8.511616 6.059291 4.890798 4.877583 25 C 3.989376 9.734740 7.067201 6.350158 6.313071 26 C 4.673063 10.798321 8.420162 7.290216 7.217788 27 C 6.051787 11.973961 9.437427 8.631339 8.551615 28 C 6.758064 12.189789 9.294712 9.125783 9.064913 29 C 6.313454 11.265400 8.093178 8.402049 8.370919 30 C 5.006615 10.011509 6.888794 7.019508 7.004691 31 C 8.181813 13.497632 10.540509 10.550478 10.482167 32 H 8.287288 5.793909 5.429622 5.613593 6.125579 33 H 4.976094 6.014423 5.567988 2.730985 3.430513 34 H 4.736629 2.554526 4.532852 2.450242 1.971200 35 H 8.040086 2.585122 4.539369 6.106369 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414108 9.141006 7.660588 5.190280 5.092412 38 H 4.382217 10.826863 8.803294 7.130345 7.041908 39 H 6.736183 12.823123 10.462833 9.411622 9.314505 40 H 7.149969 11.629836 8.228991 9.037217 9.019536 41 H 4.964070 9.353448 5.950247 6.595752 6.614167 42 H 4.915410 6.231111 2.319006 3.301507 4.064194 43 H 3.896829 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929411 6.025433 0.000000 10 N 15.551673 14.356992 13.522825 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303572 13 C 3.592297 2.430298 1.440386 4.668068 12.103924 14 C 4.337861 3.386839 2.477414 3.778004 11.369500 15 C 4.484953 3.304179 2.947615 4.639423 12.053806 16 C 4.470670 3.855140 3.565062 5.563116 12.892520 17 C 5.183152 4.477042 4.553477 6.595657 13.669962 18 C 5.880364 4.692897 5.039125 6.838167 13.650294 19 C 5.869752 4.233038 4.611931 6.140154 12.897463 20 C 5.192168 3.494993 3.581922 5.041585 12.115569 21 C 5.764455 4.599150 3.765538 2.377534 9.926272 22 C 6.732215 5.833587 4.842607 1.341995 8.896677 23 C 8.440972 7.955052 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280155 9.321205 8.355438 2.435642 5.383634 26 C 11.270064 10.483541 9.437423 3.713692 4.829004 27 C 12.590359 11.707453 10.706126 4.855403 3.506361 28 C 13.002176 11.894287 11.008972 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214282 3.508009 30 C 10.792409 9.567237 8.752298 2.829913 4.828922 31 C 14.406691 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991496 34 H 4.291929 4.220773 3.696760 5.770595 13.117945 35 H 6.711907 5.591528 6.048861 7.762745 14.318768 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155538 8.850869 7.639643 3.340623 7.706705 38 H 11.113045 10.540846 9.409820 4.073036 5.627614 39 H 13.384824 12.610743 11.561553 5.818420 3.488854 40 H 12.663881 11.238463 10.557852 4.853386 3.490808 41 H 10.203358 8.824271 8.115051 2.468927 5.647627 42 H 4.204845 2.496830 2.051490 4.771952 11.978117 43 H 3.976959 3.229449 2.076830 4.559116 11.819214 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257531 1.548333 0.000000 15 C 4.177893 3.769875 2.560154 1.561604 0.000000 16 C 4.344734 3.973146 3.596002 2.563604 1.398168 17 C 4.845669 4.977251 4.736198 3.832049 2.395783 18 C 5.237631 5.729011 5.113388 4.359682 2.798106 19 C 5.075541 5.575832 4.446954 3.866969 2.435109 20 C 4.529553 4.650696 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492420 1.477767 2.424081 22 C 6.825159 5.510367 3.564260 2.565715 3.609042 23 C 8.803981 7.155898 5.615632 4.720324 5.829865 24 C 9.012555 7.591865 5.670038 4.785937 5.750574 25 C 10.377630 9.017457 6.990922 6.156748 7.027543 26 C 11.481558 9.980711 8.107887 7.287181 8.231466 27 C 12.749225 11.304559 9.344702 8.548201 9.429059 28 C 13.017582 11.747468 9.605194 8.834267 9.585640 29 C 12.061787 10.948508 8.689411 7.934542 8.580376 30 C 10.717839 9.578537 7.347811 6.561117 7.249649 31 C 14.392050 13.155761 10.978241 10.229297 10.940137 32 H 1.081786 3.132140 4.452931 5.275248 4.931285 33 H 3.148273 1.080315 2.845329 3.366122 4.164419 34 H 4.495502 3.750801 3.837960 2.795647 2.181871 35 H 6.026295 6.686934 6.189005 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870597 6.525841 5.665650 6.792303 38 H 11.451401 9.813140 8.150444 7.331467 8.366445 39 H 13.614523 12.086789 10.224353 9.433992 10.358319 40 H 12.455952 11.492250 9.143955 8.431328 8.956366 41 H 10.017122 9.040510 6.715170 5.953572 6.519250 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481325 5.646958 6.067214 5.479315 4.284496 23 C 6.414963 7.602345 8.202046 7.777731 6.647823 24 C 6.527164 7.604939 7.972615 7.379528 6.293722 25 C 7.832802 8.820430 9.069038 8.415444 7.410133 26 C 8.945283 9.968617 10.312196 9.730745 8.717213 27 C 10.172040 11.131821 11.384868 10.759255 9.803845 28 C 10.416305 11.275070 11.357232 10.635644 9.762930 29 C 9.485149 10.280399 10.246932 9.451548 8.620874 30 C 8.160471 9.013468 9.047372 8.270071 7.369423 31 C 11.776166 12.586596 12.607939 11.866740 11.047556 32 H 5.000558 5.241990 5.486654 5.394422 5.087131 33 H 4.300739 5.449090 6.348515 6.246859 5.236269 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272325 8.465926 9.144889 8.791922 7.676537 38 H 8.983517 10.075266 10.557468 10.066527 9.009339 39 H 11.048849 12.032359 12.346588 11.765125 10.798655 40 H 9.907340 10.605316 10.431489 9.569857 8.831234 41 H 7.503743 8.288960 8.208094 7.354538 6.493003 42 H 4.066164 5.018160 5.097510 4.181087 2.926762 43 H 4.459000 5.692766 6.155185 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019099 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775202 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647219 5.271737 6.603646 7.213393 8.658372 34 H 3.873503 4.588176 6.223187 6.566492 7.935153 35 H 6.005747 7.061175 9.142894 8.881034 9.915771 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943629 38 H 6.202632 4.841467 2.712805 2.746676 2.167452 39 H 8.153626 6.872738 5.057062 4.651581 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096283 43 H 2.770798 3.486518 5.206129 5.385004 6.700219 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487301 13.738770 13.958791 12.959228 11.629347 33 H 9.507358 10.859054 11.417981 10.729578 9.360933 34 H 8.931234 10.212900 10.598084 9.781297 8.437585 35 H 11.153732 12.180365 12.100506 10.974754 9.830280 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884851 4.218163 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300320 9.451351 9.560346 8.541175 7.253256 43 H 7.709376 8.960093 9.317250 8.507818 7.182316 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836684 4.164461 0.000000 34 H 11.984365 5.223684 3.852395 0.000000 35 H 13.307582 6.126666 7.329440 4.260471 0.000000 36 H 8.631982 6.781971 5.425843 4.510785 5.821472 37 H 6.598444 10.681453 7.212195 6.970556 10.069933 38 H 4.576430 12.486853 9.236175 8.839379 11.426734 39 H 2.672284 14.623237 11.575207 11.020757 13.142542 40 H 2.674149 13.303319 11.360260 10.304011 11.101892 41 H 4.593631 10.882831 8.935048 7.895927 8.978555 42 H 10.884177 4.586839 3.829285 4.541557 6.136276 43 H 10.692105 5.131895 2.758265 4.519572 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210971 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547971 6.333955 4.960909 4.306049 0.000000 41 H 4.114993 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473801 10.384898 8.879227 43 H 3.314899 6.033937 7.672081 9.782444 9.039673 41 42 43 41 H 0.000000 42 H 6.513140 0.000000 43 H 6.669719 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553872 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 2805.6471503319 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000090 -0.000051 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3462 1164. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0070 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 0.000000187 0.000000087 0.000000219 2 9 -0.000001515 -0.000000423 0.000000697 3 9 -0.000000527 -0.000000217 -0.000000455 4 8 -0.000000478 -0.000000217 -0.000000046 5 1 -0.000000618 -0.000000146 0.000000273 6 7 -0.000001512 -0.000000516 -0.000000774 7 7 -0.000001206 -0.000000478 -0.000000834 8 7 -0.000000973 -0.000000369 -0.000000718 9 7 0.000000549 0.000000194 -0.000000014 10 7 0.000002580 0.000000825 0.000000486 11 6 -0.000001555 -0.000000490 -0.000000823 12 6 -0.000001108 -0.000000354 -0.000000536 13 6 -0.000000653 -0.000000264 -0.000000578 14 6 -0.000000548 -0.000000010 -0.000000236 15 6 -0.000000683 -0.000000415 0.000000136 16 6 -0.000001066 -0.000000266 0.000000248 17 6 -0.000001296 -0.000000304 0.000000448 18 6 -0.000001217 -0.000000430 0.000000309 19 6 -0.000001036 -0.000000333 0.000000030 20 6 -0.000000796 -0.000000144 -0.000000152 21 6 -0.000000128 -0.000000092 -0.000000202 22 6 0.000000180 0.000000102 0.000000109 23 6 0.000000608 0.000000201 0.000000251 24 6 0.000000687 0.000000225 0.000000308 25 6 0.000001210 0.000000420 0.000000257 26 6 0.000001451 0.000000469 0.000000389 27 6 0.000001801 0.000000708 0.000000487 28 6 0.000001904 0.000000584 0.000000367 29 6 0.000001578 0.000000483 0.000000335 30 6 0.000001265 0.000000369 0.000000166 31 6 0.000002245 0.000000740 0.000000441 32 1 -0.000001789 -0.000000630 -0.000000937 33 1 -0.000001010 -0.000000361 -0.000000508 34 1 -0.000001080 -0.000000314 0.000000399 35 1 -0.000001463 -0.000000417 0.000000487 36 1 -0.000000064 -0.000000024 -0.000000218 37 1 0.000000812 0.000000264 0.000000452 38 1 0.000001415 0.000000421 0.000000424 39 1 0.000002026 0.000000663 0.000000567 40 1 0.000001674 0.000000533 0.000000195 41 1 0.000001030 0.000000334 0.000000078 42 1 -0.000000492 -0.000000210 -0.000000788 43 1 -0.000000392 -0.000000193 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 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 23 24 25 67 DE= 8.19D-12 DEPred=-1.53D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00264 0.00347 0.00517 0.00681 Eigenvalues --- 0.01150 0.01495 0.01547 0.01706 0.01798 Eigenvalues --- 0.01825 0.01843 0.01933 0.02067 0.02076 Eigenvalues --- 0.02086 0.02132 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02272 Eigenvalues --- 0.02379 0.02420 0.02468 0.02483 0.02511 Eigenvalues --- 0.02531 0.03928 0.04810 0.05007 0.05505 Eigenvalues --- 0.05915 0.06338 0.06718 0.07108 0.07420 Eigenvalues --- 0.07768 0.08493 0.09327 0.11269 0.12737 Eigenvalues --- 0.14959 0.15651 0.15801 0.15917 0.15975 Eigenvalues --- 0.15995 0.16004 0.16010 0.16046 0.16097 Eigenvalues --- 0.16208 0.16279 0.18907 0.21481 0.22063 Eigenvalues --- 0.22702 0.23006 0.23209 0.23664 0.23826 Eigenvalues --- 0.23871 0.24054 0.24232 0.24734 0.25002 Eigenvalues --- 0.25130 0.25235 0.25842 0.26005 0.26297 Eigenvalues --- 0.27663 0.28537 0.32126 0.33443 0.34309 Eigenvalues --- 0.34497 0.34758 0.34982 0.35239 0.35341 Eigenvalues --- 0.35367 0.35383 0.35450 0.35541 0.35830 Eigenvalues --- 0.35888 0.36003 0.36400 0.36830 0.40115 Eigenvalues --- 0.40825 0.40871 0.41228 0.42005 0.42537 Eigenvalues --- 0.43231 0.44102 0.44770 0.45684 0.45922 Eigenvalues --- 0.46667 0.46782 0.46949 0.47671 0.48724 Eigenvalues --- 0.49555 0.50942 0.51860 0.52450 0.52563 Eigenvalues --- 0.53684 0.53953 0.54479 0.55782 0.57343 Eigenvalues --- 0.59972 0.66010 1.26720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.58473851D-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: 0.63375 0.36625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 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2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 -0.00000 -0.00000 -0.00000 -0.00000 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2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 0.00000 2.09923 A63 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 -0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00003 0.00000 0.00003 -3.09282 D80 0.04955 0.00000 0.00003 0.00000 0.00003 0.04958 D81 0.05901 0.00000 0.00003 -0.00000 0.00003 0.05905 D82 -3.08177 0.00000 0.00003 0.00000 0.00003 -3.08174 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.296094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357230 7.722665 2 9 0 -0.350049 7.417860 1.469969 3 9 0 2.952526 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980161 6 7 0 5.158024 6.088388 1.631716 7 7 0 4.905985 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146817 15.942426 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894514 5.980121 2.920730 13 6 0 4.414279 7.548989 4.828290 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236252 17 6 0 0.433757 8.105509 2.322837 18 6 0 0.417040 9.501043 2.306721 19 6 0 1.256518 10.198841 3.160284 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069886 6.427781 12.128668 27 6 0 0.715894 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596046 29 6 0 0.758875 9.171523 12.542648 30 6 0 1.112115 8.695781 11.291337 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339374 7.900540 0.486723 33 1 0 4.803778 5.067517 3.491695 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996187 1.650166 36 1 0 2.576848 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191303 5.359519 11.987062 39 1 0 0.562181 6.197524 14.202292 40 1 0 0.636560 10.236024 12.709963 41 1 0 1.268580 9.385521 10.469693 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998991 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060334 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810323 5.668556 5.611092 4.194196 4.765883 7 N 6.490823 5.410749 3.612638 4.005728 4.648602 8 N 5.286661 5.479100 3.704636 2.858766 3.632384 9 N 2.601584 7.617485 4.740392 4.200518 4.263143 10 N 9.340413 14.577420 11.584341 11.709369 11.636339 11 C 7.241330 5.501685 4.854451 4.595968 5.169868 12 C 5.541087 5.628254 4.973924 3.035202 3.737571 13 C 4.252235 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027748 2.346025 3.632033 2.790912 2.478379 17 C 6.311338 1.347070 4.090036 4.177303 3.810473 18 C 7.048744 2.372390 3.624359 5.064262 4.818924 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642177 4.177210 2.860999 2.989368 23 C 1.680854 8.372422 6.592654 4.419034 4.366338 24 C 2.560235 8.511627 6.059291 4.890798 4.877585 25 C 3.989375 9.734753 7.067201 6.350158 6.313073 26 C 4.673061 10.798350 8.420161 7.290216 7.217795 27 C 6.051785 11.973989 9.437426 8.631339 8.551621 28 C 6.758063 12.189805 9.294714 9.125784 9.064915 29 C 6.313454 11.265402 8.093182 8.402050 8.370917 30 C 5.006614 10.011508 6.888798 7.019508 7.004688 31 C 8.181812 13.497650 10.540512 10.550478 10.482169 32 H 8.287284 5.793901 5.429626 5.613589 6.125576 33 H 4.976090 6.014434 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197193 3.374686 3.660568 37 H 2.414109 9.141017 7.660588 5.190281 5.092414 38 H 4.382215 10.826901 8.803290 7.130344 7.041920 39 H 6.736182 12.823161 10.462831 9.411622 9.314515 40 H 7.149969 11.629829 8.228997 9.037218 9.019531 41 H 4.964070 9.353433 5.950253 6.595752 6.614159 42 H 4.915407 6.231111 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303566 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053812 16 C 4.470673 3.855134 3.565062 5.563121 12.892531 17 C 5.183158 4.477038 4.553478 6.595663 13.669977 18 C 5.880372 4.692896 5.039129 6.838172 13.650308 19 C 5.869761 4.233039 4.611936 6.140157 12.897474 20 C 5.192175 3.494994 3.581925 5.041587 12.115576 21 C 5.764456 4.599149 3.765538 2.377534 9.926273 22 C 6.732214 5.833584 4.842605 1.341995 8.896677 23 C 8.440967 7.955047 6.795868 2.303915 7.769463 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383633 26 C 11.270052 10.483529 9.437410 3.713691 4.829004 27 C 12.590347 11.707443 10.706114 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991488 34 H 4.291929 4.220765 3.696759 5.770601 13.117956 35 H 6.711916 5.591528 6.048864 7.762750 14.318785 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706702 38 H 11.113025 10.540827 9.409798 4.073034 5.627615 39 H 13.384807 12.610728 11.561536 5.818419 3.488854 40 H 12.663889 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115064 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978113 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973152 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829868 24 C 9.012551 7.591860 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156748 7.027548 26 C 11.481547 9.980697 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429068 28 C 13.017579 11.747462 9.605188 8.834267 9.585645 29 C 12.061791 10.948510 8.689414 7.934545 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229298 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750804 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627319 7.870591 6.525836 5.665650 6.792306 38 H 11.451382 9.813119 8.150421 7.331463 8.366455 39 H 13.614508 12.086771 10.224335 9.433990 10.358330 40 H 12.455961 11.492257 9.143964 8.431331 8.956366 41 H 10.017133 9.040520 6.715184 5.953576 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067217 5.479316 4.284497 23 C 6.414969 7.602353 8.202052 7.777735 6.647826 24 C 6.527171 7.604947 7.972622 7.379532 6.293725 25 C 7.832811 8.820441 9.069047 8.415450 7.410137 26 C 8.945300 9.968639 10.312216 9.730758 8.717220 27 C 10.172057 11.131843 11.384888 10.759269 9.803853 28 C 10.416315 11.275083 11.357244 10.635653 9.762936 29 C 9.485151 10.280401 10.246934 9.451550 8.620877 30 C 8.160471 9.013467 9.047370 8.270071 7.369424 31 C 11.776177 12.586610 12.607952 11.866750 11.047563 32 H 5.000552 5.241985 5.486654 5.394426 5.087133 33 H 4.300749 5.449101 6.348526 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272332 8.465934 9.144895 8.791926 7.676539 38 H 8.983539 10.075296 10.557496 10.066544 9.009348 39 H 11.048871 12.032388 12.346616 11.765143 10.798665 40 H 9.907337 10.605311 10.431483 9.569854 8.831235 41 H 7.503734 8.288946 8.208081 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005952 11.351720 33 H 4.647221 5.271736 6.603640 7.213388 8.658365 34 H 3.873504 4.588181 6.223194 6.566500 7.935162 35 H 6.005748 7.061178 9.142900 8.881041 9.915781 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088105 5.900054 7.096277 43 H 2.770797 3.486513 5.206119 5.384995 6.700209 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507343 10.859039 11.417973 10.729579 9.360934 34 H 8.931252 10.212918 10.598094 9.781299 8.437586 35 H 11.153755 12.180390 12.100520 10.974755 9.830278 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560341 8.541181 7.253263 43 H 7.709352 8.960071 9.317240 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984376 5.223675 3.852405 0.000000 35 H 13.307597 6.126668 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681448 7.212189 6.970564 10.069940 38 H 4.576431 12.486836 9.236152 8.839404 11.426766 39 H 2.672284 14.623224 11.575187 11.020780 13.142575 40 H 2.674148 13.303329 11.360265 10.304008 11.101884 41 H 4.593631 10.882842 8.935057 7.895918 8.978538 42 H 10.884172 4.586840 3.829284 4.541557 6.136278 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473776 10.384877 8.879241 43 H 3.314899 6.033929 7.672045 9.782414 9.039684 41 42 43 41 H 0.000000 42 H 6.513159 0.000000 43 H 6.669737 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469781777 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2162 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 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 0.000000189 0.000000073 0.000000178 2 9 -0.000001531 -0.000000430 0.000000719 3 9 -0.000000540 -0.000000198 -0.000000444 4 8 -0.000000564 -0.000000174 -0.000000013 5 1 -0.000000565 -0.000000157 0.000000267 6 7 -0.000001511 -0.000000523 -0.000000691 7 7 -0.000001218 -0.000000414 -0.000000828 8 7 -0.000000969 -0.000000358 -0.000000697 9 7 0.000000513 0.000000153 0.000000072 10 7 0.000002561 0.000000837 0.000000513 11 6 -0.000001539 -0.000000530 -0.000000822 12 6 -0.000001153 -0.000000419 -0.000000635 13 6 -0.000000585 -0.000000213 -0.000000617 14 6 -0.000000514 -0.000000184 -0.000000167 15 6 -0.000000773 -0.000000227 -0.000000007 16 6 -0.000001032 -0.000000300 0.000000288 17 6 -0.000001281 -0.000000380 0.000000442 18 6 -0.000001265 -0.000000384 0.000000316 19 6 -0.000000989 -0.000000277 0.000000037 20 6 -0.000000774 -0.000000271 -0.000000127 21 6 -0.000000121 -0.000000051 -0.000000125 22 6 0.000000190 0.000000072 0.000000008 23 6 0.000000647 0.000000221 0.000000297 24 6 0.000000785 0.000000267 0.000000211 25 6 0.000001158 0.000000376 0.000000273 26 6 0.000001440 0.000000471 0.000000406 27 6 0.000001802 0.000000604 0.000000468 28 6 0.000001886 0.000000625 0.000000403 29 6 0.000001611 0.000000512 0.000000267 30 6 0.000001252 0.000000404 0.000000203 31 6 0.000002272 0.000000720 0.000000417 32 1 -0.000001797 -0.000000619 -0.000000919 33 1 -0.000001007 -0.000000340 -0.000000524 34 1 -0.000001066 -0.000000307 0.000000392 35 1 -0.000001435 -0.000000411 0.000000476 36 1 -0.000000062 -0.000000043 -0.000000235 37 1 0.000000795 0.000000279 0.000000408 38 1 0.000001382 0.000000467 0.000000468 39 1 0.000002019 0.000000665 0.000000571 40 1 0.000001681 0.000000531 0.000000195 41 1 0.000001036 0.000000328 0.000000092 42 1 -0.000000525 -0.000000218 -0.000000795 43 1 -0.000000404 -0.000000175 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000791 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 0.000000006 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 23 24 25 68 DE= -3.18D-12 DEPred=-5.30D-12 R= 6.01D-01 Trust test= 6.01D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00269 0.00333 0.00515 0.00664 Eigenvalues --- 0.01146 0.01492 0.01547 0.01707 0.01798 Eigenvalues --- 0.01824 0.01840 0.01930 0.02068 0.02076 Eigenvalues --- 0.02087 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02273 Eigenvalues --- 0.02381 0.02421 0.02471 0.02483 0.02510 Eigenvalues --- 0.02532 0.03920 0.04809 0.05011 0.05505 Eigenvalues --- 0.05897 0.06326 0.06712 0.07122 0.07420 Eigenvalues --- 0.07762 0.08493 0.09320 0.11271 0.12741 Eigenvalues --- 0.14979 0.15637 0.15798 0.15917 0.15970 Eigenvalues --- 0.15995 0.16004 0.16009 0.16047 0.16096 Eigenvalues --- 0.16208 0.16265 0.18881 0.21480 0.22063 Eigenvalues --- 0.22696 0.23010 0.23209 0.23656 0.23803 Eigenvalues --- 0.23863 0.24060 0.24224 0.24726 0.25002 Eigenvalues --- 0.25128 0.25238 0.25841 0.26023 0.26290 Eigenvalues --- 0.27668 0.28537 0.32121 0.33463 0.34300 Eigenvalues --- 0.34502 0.34740 0.34983 0.35239 0.35341 Eigenvalues --- 0.35367 0.35382 0.35450 0.35541 0.35827 Eigenvalues --- 0.35889 0.36003 0.36341 0.36787 0.40104 Eigenvalues --- 0.40798 0.40871 0.41246 0.42007 0.42539 Eigenvalues --- 0.43228 0.44067 0.44756 0.45683 0.45907 Eigenvalues --- 0.46670 0.46788 0.46948 0.47675 0.48703 Eigenvalues --- 0.49567 0.50897 0.51842 0.52447 0.52562 Eigenvalues --- 0.53667 0.53962 0.54481 0.55768 0.57345 Eigenvalues --- 0.59986 0.66063 1.26707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.94211577D-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= 7.31445476D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001129 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 -0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16561 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04181 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00000 -0.00000 0.10055 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 0.00000 0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09282 -0.00000 0.00000 -0.00002 -0.00002 -3.09284 D80 0.04958 -0.00000 0.00000 -0.00002 -0.00002 0.04956 D81 0.05905 -0.00000 0.00000 -0.00002 -0.00002 0.05903 D82 -3.08174 -0.00000 0.00000 -0.00002 -0.00002 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.907515D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357230 7.722667 2 9 0 -0.350053 7.417851 1.469976 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729991 5.925612 5.047769 5 1 0 1.785369 5.732428 4.980163 6 7 0 5.158023 6.088394 1.631712 7 7 0 4.905983 8.150192 2.525435 8 7 0 4.745918 7.199256 3.470933 9 7 0 1.882805 7.727774 8.746260 10 7 0 -0.105437 9.146819 15.942423 11 6 0 5.151551 7.433786 1.444383 12 6 0 4.894515 5.980126 2.920726 13 6 0 4.414281 7.548992 4.828289 14 6 0 2.914482 7.317070 5.135128 15 6 0 2.014347 8.094510 4.123224 16 6 0 1.193764 7.391087 3.236255 17 6 0 0.433753 8.105502 2.322842 18 6 0 0.417034 9.501036 2.306725 19 6 0 1.256513 10.198837 3.160286 20 6 0 2.045250 9.486302 4.024101 21 6 0 2.562816 7.842212 6.470924 22 6 0 2.206213 7.121748 7.593399 23 6 0 1.769303 5.504717 9.340529 24 6 0 1.643071 6.851370 9.725534 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069867 6.427780 12.128664 27 6 0 0.715873 6.893175 13.384865 28 6 0 0.558397 8.268919 13.596045 29 6 0 0.758892 9.171525 12.542651 30 6 0 1.112134 8.695783 11.291341 31 6 0 0.192353 8.753060 14.890458 32 1 0 5.339370 7.900546 0.486720 33 1 0 4.803780 5.067522 3.491691 34 1 0 1.168458 6.308339 3.198764 35 1 0 -0.298960 9.996178 1.650170 36 1 0 2.576850 8.920259 6.596041 37 1 0 1.618859 4.621666 9.947170 38 1 0 1.191268 5.359517 11.987055 39 1 0 0.562144 6.197523 14.202283 40 1 0 0.636591 10.236027 12.709969 41 1 0 1.268614 9.385523 10.469701 42 1 0 4.668212 8.597178 4.970396 43 1 0 4.998996 6.932071 5.514896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060331 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810325 5.668556 5.611090 4.194196 4.765882 7 N 6.490825 5.410752 3.612636 4.005729 4.648602 8 N 5.286663 5.479101 3.704635 2.858766 3.632384 9 N 2.601584 7.617482 4.740392 4.200518 4.263143 10 N 9.340413 14.577411 11.584340 11.709369 11.636338 11 C 7.241332 5.501687 4.854449 4.595969 5.169868 12 C 5.541089 5.628253 4.973922 3.035201 3.737569 13 C 4.252236 5.830467 2.983234 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463949 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478378 17 C 6.311335 1.347070 4.090036 4.177303 3.810473 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642175 4.177210 2.860999 2.989368 23 C 1.680854 8.372417 6.592655 4.419034 4.366337 24 C 2.560235 8.511621 6.059291 4.890798 4.877584 25 C 3.989376 9.734746 7.067201 6.350158 6.313072 26 C 4.673062 10.798335 8.420161 7.290216 7.217792 27 C 6.051786 11.973975 9.437427 8.631339 8.551618 28 C 6.758064 12.189797 9.294713 9.125784 9.064914 29 C 6.313454 11.265402 8.093180 8.402050 8.370918 30 C 5.006615 10.011509 6.888796 7.019508 7.004690 31 C 8.181813 13.497642 10.540511 10.550478 10.482168 32 H 8.287285 5.793905 5.429625 5.613590 6.125577 33 H 4.976092 6.014431 5.567991 2.730988 3.430518 34 H 4.736631 2.554526 4.532852 2.450242 1.971202 35 H 8.040087 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141011 7.660588 5.190281 5.092413 38 H 4.382216 10.826881 8.803292 7.130344 7.041914 39 H 6.736182 12.823142 10.462832 9.411622 9.314510 40 H 7.149969 11.629834 8.228995 9.037218 9.019534 41 H 4.964070 9.353442 5.950250 6.595752 6.614164 42 H 4.915408 6.231111 2.319007 3.301507 4.064194 43 H 3.896825 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551670 14.356991 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516558 12 C 1.320120 2.205804 1.345766 6.786863 14.303568 13 C 3.592297 2.430298 1.440386 4.668066 12.103921 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947617 4.639425 12.053809 16 C 4.470673 3.855136 3.565063 5.563118 12.892526 17 C 5.183157 4.477040 4.553478 6.595660 13.669970 18 C 5.880370 4.692897 5.039128 6.838169 13.650301 19 C 5.869758 4.233039 4.611934 6.140155 12.897469 20 C 5.192173 3.494994 3.581924 5.041586 12.115573 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440969 7.955049 6.795871 2.303915 7.769464 24 C 8.857030 8.010928 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355436 2.435642 5.383634 26 C 11.270057 10.483535 9.437416 3.713692 4.829004 27 C 12.590352 11.707448 10.706119 4.855403 3.506361 28 C 13.002173 11.894285 11.008969 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567240 8.752300 2.829913 4.828921 31 C 14.406688 13.246719 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574156 13.991491 34 H 4.291930 4.220769 3.696760 5.770598 13.117951 35 H 6.711914 5.591528 6.048864 7.762747 14.318777 36 H 6.271082 4.752652 4.175285 2.554831 9.726298 37 H 9.155534 8.850866 7.639640 3.340623 7.706703 38 H 11.113034 10.540836 9.409809 4.073035 5.627614 39 H 13.384815 12.610735 11.561544 5.818419 3.488854 40 H 12.663885 11.238468 10.557856 4.853387 3.490808 41 H 10.203362 8.824277 8.115057 2.468929 5.647627 42 H 4.204845 2.496831 2.051490 4.771950 11.978114 43 H 3.976958 3.229450 2.076829 4.559112 11.819208 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344733 3.973150 3.596002 2.563604 1.398168 17 C 4.845669 4.977257 4.736198 3.832049 2.395783 18 C 5.237634 5.729018 5.113389 4.359681 2.798106 19 C 5.075545 5.575838 4.446956 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510366 3.564258 2.565715 3.609043 23 C 8.803978 7.155895 5.615629 4.720324 5.829867 24 C 9.012553 7.591862 5.670035 4.785937 5.750576 25 C 10.377628 9.017454 6.990918 6.156748 7.027546 26 C 11.481552 9.980703 8.107879 7.287180 8.231470 27 C 12.749220 11.304552 9.344695 8.548201 9.429063 28 C 13.017580 11.747464 9.605191 8.834267 9.585643 29 C 12.061789 10.948509 8.689412 7.934544 8.580378 30 C 10.717840 9.578538 7.347813 6.561118 7.249650 31 C 14.392048 13.155758 10.978238 10.229297 10.940140 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164424 34 H 4.495499 3.750804 3.837960 2.795647 2.181871 35 H 6.026299 6.686941 6.189006 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627321 7.870593 6.525838 5.665650 6.792304 38 H 11.451391 9.813129 8.150432 7.331465 8.366449 39 H 13.614515 12.086779 10.224344 9.433991 10.358325 40 H 12.455956 11.492253 9.143959 8.431330 8.956366 41 H 10.017127 9.040514 6.715177 5.953575 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481327 5.646960 6.067215 5.479315 4.284496 23 C 6.414966 7.602349 8.202049 7.777732 6.647824 24 C 6.527167 7.604943 7.972618 7.379529 6.293723 25 C 7.832806 8.820436 9.069042 8.415447 7.410135 26 C 8.945291 9.968627 10.312205 9.730751 8.717216 27 C 10.172048 11.131832 11.384878 10.759262 9.803849 28 C 10.416310 11.275077 11.357238 10.635648 9.762933 29 C 9.485151 10.280400 10.246933 9.451549 8.620876 30 C 8.160472 9.013468 9.047371 8.270071 7.369423 31 C 11.776172 12.586603 12.607945 11.866745 11.047560 32 H 5.000555 5.241987 5.486655 5.394425 5.087132 33 H 4.300746 5.449098 6.348523 6.246866 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272329 8.465930 9.144891 8.791924 7.676538 38 H 8.983527 10.075280 10.557481 10.066535 9.009343 39 H 11.048860 12.032373 12.346602 11.765134 10.798660 40 H 9.907340 10.605314 10.431487 9.569856 8.831235 41 H 7.503740 8.288954 8.208088 7.354534 6.493002 42 H 4.066164 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805645 9.842526 10.005953 11.351721 33 H 4.647220 5.271736 6.603642 7.213390 8.658368 34 H 3.873504 4.588179 6.223190 6.566496 7.935157 35 H 6.005747 7.061176 9.142896 8.881037 9.915775 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088108 5.900057 7.096280 43 H 2.770797 3.486515 5.206124 5.384999 6.700213 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487296 13.738765 13.958790 12.959230 11.629349 33 H 9.507350 10.859046 11.417976 10.729578 9.360933 34 H 8.931243 10.212909 10.598089 9.781299 8.437586 35 H 11.153743 12.180377 12.100513 10.974755 9.830279 36 H 6.252469 7.325328 7.314264 6.223366 4.923579 37 H 2.884850 4.218161 5.267003 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300312 9.451344 9.560343 8.541177 7.253259 43 H 7.709363 8.960081 9.317244 8.507818 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836679 4.164461 0.000000 34 H 11.984371 5.223679 3.852402 0.000000 35 H 13.307590 6.126668 7.329449 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598442 10.681450 7.212192 6.970560 10.069936 38 H 4.576430 12.486844 9.236163 8.839391 11.426749 39 H 2.672284 14.623230 11.575196 11.020768 13.142558 40 H 2.674148 13.303324 11.360262 10.304011 11.101889 41 H 4.593631 10.882836 8.935052 7.895924 8.978547 42 H 10.884174 4.586840 3.829284 4.541557 6.136277 43 H 10.692098 5.131896 2.758262 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061977 8.473788 10.384887 8.879234 43 H 3.314898 6.033933 7.672063 9.782429 9.039678 41 42 43 41 H 0.000000 42 H 6.513149 0.000000 43 H 6.669727 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470616538 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000017 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 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 0.000000174 0.000000067 0.000000233 2 9 -0.000001526 -0.000000431 0.000000712 3 9 -0.000000549 -0.000000199 -0.000000452 4 8 -0.000000541 -0.000000182 -0.000000020 5 1 -0.000000583 -0.000000161 0.000000266 6 7 -0.000001510 -0.000000524 -0.000000704 7 7 -0.000001215 -0.000000425 -0.000000841 8 7 -0.000000977 -0.000000376 -0.000000681 9 7 0.000000520 0.000000103 0.000000079 10 7 0.000002575 0.000000822 0.000000478 11 6 -0.000001541 -0.000000522 -0.000000827 12 6 -0.000001136 -0.000000395 -0.000000629 13 6 -0.000000603 -0.000000225 -0.000000601 14 6 -0.000000525 -0.000000130 -0.000000157 15 6 -0.000000722 -0.000000313 0.000000050 16 6 -0.000001043 -0.000000294 0.000000274 17 6 -0.000001306 -0.000000395 0.000000431 18 6 -0.000001303 -0.000000488 0.000000267 19 6 -0.000000997 -0.000000059 0.000000037 20 6 -0.000000721 -0.000000316 -0.000000088 21 6 -0.000000133 -0.000000078 -0.000000110 22 6 0.000000191 0.000000106 0.000000028 23 6 0.000000641 0.000000240 0.000000256 24 6 0.000000765 0.000000291 0.000000199 25 6 0.000001176 0.000000376 0.000000264 26 6 0.000001460 0.000000493 0.000000360 27 6 0.000001825 0.000000532 0.000000450 28 6 0.000001906 0.000000596 0.000000337 29 6 0.000001610 0.000000557 0.000000202 30 6 0.000001254 0.000000358 0.000000177 31 6 0.000002217 0.000000789 0.000000591 32 1 -0.000001795 -0.000000622 -0.000000922 33 1 -0.000001007 -0.000000345 -0.000000520 34 1 -0.000001069 -0.000000310 0.000000391 35 1 -0.000001440 -0.000000399 0.000000473 36 1 -0.000000063 -0.000000051 -0.000000236 37 1 0.000000805 0.000000294 0.000000403 38 1 0.000001395 0.000000467 0.000000470 39 1 0.000002026 0.000000666 0.000000591 40 1 0.000001665 0.000000545 0.000000207 41 1 0.000001021 0.000000327 0.000000099 42 1 -0.000000517 -0.000000216 -0.000000794 43 1 -0.000000403 -0.000000176 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000025 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 23 24 25 69 Trust test= 0.00D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00258 0.00349 0.00517 0.00672 Eigenvalues --- 0.01147 0.01493 0.01548 0.01706 0.01798 Eigenvalues --- 0.01824 0.01841 0.01934 0.02068 0.02076 Eigenvalues --- 0.02087 0.02132 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02218 0.02273 Eigenvalues --- 0.02381 0.02422 0.02471 0.02485 0.02511 Eigenvalues --- 0.02533 0.03927 0.04811 0.05010 0.05507 Eigenvalues --- 0.05922 0.06338 0.06714 0.07107 0.07418 Eigenvalues --- 0.07769 0.08493 0.09339 0.11298 0.12735 Eigenvalues --- 0.14950 0.15649 0.15809 0.15918 0.15975 Eigenvalues --- 0.15996 0.16005 0.16010 0.16048 0.16097 Eigenvalues --- 0.16210 0.16294 0.18904 0.21483 0.22063 Eigenvalues --- 0.22702 0.23008 0.23201 0.23663 0.23818 Eigenvalues --- 0.23867 0.24064 0.24241 0.24737 0.25004 Eigenvalues --- 0.25135 0.25240 0.25843 0.26036 0.26307 Eigenvalues --- 0.27668 0.28539 0.32124 0.33450 0.34311 Eigenvalues --- 0.34503 0.34773 0.34983 0.35243 0.35341 Eigenvalues --- 0.35367 0.35384 0.35450 0.35542 0.35827 Eigenvalues --- 0.35893 0.36002 0.36422 0.36818 0.40152 Eigenvalues --- 0.40821 0.40896 0.41248 0.42012 0.42540 Eigenvalues --- 0.43231 0.44076 0.44738 0.45681 0.45925 Eigenvalues --- 0.46668 0.46791 0.46948 0.47678 0.48754 Eigenvalues --- 0.49596 0.50877 0.51848 0.52449 0.52620 Eigenvalues --- 0.53738 0.53955 0.54481 0.55776 0.57345 Eigenvalues --- 0.59992 0.66048 1.26723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.01434984D-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= 6.54585124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005869 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 -0.00000 -0.00000 1.93522 A26 1.84590 -0.00000 0.00000 0.00001 0.00001 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07058 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00001 -0.00001 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D5 -2.86445 0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 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0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04479 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00001 -0.00001 -0.92519 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04181 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17966 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94695 0.00000 0.00000 0.00002 0.00002 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00002 0.00002 2.23853 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89598 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08273 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D79 -3.09284 0.00000 0.00000 0.00008 0.00008 -3.09276 D80 0.04956 0.00000 0.00000 0.00008 0.00008 0.04964 D81 0.05903 0.00000 0.00000 0.00008 0.00008 0.05911 D82 -3.08175 0.00000 0.00000 0.00008 0.00008 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.027084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.357234 7.722659 2 9 0 -0.350019 7.417890 1.469921 3 9 0 2.952524 10.149524 4.814070 4 8 0 2.729951 5.925618 5.047764 5 1 0 1.785327 5.732445 4.980153 6 7 0 5.158027 6.088365 1.631739 7 7 0 4.905995 8.150167 2.525452 8 7 0 4.745911 7.199236 3.470952 9 7 0 1.882784 7.727779 8.746259 10 7 0 -0.105397 9.146802 15.942445 11 6 0 5.151569 7.433756 1.444406 12 6 0 4.894503 5.980103 2.920751 13 6 0 4.414262 7.548979 4.828302 14 6 0 2.914456 7.317074 5.135125 15 6 0 2.014343 8.094523 4.123210 16 6 0 1.193770 7.391109 3.236226 17 6 0 0.433778 8.105533 2.322802 18 6 0 0.417071 9.501067 2.306688 19 6 0 1.256542 10.198860 3.160265 20 6 0 2.045259 9.486315 4.024091 21 6 0 2.562786 7.842217 6.470920 22 6 0 2.206183 7.121753 7.593394 23 6 0 1.769277 5.504720 9.340524 24 6 0 1.643056 6.851373 9.725533 25 6 0 1.270659 7.321038 11.068375 26 6 0 1.069966 6.427783 12.128689 27 6 0 0.715983 6.893174 13.384895 28 6 0 0.558417 8.268910 13.596057 29 6 0 0.758812 9.171514 12.542642 30 6 0 1.112044 8.695775 11.291327 31 6 0 0.192384 8.753047 14.890475 32 1 0 5.339403 7.900512 0.486743 33 1 0 4.803754 5.067501 3.491717 34 1 0 1.168456 6.308362 3.198732 35 1 0 -0.298907 9.996217 1.650122 36 1 0 2.576824 8.920263 6.596038 37 1 0 1.618828 4.621671 9.947165 38 1 0 1.191445 5.359527 11.987093 39 1 0 0.562334 6.197524 14.202330 40 1 0 0.636440 10.236009 12.709946 41 1 0 1.268446 9.385513 10.469670 42 1 0 4.668202 8.597162 4.970411 43 1 0 4.998962 6.932053 5.514918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060356 0.000000 3 F 5.656089 5.436170 0.000000 4 O 2.785381 4.951167 4.236217 0.000000 5 H 2.799029 4.440963 4.571709 0.966541 0.000000 6 N 6.810308 5.668545 5.611104 4.194194 4.765885 7 N 6.490813 5.410736 3.612651 4.005726 4.648603 8 N 5.286648 5.479091 3.704646 2.858764 3.632385 9 N 2.601584 7.617515 4.740391 4.200517 4.263146 10 N 9.340411 14.577480 11.584345 11.709368 11.636345 11 C 7.241318 5.501670 4.854465 4.595966 5.169870 12 C 5.541071 5.628247 4.973933 3.035200 3.737573 13 C 4.252222 5.830462 2.983239 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525867 3.617732 2.362308 2.463949 2.523136 16 C 5.027764 2.346025 3.632032 2.790911 2.478384 17 C 6.311356 1.347070 4.090036 4.177302 3.810478 18 C 7.048761 2.372390 3.624360 5.064262 4.818927 19 C 6.719226 3.629337 2.369359 4.898385 4.851852 20 C 5.545525 4.066882 1.373696 3.767662 3.882417 21 C 2.805918 5.802971 2.867178 2.393046 2.697771 22 C 1.769257 6.642197 4.177208 2.860997 2.989369 23 C 1.680854 8.372457 6.592652 4.419031 4.366343 24 C 2.560235 8.511664 6.059289 4.890797 4.877590 25 C 3.989375 9.734798 7.067201 6.350156 6.313078 26 C 4.673059 10.798426 8.420156 7.290214 7.217812 27 C 6.051783 11.974067 9.437424 8.631337 8.551636 28 C 6.758062 12.189859 9.294717 9.125782 9.064920 29 C 6.313453 11.265427 8.093189 8.402049 8.370912 30 C 5.006614 10.011525 6.888803 7.019507 7.004681 31 C 8.181810 13.497708 10.540515 10.550477 10.482175 32 H 8.287273 5.793884 5.429641 5.613587 6.125578 33 H 4.976071 6.014430 5.568000 2.730990 3.430524 34 H 4.736650 2.554527 4.532851 2.450240 1.971210 35 H 8.040109 2.585122 4.539370 6.106368 5.797663 36 H 3.755796 6.091027 2.197189 3.374685 3.660566 37 H 2.414110 9.141054 7.660585 5.190280 5.092421 38 H 4.382212 10.826998 8.803280 7.130340 7.041945 39 H 6.736179 12.823257 10.462827 9.411620 9.314536 40 H 7.149968 11.629835 8.229009 9.037218 9.019520 41 H 4.964070 9.353419 5.950264 6.595751 6.614142 42 H 4.915397 6.231104 2.319013 3.301507 4.064194 43 H 3.896802 6.723811 3.877011 2.525778 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001955 6.929405 6.025422 0.000000 10 N 15.551655 14.356985 13.522808 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005527 15.516551 12 C 1.320120 2.205804 1.345766 6.786853 14.303549 13 C 3.592297 2.430298 1.440386 4.668054 12.103905 14 C 4.337862 3.386837 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947616 4.639439 12.053833 16 C 4.470667 3.855124 3.565055 5.563142 12.892567 17 C 5.183152 4.477028 4.553472 6.595689 13.670026 18 C 5.880371 4.692891 5.039126 6.838197 13.650361 19 C 5.869766 4.233041 4.611938 6.140175 12.897512 20 C 5.192181 3.494999 3.581929 5.041598 12.115599 21 C 5.764456 4.599150 3.765537 2.377533 9.926274 22 C 6.732207 5.833580 4.842598 1.341995 8.896677 23 C 8.440950 7.955035 6.795852 2.303915 7.769461 24 C 8.857015 8.010918 6.990601 1.335865 6.853909 25 C 10.280136 9.321193 8.355420 2.435643 5.383633 26 C 11.270022 10.483505 9.437379 3.713690 4.829004 27 C 12.590319 11.707422 10.706085 4.855402 3.506361 28 C 13.002158 11.894277 11.008954 5.056413 2.591694 29 C 12.161690 10.889737 10.103583 4.214286 3.508009 30 C 10.792415 9.567252 8.752308 2.829917 4.828922 31 C 14.406673 13.246712 12.391709 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955314 16.434044 33 H 2.151091 3.232174 2.132621 6.574142 13.991464 34 H 4.291916 4.220752 3.696748 5.770621 13.117990 35 H 6.711913 5.591521 6.048861 7.762780 14.318850 36 H 6.271086 4.752657 4.175289 2.554831 9.726302 37 H 9.155513 8.850851 7.639622 3.340622 7.706695 38 H 11.112981 10.540788 9.409751 4.073030 5.627616 39 H 13.384770 12.610697 11.561497 5.818418 3.488854 40 H 12.663901 11.238494 10.557877 4.853392 3.490808 41 H 10.203384 8.824309 8.115086 2.468935 5.647627 42 H 4.204845 2.496832 2.051490 4.771940 11.978100 43 H 3.976958 3.229451 2.076829 4.559090 11.819175 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560153 1.561603 0.000000 16 C 4.344722 3.973147 3.595998 2.563603 1.398168 17 C 4.845659 4.977255 4.736194 3.832048 2.395783 18 C 5.237631 5.729019 5.113387 4.359681 2.798106 19 C 5.075550 5.575845 4.446956 3.866968 2.435109 20 C 4.529562 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637680 2.492417 1.477767 2.424085 22 C 6.825152 5.510357 3.564248 2.565714 3.609053 23 C 8.803963 7.155873 5.615610 4.720322 5.829880 24 C 9.012542 7.591844 5.670018 4.785936 5.750592 25 C 10.377617 9.017435 6.990901 6.156747 7.027564 26 C 11.481523 9.980663 8.107838 7.287175 8.231498 27 C 12.749193 11.304514 9.344657 8.548197 9.429092 28 C 13.017571 11.747445 9.605174 8.834268 9.585665 29 C 12.061798 10.948509 8.689417 7.934548 8.580390 30 C 10.717850 9.578540 7.347821 6.561123 7.249659 31 C 14.392040 13.155738 10.978222 10.229299 10.940164 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164428 34 H 4.495481 3.750794 3.837953 2.795646 2.181870 35 H 6.026293 6.686941 6.189004 5.445068 3.883778 36 H 5.947968 5.246324 2.895080 2.195103 2.667041 37 H 9.627304 7.870571 6.525820 5.665649 6.792318 38 H 11.451343 9.813069 8.150370 7.331455 8.366482 39 H 13.614477 12.086729 10.224293 9.433986 10.358359 40 H 12.455979 11.492267 9.143980 8.431338 8.956373 41 H 10.017155 9.040536 6.715209 5.953584 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830788 43 H 4.104152 2.765290 1.092663 2.153519 3.492296 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541320 4.669999 4.969578 4.268545 2.992969 22 C 4.481344 5.646980 6.067233 5.479328 4.284504 23 C 6.414992 7.602381 8.202079 7.777753 6.647836 24 C 6.527196 7.604978 7.972652 7.379553 6.293737 25 C 7.832839 8.820478 9.069084 8.415477 7.410152 26 C 8.945346 9.968700 10.312277 9.730799 8.717242 27 C 10.172104 11.131907 11.384952 10.759313 9.803877 28 C 10.416348 11.275128 11.357291 10.635687 9.762956 29 C 9.485168 10.280422 10.246958 9.451570 8.620890 30 C 8.160483 9.013482 9.047388 8.270085 7.369434 31 C 11.776212 12.586657 12.608002 11.866787 11.047585 32 H 5.000542 5.241975 5.486650 5.394431 5.087140 33 H 4.300746 5.449100 6.348527 6.246873 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849430 4.837395 3.896471 2.686612 37 H 7.272356 8.465964 9.144923 8.791945 7.676549 38 H 8.983597 10.075373 10.557569 10.066592 9.009372 39 H 11.048928 12.032465 12.346692 11.765195 10.798693 40 H 9.907343 10.605318 10.431493 9.569865 8.831245 41 H 7.503728 8.288937 8.208073 7.354527 6.493002 42 H 4.066158 5.018155 5.097507 4.181087 2.926763 43 H 4.458997 5.692764 6.155184 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785257 2.420360 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555992 1.470540 0.000000 26 C 6.019924 4.726677 3.019096 2.506595 1.400874 27 C 7.219031 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472029 5.549005 4.971918 3.755135 2.420684 30 C 5.105834 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621191 5.691875 4.221585 32 H 6.597225 7.805641 9.842512 10.005944 11.351713 33 H 4.647218 5.271725 6.603616 7.213368 8.658344 34 H 3.873510 4.588195 6.223218 6.566525 7.935190 35 H 6.005756 7.061197 9.142933 8.881078 9.915826 36 H 1.085373 2.089673 4.455364 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943623 38 H 6.202620 4.841459 2.712803 2.746673 2.167451 39 H 8.153621 6.872734 5.057060 4.651579 3.403775 40 H 6.954603 6.192075 5.917890 4.623392 3.405004 41 H 4.477396 3.778481 4.072635 2.667571 2.149537 42 H 2.693371 3.888241 6.088091 5.900041 7.096264 43 H 2.770792 3.486497 5.206093 5.384969 6.700181 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487270 13.738743 13.958784 12.959242 11.629361 33 H 9.507303 10.859001 11.417950 10.729572 9.360930 34 H 8.931298 10.212965 10.598126 9.781314 8.437596 35 H 11.153829 12.180467 12.100577 10.974785 9.830299 36 H 6.252464 7.325326 7.314267 6.223375 4.923588 37 H 2.884847 4.218156 5.266996 5.308220 4.319946 38 H 1.084425 2.128846 3.384376 3.876474 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300268 9.451304 9.560328 8.541189 7.253273 43 H 7.709297 8.960019 9.317212 8.507817 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836653 4.164461 0.000000 34 H 11.984409 5.223660 3.852398 0.000000 35 H 13.307659 6.126661 7.329452 4.260472 0.000000 36 H 8.631987 6.781977 5.425846 4.510789 5.821477 37 H 6.598434 10.681435 7.212165 6.970589 10.069974 38 H 4.576431 12.486802 9.236096 8.839464 11.426856 39 H 2.672284 14.623197 11.575138 11.020837 13.142669 40 H 2.674148 13.303349 11.360270 10.304012 11.101896 41 H 4.593631 10.882865 8.935068 7.895910 8.978529 42 H 10.884160 4.586841 3.829284 4.541550 6.136273 43 H 10.692066 5.131896 2.758261 4.519566 7.238312 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607692 2.210972 0.000000 39 H 8.326294 4.658962 2.450570 0.000000 40 H 6.547989 6.333944 4.960910 4.306049 0.000000 41 H 4.115013 4.805203 4.303146 4.959297 2.478228 42 H 2.668506 7.061961 8.473722 10.384833 8.879265 43 H 3.314898 6.033902 7.671967 9.782348 9.039699 41 42 43 41 H 0.000000 42 H 6.513193 0.000000 43 H 6.669766 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167496 0.0585084 0.0553870 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 2805.6466046443 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000082 0.000047 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2527 1420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0070 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 0.000000217 0.000000065 0.000000135 2 9 -0.000001527 -0.000000415 0.000000733 3 9 -0.000000551 -0.000000211 -0.000000450 4 8 -0.000000543 -0.000000130 -0.000000020 5 1 -0.000000608 -0.000000176 0.000000272 6 7 -0.000001511 -0.000000479 -0.000000736 7 7 -0.000001191 -0.000000453 -0.000000780 8 7 -0.000001013 -0.000000309 -0.000000708 9 7 0.000000529 0.000000231 0.000000041 10 7 0.000002565 0.000000826 0.000000483 11 6 -0.000001559 -0.000000570 -0.000000835 12 6 -0.000001134 -0.000000387 -0.000000599 13 6 -0.000000585 -0.000000241 -0.000000672 14 6 -0.000000418 -0.000000243 -0.000000232 15 6 -0.000000833 -0.000000173 -0.000000031 16 6 -0.000001027 -0.000000321 0.000000309 17 6 -0.000001240 -0.000000330 0.000000457 18 6 -0.000001198 -0.000000258 0.000000400 19 6 -0.000001051 -0.000000558 -0.000000032 20 6 -0.000000793 -0.000000177 -0.000000153 21 6 -0.000000102 0.000000038 -0.000000235 22 6 0.000000119 -0.000000025 0.000000104 23 6 0.000000668 0.000000194 0.000000307 24 6 0.000000819 0.000000215 0.000000241 25 6 0.000001130 0.000000400 0.000000264 26 6 0.000001419 0.000000478 0.000000473 27 6 0.000001779 0.000000611 0.000000467 28 6 0.000001888 0.000000605 0.000000405 29 6 0.000001633 0.000000492 0.000000279 30 6 0.000001246 0.000000436 0.000000213 31 6 0.000002276 0.000000722 0.000000429 32 1 -0.000001801 -0.000000618 -0.000000914 33 1 -0.000001008 -0.000000366 -0.000000522 34 1 -0.000001068 -0.000000303 0.000000381 35 1 -0.000001418 -0.000000423 0.000000503 36 1 -0.000000058 -0.000000001 -0.000000218 37 1 0.000000776 0.000000248 0.000000406 38 1 0.000001350 0.000000462 0.000000489 39 1 0.000002011 0.000000671 0.000000559 40 1 0.000001691 0.000000537 0.000000198 41 1 0.000001049 0.000000331 0.000000099 42 1 -0.000000538 -0.000000213 -0.000000783 43 1 -0.000000393 -0.000000181 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 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 23 24 25 70 DE= -2.32D-11 DEPred=-1.03D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00273 0.00322 0.00514 0.00661 Eigenvalues --- 0.01143 0.01483 0.01546 0.01706 0.01796 Eigenvalues --- 0.01806 0.01842 0.01929 0.02069 0.02076 Eigenvalues --- 0.02089 0.02134 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02210 0.02218 0.02277 Eigenvalues --- 0.02382 0.02423 0.02480 0.02482 0.02510 Eigenvalues --- 0.02533 0.03913 0.04801 0.05014 0.05506 Eigenvalues --- 0.05893 0.06338 0.06707 0.07112 0.07410 Eigenvalues --- 0.07755 0.08493 0.09306 0.11276 0.12746 Eigenvalues --- 0.14998 0.15615 0.15791 0.15919 0.15964 Eigenvalues --- 0.15995 0.16005 0.16010 0.16049 0.16095 Eigenvalues --- 0.16208 0.16257 0.18818 0.21434 0.22064 Eigenvalues --- 0.22698 0.23011 0.23214 0.23640 0.23777 Eigenvalues --- 0.23860 0.24066 0.24214 0.24713 0.25002 Eigenvalues --- 0.25130 0.25239 0.25841 0.26073 0.26280 Eigenvalues --- 0.27665 0.28547 0.32103 0.33509 0.34282 Eigenvalues --- 0.34511 0.34708 0.34984 0.35236 0.35341 Eigenvalues --- 0.35368 0.35385 0.35450 0.35541 0.35822 Eigenvalues --- 0.35887 0.36015 0.36254 0.36753 0.40104 Eigenvalues --- 0.40782 0.40919 0.41243 0.42018 0.42542 Eigenvalues --- 0.43229 0.44051 0.44732 0.45679 0.45879 Eigenvalues --- 0.46671 0.46792 0.46950 0.47700 0.48705 Eigenvalues --- 0.49588 0.50885 0.51834 0.52448 0.52572 Eigenvalues --- 0.53647 0.53950 0.54490 0.55773 0.57365 Eigenvalues --- 0.59987 0.66148 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.35904798D-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: 0.35862 0.64138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003879 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 3.34341 0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 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0.00000 2.10977 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A64 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D4 3.13748 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0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00001 2.00508 D42 -1.08077 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17966 0.00000 0.00001 0.00000 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00000 0.00001 1.01770 D45 0.10056 -0.00000 -0.00001 -0.00000 -0.00001 0.10055 D46 -3.03395 0.00000 -0.00000 -0.00000 -0.00001 -3.03396 D47 -1.94694 -0.00000 -0.00001 -0.00000 -0.00001 -1.94695 D48 1.20174 -0.00000 -0.00001 -0.00000 -0.00001 1.20173 D49 2.23853 -0.00000 -0.00001 -0.00000 -0.00001 2.23852 D50 -0.89598 -0.00000 -0.00001 -0.00000 -0.00001 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05278 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 0.00000 0.07033 D59 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08273 -0.00000 0.00001 0.00000 0.00001 0.08274 D72 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 -0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13502 D77 -3.13209 0.00000 -0.00001 0.00000 -0.00001 -3.13210 D78 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09276 -0.00000 -0.00005 0.00000 -0.00005 -3.09281 D80 0.04964 -0.00000 -0.00005 0.00000 -0.00005 0.04959 D81 0.05911 -0.00000 -0.00005 0.00000 -0.00005 0.05906 D82 -3.08167 -0.00000 -0.00005 0.00000 -0.00005 -3.08172 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00001 -0.00000 -0.00001 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.851986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357231 7.722664 2 9 0 -0.350044 7.417866 1.469961 3 9 0 2.952526 10.149520 4.814066 4 8 0 2.729979 5.925614 5.047767 5 1 0 1.785356 5.732433 4.980160 6 7 0 5.158024 6.088384 1.631720 7 7 0 4.905986 8.150183 2.525439 8 7 0 4.745916 7.199249 3.470938 9 7 0 1.882799 7.727776 8.746260 10 7 0 -0.105426 9.146814 15.942429 11 6 0 5.151555 7.433776 1.444389 12 6 0 4.894512 5.980118 2.920733 13 6 0 4.414276 7.548986 4.828292 14 6 0 2.914475 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123220 16 6 0 1.193766 7.391095 3.236247 17 6 0 0.433760 8.105513 2.322831 18 6 0 0.417046 9.501048 2.306716 19 6 0 1.256523 10.198845 3.160281 20 6 0 2.045255 9.486306 4.024099 21 6 0 2.562808 7.842213 6.470923 22 6 0 2.206204 7.121750 7.593397 23 6 0 1.769294 5.504718 9.340527 24 6 0 1.643066 6.851371 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069901 6.427781 12.128672 27 6 0 0.715911 6.893175 13.384875 28 6 0 0.558402 8.268917 13.596048 29 6 0 0.758862 9.171522 12.542647 30 6 0 1.112101 8.695780 11.291335 31 6 0 0.192361 8.753056 14.890462 32 1 0 5.339379 7.900535 0.486726 33 1 0 4.803773 5.067514 3.491699 34 1 0 1.168457 6.308347 3.198755 35 1 0 -0.298944 9.996193 1.650159 36 1 0 2.576844 8.920260 6.596040 37 1 0 1.618848 4.621667 9.947168 38 1 0 1.191330 5.359521 11.987068 39 1 0 0.562209 6.197524 14.202299 40 1 0 0.636536 10.236021 12.709959 41 1 0 1.268555 9.385520 10.469689 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998986 6.932064 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236216 0.000000 5 H 2.799026 4.440958 4.571710 0.966541 0.000000 6 N 6.810320 5.668554 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612640 4.005728 4.648602 8 N 5.286659 5.479098 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740391 4.200517 4.263144 10 N 9.340413 14.577429 11.584341 11.709369 11.636340 11 C 7.241328 5.501682 4.854454 4.595968 5.169868 12 C 5.541084 5.628253 4.973925 3.035201 3.737571 13 C 4.252232 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898386 4.851851 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697773 22 C 1.769256 6.642181 4.177209 2.860999 2.989368 23 C 1.680854 8.372427 6.592654 4.419033 4.366339 24 C 2.560235 8.511633 6.059290 4.890798 4.877586 25 C 3.989375 9.734760 7.067201 6.350157 6.313074 26 C 4.673061 10.798363 8.420159 7.290216 7.217799 27 C 6.051785 11.974002 9.437425 8.631339 8.551624 28 C 6.758063 12.189814 9.294714 9.125783 9.064916 29 C 6.313454 11.265405 8.093183 8.402050 8.370916 30 C 5.006614 10.011510 6.888798 7.019508 7.004686 31 C 8.181812 13.497659 10.540512 10.550478 10.482170 32 H 8.287282 5.793898 5.429629 5.613589 6.125576 33 H 4.976087 6.014433 5.567994 2.730990 3.430521 34 H 4.736637 2.554526 4.532851 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141023 7.660587 5.190281 5.092415 38 H 4.382214 10.826919 8.803287 7.130344 7.041924 39 H 6.736181 12.823178 10.462830 9.411621 9.314519 40 H 7.149969 11.629828 8.228999 9.037218 9.019528 41 H 4.964070 9.353428 5.950254 6.595752 6.614155 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639428 12.053816 16 C 4.470672 3.855132 3.565061 5.563125 12.892537 17 C 5.183157 4.477036 4.553477 6.595667 13.669984 18 C 5.880371 4.692895 5.039128 6.838176 13.650317 19 C 5.869762 4.233040 4.611936 6.140160 12.897480 20 C 5.192176 3.494995 3.581926 5.041589 12.115580 21 C 5.764456 4.599149 3.765537 2.377533 9.926273 22 C 6.732212 5.833583 4.842604 1.341995 8.896677 23 C 8.440964 7.955045 6.795865 2.303915 7.769463 24 C 8.857026 8.010925 6.990612 1.335865 6.853910 25 C 10.280148 9.321200 8.355431 2.435642 5.383634 26 C 11.270047 10.483525 9.437404 3.713691 4.829004 27 C 12.590342 11.707440 10.706109 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889730 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752304 2.829915 4.828922 31 C 14.406684 13.246717 12.391719 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291926 4.220763 3.696757 5.770604 13.117961 35 H 6.711915 5.591526 6.048863 7.762755 14.318795 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639635 3.340622 7.706701 38 H 11.113017 10.540820 9.409790 4.073033 5.627615 39 H 13.384801 12.610723 11.561529 5.818419 3.488854 40 H 12.663891 11.238477 10.557864 4.853389 3.490808 41 H 10.203371 8.824288 8.115068 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771947 11.978111 43 H 3.976958 3.229451 2.076829 4.559106 11.819199 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845666 4.977258 4.736197 3.832048 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075547 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803973 7.155889 5.615623 4.720323 5.829870 24 C 9.012549 7.591857 5.670030 4.785937 5.750580 25 C 10.377625 9.017449 6.990913 6.156747 7.027550 26 C 11.481543 9.980691 8.107866 7.287178 8.231478 27 C 12.749211 11.304541 9.344683 8.548199 9.429072 28 C 13.017578 11.747459 9.605186 8.834267 9.585648 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155753 10.978234 10.229298 10.940147 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495494 3.750802 3.837958 2.795647 2.181871 35 H 6.026298 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627316 7.870587 6.525833 5.665650 6.792308 38 H 11.451375 9.813110 8.150412 7.331462 8.366460 39 H 13.614503 12.086763 10.224328 9.433989 10.358335 40 H 12.455964 11.492259 9.143968 8.431332 8.956366 41 H 10.017137 9.040523 6.715190 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541315 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202056 7.777738 6.647827 24 C 6.527175 7.604952 7.972627 7.379535 6.293727 25 C 7.832815 8.820447 9.069053 8.415454 7.410139 26 C 8.945308 9.968649 10.312226 9.730765 8.717224 27 C 10.172065 11.131854 11.384899 10.759276 9.803856 28 C 10.416320 11.275090 11.357251 10.635658 9.762939 29 C 9.485153 10.280403 10.246936 9.451552 8.620878 30 C 8.160472 9.013469 9.047372 8.270072 7.369425 31 C 11.776183 12.586617 12.607960 11.866756 11.047566 32 H 5.000551 5.241984 5.486654 5.394427 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686610 37 H 7.272336 8.465939 9.144899 8.791929 7.676540 38 H 8.983550 10.075309 10.557508 10.066552 9.009352 39 H 11.048881 12.032401 12.346629 11.765152 10.798670 40 H 9.907337 10.605310 10.431483 9.569854 8.831236 41 H 7.503732 8.288943 8.208078 7.354528 6.492999 42 H 4.066162 5.018159 5.097510 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005950 11.351719 33 H 4.647220 5.271734 6.603636 7.213384 8.658362 34 H 3.873505 4.588183 6.223198 6.566504 7.935166 35 H 6.005749 7.061181 9.142906 8.881047 9.915788 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888246 6.088103 5.900052 7.096275 43 H 2.770796 3.486510 5.206115 5.384991 6.700204 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487288 13.738758 13.958788 12.959235 11.629354 33 H 9.507336 10.859033 11.417969 10.729578 9.360934 34 H 8.931260 10.212926 10.598099 9.781301 8.437587 35 H 11.153768 12.180403 12.100529 10.974759 9.830280 36 H 6.252467 7.325327 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300298 9.451331 9.560339 8.541183 7.253265 43 H 7.709342 8.960062 9.317236 8.507821 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836672 4.164461 0.000000 34 H 11.984381 5.223672 3.852403 0.000000 35 H 13.307607 6.126666 7.329452 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598439 10.681446 7.212185 6.970568 10.069946 38 H 4.576431 12.486830 9.236142 8.839415 11.426782 39 H 2.672284 14.623219 11.575178 11.020790 13.142591 40 H 2.674149 13.303333 11.360267 10.304008 11.101884 41 H 4.593631 10.882846 8.935059 7.895916 8.978534 42 H 10.884170 4.586840 3.829284 4.541555 6.136277 43 H 10.692090 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115002 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061973 8.473766 10.384870 8.879246 43 H 3.314899 6.033924 7.672031 9.782403 9.039688 41 42 43 41 H 0.000000 42 H 6.513166 0.000000 43 H 6.669743 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167490 0.0585085 0.0553871 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 2805.6469417003 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000053 -0.000030 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2010 726. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 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 0.000000191 0.000000070 0.000000158 2 9 -0.000001528 -0.000000422 0.000000729 3 9 -0.000000544 -0.000000202 -0.000000448 4 8 -0.000000550 -0.000000174 -0.000000012 5 1 -0.000000581 -0.000000163 0.000000270 6 7 -0.000001507 -0.000000520 -0.000000718 7 7 -0.000001227 -0.000000450 -0.000000805 8 7 -0.000000969 -0.000000336 -0.000000692 9 7 0.000000523 0.000000210 0.000000046 10 7 0.000002562 0.000000835 0.000000515 11 6 -0.000001534 -0.000000530 -0.000000825 12 6 -0.000001156 -0.000000390 -0.000000619 13 6 -0.000000578 -0.000000230 -0.000000648 14 6 -0.000000493 -0.000000166 -0.000000202 15 6 -0.000000802 -0.000000207 -0.000000039 16 6 -0.000001032 -0.000000299 0.000000298 17 6 -0.000001268 -0.000000346 0.000000444 18 6 -0.000001227 -0.000000309 0.000000353 19 6 -0.000001013 -0.000000472 0.000000020 20 6 -0.000000794 -0.000000199 -0.000000151 21 6 -0.000000108 -0.000000040 -0.000000149 22 6 0.000000182 0.000000042 0.000000035 23 6 0.000000640 0.000000202 0.000000311 24 6 0.000000772 0.000000230 0.000000221 25 6 0.000001162 0.000000385 0.000000282 26 6 0.000001438 0.000000468 0.000000447 27 6 0.000001799 0.000000651 0.000000484 28 6 0.000001881 0.000000625 0.000000423 29 6 0.000001598 0.000000484 0.000000304 30 6 0.000001241 0.000000434 0.000000213 31 6 0.000002291 0.000000697 0.000000348 32 1 -0.000001797 -0.000000620 -0.000000920 33 1 -0.000001006 -0.000000352 -0.000000520 34 1 -0.000001063 -0.000000305 0.000000392 35 1 -0.000001425 -0.000000421 0.000000486 36 1 -0.000000065 -0.000000023 -0.000000229 37 1 0.000000795 0.000000260 0.000000425 38 1 0.000001386 0.000000451 0.000000462 39 1 0.000002025 0.000000669 0.000000557 40 1 0.000001680 0.000000526 0.000000189 41 1 0.000001034 0.000000329 0.000000087 42 1 -0.000000528 -0.000000215 -0.000000788 43 1 -0.000000405 -0.000000174 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000016 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 23 24 25 71 DE= -3.00D-11 DEPred=-1.85D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00264 0.00339 0.00518 0.00686 Eigenvalues --- 0.01152 0.01493 0.01548 0.01706 0.01798 Eigenvalues --- 0.01822 0.01841 0.01935 0.02068 0.02076 Eigenvalues --- 0.02088 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02188 0.02211 0.02218 0.02274 Eigenvalues --- 0.02382 0.02423 0.02478 0.02485 0.02510 Eigenvalues --- 0.02534 0.03930 0.04807 0.05013 0.05505 Eigenvalues --- 0.05920 0.06354 0.06712 0.07105 0.07415 Eigenvalues --- 0.07755 0.08493 0.09327 0.11289 0.12734 Eigenvalues --- 0.14961 0.15638 0.15806 0.15920 0.15972 Eigenvalues --- 0.15996 0.16005 0.16010 0.16049 0.16097 Eigenvalues --- 0.16211 0.16287 0.18904 0.21470 0.22063 Eigenvalues --- 0.22701 0.23003 0.23201 0.23660 0.23810 Eigenvalues --- 0.23869 0.24072 0.24231 0.24732 0.25004 Eigenvalues --- 0.25134 0.25243 0.25843 0.26077 0.26296 Eigenvalues --- 0.27671 0.28548 0.32104 0.33475 0.34306 Eigenvalues --- 0.34499 0.34743 0.34984 0.35238 0.35342 Eigenvalues --- 0.35367 0.35382 0.35450 0.35543 0.35831 Eigenvalues --- 0.35889 0.36016 0.36378 0.36808 0.40133 Eigenvalues --- 0.40841 0.40890 0.41240 0.42011 0.42544 Eigenvalues --- 0.43236 0.44072 0.44760 0.45682 0.45916 Eigenvalues --- 0.46670 0.46793 0.46963 0.47708 0.48732 Eigenvalues --- 0.49599 0.50937 0.51865 0.52447 0.52582 Eigenvalues --- 0.53705 0.53942 0.54482 0.55775 0.57359 Eigenvalues --- 0.59985 0.66074 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.59733095D-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: 0.93106 0.06894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000262 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 -0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 -0.00000 0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 -0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 -0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 -0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 -0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 -0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 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2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 -0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 0.00000 0.00000 0.00168 D4 3.13749 0.00000 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-0.00000 -3.12764 D41 2.00508 0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 -0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94695 0.00000 0.00000 -0.00000 0.00000 -1.94695 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20173 D49 2.23852 0.00000 0.00000 -0.00000 0.00000 2.23852 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 -0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 -0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 -0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 -0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 0.00000 -0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 -0.00000 0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 -0.00000 0.00000 -0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 0.00000 -0.00000 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 -0.00000 0.00000 0.00316 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 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-0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.022734D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357230 7.722664 2 9 0 -0.350043 7.417867 1.469959 3 9 0 2.952526 10.149520 4.814066 4 8 0 2.729977 5.925614 5.047767 5 1 0 1.785354 5.732434 4.980160 6 7 0 5.158024 6.088384 1.631720 7 7 0 4.905987 8.150182 2.525440 8 7 0 4.745916 7.199248 3.470939 9 7 0 1.882798 7.727775 8.746260 10 7 0 -0.105425 9.146814 15.942430 11 6 0 5.151556 7.433775 1.444390 12 6 0 4.894511 5.980117 2.920733 13 6 0 4.414275 7.548986 4.828293 14 6 0 2.914474 7.317070 5.135127 15 6 0 2.014347 8.094515 4.123220 16 6 0 1.193766 7.391096 3.236246 17 6 0 0.433762 8.105515 2.322830 18 6 0 0.417048 9.501049 2.306714 19 6 0 1.256525 10.198846 3.160280 20 6 0 2.045256 9.486307 4.024099 21 6 0 2.562807 7.842213 6.470923 22 6 0 2.206203 7.121749 7.593397 23 6 0 1.769293 5.504718 9.340527 24 6 0 1.643066 6.851370 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069906 6.427782 12.128674 27 6 0 0.715915 6.893175 13.384876 28 6 0 0.558403 8.268916 13.596049 29 6 0 0.758859 9.171521 12.542646 30 6 0 1.112097 8.695780 11.291334 31 6 0 0.192362 8.753056 14.890463 32 1 0 5.339381 7.900534 0.486727 33 1 0 4.803771 5.067513 3.491699 34 1 0 1.168456 6.308348 3.198754 35 1 0 -0.298941 9.996195 1.650156 36 1 0 2.576843 8.920260 6.596040 37 1 0 1.618846 4.621667 9.947168 38 1 0 1.191338 5.359521 11.987071 39 1 0 0.562218 6.197525 14.202302 40 1 0 0.636529 10.236020 12.709958 41 1 0 1.268547 9.385519 10.469687 42 1 0 4.668211 8.597170 4.970401 43 1 0 4.998985 6.932062 5.514903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060339 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810320 5.668553 5.611094 4.194196 4.765884 7 N 6.490821 5.410746 3.612640 4.005728 4.648602 8 N 5.286659 5.479098 3.704638 2.858765 3.632384 9 N 2.601584 7.617492 4.740392 4.200517 4.263143 10 N 9.340413 14.577432 11.584342 11.709369 11.636340 11 C 7.241328 5.501681 4.854454 4.595968 5.169869 12 C 5.541084 5.628251 4.973925 3.035201 3.737571 13 C 4.252232 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525861 3.617732 2.362308 2.463949 2.523135 16 C 5.027752 2.346025 3.632033 2.790912 2.478380 17 C 6.311342 1.347070 4.090036 4.177303 3.810474 18 C 7.048748 2.372390 3.624359 5.064262 4.818924 19 C 6.719218 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642182 4.177209 2.860999 2.989368 23 C 1.680854 8.372430 6.592654 4.419034 4.366339 24 C 2.560235 8.511635 6.059290 4.890798 4.877586 25 C 3.989375 9.734762 7.067201 6.350158 6.313074 26 C 4.673061 10.798367 8.420159 7.290216 7.217799 27 C 6.051785 11.974007 9.437426 8.631339 8.551625 28 C 6.758063 12.189816 9.294715 9.125783 9.064916 29 C 6.313454 11.265406 8.093183 8.402050 8.370915 30 C 5.006614 10.011510 6.888799 7.019508 7.004685 31 C 8.181812 13.497662 10.540512 10.550478 10.482170 32 H 8.287282 5.793898 5.429629 5.613589 6.125577 33 H 4.976086 6.014432 5.567994 2.730990 3.430521 34 H 4.736638 2.554526 4.532851 2.450242 1.971205 35 H 8.040094 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197192 3.374686 3.660568 37 H 2.414109 9.141025 7.660587 5.190281 5.092416 38 H 4.382215 10.826924 8.803287 7.130344 7.041926 39 H 6.736181 12.823183 10.462830 9.411622 9.314520 40 H 7.149969 11.629828 8.229000 9.037218 9.019527 41 H 4.964070 9.353427 5.950255 6.595752 6.614154 42 H 4.915404 6.231109 2.319009 3.301507 4.064194 43 H 3.896818 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356989 13.522818 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668062 12.103916 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639429 12.053817 16 C 4.470671 3.855132 3.565060 5.563126 12.892538 17 C 5.183156 4.477036 4.553477 6.595669 13.669987 18 C 5.880370 4.692894 5.039128 6.838178 13.650319 19 C 5.869761 4.233039 4.611935 6.140161 12.897481 20 C 5.192175 3.494995 3.581925 5.041590 12.115581 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842604 1.341995 8.896677 23 C 8.440964 7.955045 6.795865 2.303915 7.769463 24 C 8.857025 8.010925 6.990612 1.335865 6.853910 25 C 10.280147 9.321200 8.355431 2.435643 5.383633 26 C 11.270046 10.483524 9.437403 3.713691 4.829004 27 C 12.590341 11.707439 10.706107 4.855403 3.506361 28 C 13.002169 11.894282 11.008964 5.056413 2.591694 29 C 12.161690 10.889730 10.103581 4.214284 3.508009 30 C 10.792413 9.567245 8.752304 2.829915 4.828921 31 C 14.406684 13.246717 12.391719 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574153 13.991483 34 H 4.291926 4.220763 3.696756 5.770605 13.117963 35 H 6.711914 5.591526 6.048863 7.762757 14.318798 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155528 8.850862 7.639635 3.340623 7.706701 38 H 11.113016 10.540818 9.409788 4.073033 5.627615 39 H 13.384800 12.610721 11.561528 5.818419 3.488854 40 H 12.663892 11.238478 10.557865 4.853389 3.490808 41 H 10.203372 8.824289 8.115069 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771947 11.978110 43 H 3.976958 3.229451 2.076829 4.559105 11.819198 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344729 3.973150 3.596001 2.563604 1.398168 17 C 4.845666 4.977257 4.736197 3.832048 2.395783 18 C 5.237632 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575840 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564255 2.565715 3.609046 23 C 8.803973 7.155889 5.615623 4.720324 5.829871 24 C 9.012549 7.591857 5.670030 4.785937 5.750581 25 C 10.377625 9.017448 6.990913 6.156747 7.027551 26 C 11.481542 9.980690 8.107864 7.287178 8.231480 27 C 12.749210 11.304540 9.344681 8.548199 9.429073 28 C 13.017577 11.747459 9.605186 8.834267 9.585649 29 C 12.061793 10.948510 8.689415 7.934545 8.580381 30 C 10.717845 9.578540 7.347818 6.561120 7.249651 31 C 14.392046 13.155752 10.978233 10.229298 10.940148 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495493 3.750801 3.837958 2.795647 2.181871 35 H 6.026297 6.686941 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627316 7.870587 6.525833 5.665650 6.792309 38 H 11.451374 9.813108 8.150409 7.331462 8.366462 39 H 13.614501 12.086762 10.224326 9.433989 10.358337 40 H 12.455965 11.492260 9.143969 8.431333 8.956366 41 H 10.017138 9.040524 6.715191 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669993 4.969573 4.268541 2.992967 22 C 4.481332 5.646966 6.067220 5.479319 4.284498 23 C 6.414975 7.602359 8.202058 7.777739 6.647828 24 C 6.527176 7.604954 7.972629 7.379537 6.293728 25 C 7.832817 8.820449 9.069055 8.415456 7.410140 26 C 8.945310 9.968653 10.312230 9.730767 8.717225 27 C 10.172067 11.131858 11.384903 10.759279 9.803858 28 C 10.416322 11.275092 11.357254 10.635660 9.762940 29 C 9.485154 10.280404 10.246938 9.451553 8.620879 30 C 8.160473 9.013469 9.047373 8.270073 7.369425 31 C 11.776184 12.586619 12.607962 11.866758 11.047567 32 H 5.000550 5.241983 5.486653 5.394426 5.087134 33 H 4.300747 5.449100 6.348525 6.246868 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272338 8.465941 9.144901 8.791930 7.676541 38 H 8.983553 10.075314 10.557513 10.066555 9.009353 39 H 11.048884 12.032405 12.346633 11.765155 10.798671 40 H 9.907337 10.605310 10.431483 9.569855 8.831236 41 H 7.503731 8.288942 8.208077 7.354527 6.492999 42 H 4.066162 5.018159 5.097510 4.181089 2.926764 43 H 4.458999 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105830 4.165259 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005950 11.351718 33 H 4.647220 5.271734 6.603635 7.213384 8.658361 34 H 3.873506 4.588184 6.223199 6.566505 7.935168 35 H 6.005749 7.061182 9.142908 8.881049 9.915790 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888246 6.088102 5.900051 7.096275 43 H 2.770796 3.486510 5.206114 5.384990 6.700203 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487287 13.738757 13.958788 12.959235 11.629354 33 H 9.507335 10.859032 11.417969 10.729578 9.360934 34 H 8.931262 10.212929 10.598101 9.781301 8.437587 35 H 11.153772 12.180407 12.100532 10.974760 9.830281 36 H 6.252467 7.325327 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300296 9.451329 9.560338 8.541183 7.253266 43 H 7.709340 8.960060 9.317235 8.507821 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836672 4.164461 0.000000 34 H 11.984383 5.223672 3.852402 0.000000 35 H 13.307610 6.126665 7.329451 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598439 10.681446 7.212184 6.970570 10.069948 38 H 4.576431 12.486829 9.236140 8.839418 11.426787 39 H 2.672284 14.623218 11.575177 11.020793 13.142596 40 H 2.674148 13.303333 11.360267 10.304007 11.101884 41 H 4.593631 10.882847 8.935060 7.895915 8.978534 42 H 10.884169 4.586840 3.829284 4.541555 6.136277 43 H 10.692089 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210972 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547980 6.333950 4.960909 4.306049 0.000000 41 H 4.115003 4.805208 4.303147 4.959296 2.478228 42 H 2.668503 7.061972 8.473763 10.384867 8.879247 43 H 3.314899 6.033923 7.672028 9.782400 9.039689 41 42 43 41 H 0.000000 42 H 6.513168 0.000000 43 H 6.669745 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167490 0.0585084 0.0553871 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 2805.6469094544 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3450 2645. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0070 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 0.000000160 0.000000109 0.000000292 2 9 -0.000001544 -0.000000450 0.000000700 3 9 -0.000000513 -0.000000162 -0.000000413 4 8 -0.000000580 -0.000000171 -0.000000015 5 1 -0.000000559 -0.000000167 0.000000261 6 7 -0.000001504 -0.000000521 -0.000000745 7 7 -0.000001227 -0.000000470 -0.000000775 8 7 -0.000000975 -0.000000330 -0.000000711 9 7 0.000000532 0.000000074 0.000000034 10 7 0.000002562 0.000000834 0.000000507 11 6 -0.000001535 -0.000000537 -0.000000837 12 6 -0.000001156 -0.000000364 -0.000000584 13 6 -0.000000562 -0.000000225 -0.000000634 14 6 -0.000000536 -0.000000135 -0.000000106 15 6 -0.000000716 -0.000000365 0.000000056 16 6 -0.000001021 -0.000000288 0.000000288 17 6 -0.000001301 -0.000000430 0.000000443 18 6 -0.000001376 -0.000000609 0.000000209 19 6 -0.000000991 0.000000283 0.000000028 20 6 -0.000000703 -0.000000503 -0.000000062 21 6 -0.000000161 -0.000000084 -0.000000034 22 6 0.000000202 0.000000112 -0.000000008 23 6 0.000000670 0.000000210 0.000000184 24 6 0.000000794 0.000000317 0.000000124 25 6 0.000001168 0.000000371 0.000000257 26 6 0.000001432 0.000000451 0.000000448 27 6 0.000001788 0.000000685 0.000000486 28 6 0.000001881 0.000000613 0.000000423 29 6 0.000001603 0.000000466 0.000000324 30 6 0.000001249 0.000000448 0.000000211 31 6 0.000002293 0.000000696 0.000000348 32 1 -0.000001798 -0.000000620 -0.000000923 33 1 -0.000001005 -0.000000353 -0.000000524 34 1 -0.000001068 -0.000000298 0.000000392 35 1 -0.000001437 -0.000000386 0.000000468 36 1 -0.000000060 -0.000000089 -0.000000244 37 1 0.000000804 0.000000306 0.000000399 38 1 0.000001379 0.000000462 0.000000459 39 1 0.000002020 0.000000665 0.000000549 40 1 0.000001688 0.000000528 0.000000184 41 1 0.000001041 0.000000321 0.000000092 42 1 -0.000000525 -0.000000232 -0.000000797 43 1 -0.000000411 -0.000000163 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000045 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 23 24 25 72 Trust test= 0.00D+00 RLast= 7.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00272 0.00327 0.00515 0.00666 Eigenvalues --- 0.01144 0.01487 0.01547 0.01707 0.01797 Eigenvalues --- 0.01810 0.01841 0.01932 0.02069 0.02076 Eigenvalues --- 0.02090 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02218 0.02278 Eigenvalues --- 0.02384 0.02424 0.02479 0.02485 0.02510 Eigenvalues --- 0.02535 0.03914 0.04804 0.05016 0.05506 Eigenvalues --- 0.05889 0.06337 0.06706 0.07124 0.07414 Eigenvalues --- 0.07765 0.08493 0.09323 0.11364 0.12737 Eigenvalues --- 0.14973 0.15617 0.15798 0.15918 0.15967 Eigenvalues --- 0.15997 0.16004 0.16010 0.16049 0.16098 Eigenvalues --- 0.16212 0.16276 0.18831 0.21440 0.22064 Eigenvalues --- 0.22700 0.23006 0.23200 0.23633 0.23798 Eigenvalues --- 0.23863 0.24071 0.24237 0.24711 0.25003 Eigenvalues --- 0.25131 0.25242 0.25843 0.26086 0.26316 Eigenvalues --- 0.27671 0.28549 0.32118 0.33496 0.34283 Eigenvalues --- 0.34508 0.34737 0.34983 0.35238 0.35344 Eigenvalues --- 0.35367 0.35381 0.35450 0.35541 0.35823 Eigenvalues --- 0.35890 0.36009 0.36303 0.36757 0.40090 Eigenvalues --- 0.40803 0.40878 0.41258 0.42019 0.42546 Eigenvalues --- 0.43200 0.43981 0.44723 0.45678 0.45949 Eigenvalues --- 0.46673 0.46794 0.46960 0.47694 0.48780 Eigenvalues --- 0.49658 0.50830 0.51844 0.52459 0.52581 Eigenvalues --- 0.53735 0.53945 0.54488 0.55792 0.57357 Eigenvalues --- 0.59987 0.66127 1.26692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.57895998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.55420675D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 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0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 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D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05906 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 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=-4.484073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357229 7.722668 2 9 0 -0.350058 7.417844 1.469983 3 9 0 2.952521 10.149518 4.814064 4 8 0 2.729997 5.925611 5.047771 5 1 0 1.785375 5.732425 4.980163 6 7 0 5.158022 6.088399 1.631708 7 7 0 4.905982 8.150196 2.525433 8 7 0 4.745919 7.199259 3.470931 9 7 0 1.882808 7.727774 8.746260 10 7 0 -0.105442 9.146821 15.942421 11 6 0 5.151549 7.433791 1.444380 12 6 0 4.894515 5.980130 2.920723 13 6 0 4.414284 7.548994 4.828287 14 6 0 2.914486 7.317069 5.135129 15 6 0 2.014348 8.094507 4.123226 16 6 0 1.193764 7.391083 3.236260 17 6 0 0.433750 8.105497 2.322847 18 6 0 0.417030 9.501031 2.306729 19 6 0 1.256509 10.198835 3.160288 20 6 0 2.045249 9.486299 4.024103 21 6 0 2.562820 7.842211 6.470925 22 6 0 2.206217 7.121748 7.593399 23 6 0 1.769306 5.504716 9.340529 24 6 0 1.643073 6.851370 9.725534 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069853 6.427780 12.128660 27 6 0 0.715858 6.893175 13.384861 28 6 0 0.558395 8.268920 13.596043 29 6 0 0.758904 9.171527 12.542653 30 6 0 1.112147 8.695784 11.291343 31 6 0 0.192349 8.753062 14.890455 32 1 0 5.339367 7.900552 0.486717 33 1 0 4.803782 5.067525 3.491687 34 1 0 1.168458 6.308335 3.198769 35 1 0 -0.298966 9.996172 1.650175 36 1 0 2.576854 8.920258 6.596041 37 1 0 1.618863 4.621666 9.947170 38 1 0 1.191243 5.359516 11.987049 39 1 0 0.562117 6.197523 14.202276 40 1 0 0.636613 10.236030 12.709973 41 1 0 1.268638 9.385525 10.469705 42 1 0 4.668213 8.597181 4.970394 43 1 0 4.999001 6.932074 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060327 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440955 4.571710 0.966541 0.000000 6 N 6.810327 5.668556 5.611088 4.194197 4.765880 7 N 6.490827 5.410755 3.612635 4.005730 4.648602 8 N 5.286666 5.479101 3.704634 2.858766 3.632383 9 N 2.601583 7.617477 4.740391 4.200517 4.263144 10 N 9.340413 14.577402 11.584338 11.709368 11.636338 11 C 7.241334 5.501689 4.854448 4.595970 5.169867 12 C 5.541091 5.628252 4.973920 3.035201 3.737567 13 C 4.252239 5.830468 2.983233 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525856 3.617732 2.362307 2.463949 2.523133 16 C 5.027743 2.346025 3.632033 2.790912 2.478376 17 C 6.311332 1.347070 4.090036 4.177303 3.810471 18 C 7.048739 2.372390 3.624359 5.064262 4.818922 19 C 6.719213 3.629338 2.369359 4.898387 4.851851 20 C 5.545516 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802962 2.867180 2.393047 2.697774 22 C 1.769256 6.642171 4.177209 2.860998 2.989369 23 C 1.680854 8.372410 6.592653 4.419033 4.366337 24 C 2.560235 8.511615 6.059289 4.890798 4.877585 25 C 3.989376 9.734739 7.067200 6.350157 6.313073 26 C 4.673062 10.798323 8.420160 7.290216 7.217790 27 C 6.051786 11.973962 9.437425 8.631339 8.551616 28 C 6.758064 12.189789 9.294711 9.125783 9.064914 29 C 6.313454 11.265399 8.093177 8.402050 8.370921 30 C 5.006615 10.011508 6.888793 7.019508 7.004693 31 C 8.181812 13.497633 10.540508 10.550477 10.482169 32 H 8.287288 5.793908 5.429623 5.613592 6.125577 33 H 4.976095 6.014428 5.567989 2.730987 3.430515 34 H 4.736628 2.554526 4.532852 2.450243 1.971199 35 H 8.040084 2.585121 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197192 3.374686 3.660570 37 H 2.414108 9.141005 7.660586 5.190280 5.092413 38 H 4.382216 10.826865 8.803292 7.130344 7.041910 39 H 6.736182 12.823125 10.462832 9.411621 9.314507 40 H 7.149969 11.629835 8.228991 9.037218 9.019538 41 H 4.964070 9.353446 5.950246 6.595752 6.614168 42 H 4.915410 6.231111 2.319006 3.301507 4.064193 43 H 3.896829 6.723815 3.877007 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484955 3.304178 2.947616 4.639423 12.053806 16 C 4.470673 3.855138 3.565063 5.563115 12.892520 17 C 5.183156 4.477041 4.553478 6.595656 13.669962 18 C 5.880367 4.692897 5.039127 6.838166 13.650294 19 C 5.869757 4.233039 4.611934 6.140153 12.897463 20 C 5.192171 3.494994 3.581923 5.041584 12.115569 21 C 5.764456 4.599149 3.765538 2.377533 9.926271 22 C 6.732215 5.833586 4.842607 1.341995 8.896676 23 C 8.440972 7.955051 6.795873 2.303915 7.769464 24 C 8.857032 8.010929 6.990618 1.335865 6.853910 25 C 10.280154 9.321204 8.355437 2.435642 5.383633 26 C 11.270062 10.483539 9.437421 3.713692 4.829003 27 C 12.590357 11.707452 10.706124 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828921 31 C 14.406690 13.246719 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991494 34 H 4.291930 4.220772 3.696761 5.770595 13.117946 35 H 6.711911 5.591528 6.048862 7.762744 14.318768 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706704 38 H 11.113041 10.540843 9.409816 4.073036 5.627614 39 H 13.384821 12.610740 11.561551 5.818419 3.488853 40 H 12.663883 11.238464 10.557853 4.853387 3.490808 41 H 10.203359 8.824272 8.115053 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978116 43 H 3.976959 3.229450 2.076829 4.559115 11.819212 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769877 2.560154 1.561604 0.000000 16 C 4.344734 3.973149 3.596003 2.563604 1.398168 17 C 4.845670 4.977255 4.736198 3.832048 2.395783 18 C 5.237633 5.729015 5.113388 4.359681 2.798106 19 C 5.075544 5.575837 4.446956 3.866970 2.435110 20 C 4.529554 4.650698 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565714 3.609041 23 C 8.803980 7.155897 5.615631 4.720324 5.829864 24 C 9.012554 7.591864 5.670037 4.785937 5.750573 25 C 10.377629 9.017456 6.990921 6.156747 7.027543 26 C 11.481556 9.980709 8.107885 7.287180 8.231465 27 C 12.749223 11.304557 9.344700 8.548201 9.429059 28 C 13.017581 11.747467 9.605193 8.834267 9.585640 29 C 12.061787 10.948509 8.689411 7.934543 8.580376 30 C 10.717839 9.578537 7.347811 6.561117 7.249648 31 C 14.392049 13.155760 10.978240 10.229297 10.940137 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164421 34 H 4.495502 3.750804 3.837961 2.795648 2.181871 35 H 6.026297 6.686938 6.189006 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627323 7.870596 6.525841 5.665649 6.792302 38 H 11.451397 9.813137 8.150441 7.331466 8.366444 39 H 13.614520 12.086786 10.224351 9.433991 10.358319 40 H 12.455953 11.492251 9.143956 8.431329 8.956366 41 H 10.017123 9.040511 6.715172 5.953573 6.519249 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809480 2.400063 1.385719 0.000000 20 C 2.394923 2.719892 2.366577 1.369669 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481324 5.646957 6.067212 5.479314 4.284495 23 C 6.414962 7.602343 8.202044 7.777730 6.647822 24 C 6.527163 7.604938 7.972613 7.379526 6.293721 25 C 7.832802 8.820430 9.069036 8.415443 7.410132 26 C 8.945283 9.968617 10.312196 9.730744 8.717212 27 C 10.172041 11.131822 11.384868 10.759255 9.803844 28 C 10.416305 11.275070 11.357231 10.635644 9.762930 29 C 9.485149 10.280398 10.246931 9.451547 8.620874 30 C 8.160470 9.013467 9.047370 8.270070 7.369422 31 C 11.776167 12.586596 12.607938 11.866740 11.047556 32 H 5.000557 5.241989 5.486655 5.394424 5.087131 33 H 4.300743 5.449095 6.348519 6.246864 5.236271 34 H 1.083692 2.129982 3.399071 3.891686 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375032 36 H 3.942011 4.849425 4.837390 3.896469 2.686610 37 H 7.272324 8.465924 9.144886 8.791921 7.676535 38 H 8.983517 10.075267 10.557469 10.066527 9.009338 39 H 11.048850 12.032360 12.346589 11.765125 10.798655 40 H 9.907340 10.605315 10.431487 9.569855 8.831234 41 H 7.503742 8.288957 8.208091 7.354536 6.493002 42 H 4.066164 5.018160 5.097510 4.181088 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420360 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794161 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842528 10.005954 11.351722 33 H 4.647220 5.271737 6.603646 7.213393 8.658371 34 H 3.873503 4.588176 6.223186 6.566492 7.935153 35 H 6.005746 7.061173 9.142891 8.881032 9.915769 36 H 1.085373 2.089673 4.455364 3.866002 4.925989 37 H 4.831899 3.483623 1.081862 2.240823 2.943628 38 H 6.202630 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057061 4.651580 3.403775 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088110 5.900059 7.096282 43 H 2.770798 3.486517 5.206128 5.385003 6.700218 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401618 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487299 13.738768 13.958790 12.959229 11.629348 33 H 9.507356 10.859052 11.417980 10.729579 9.360933 34 H 8.931235 10.212902 10.598084 9.781297 8.437585 35 H 11.153732 12.180365 12.100505 10.974753 9.830278 36 H 6.252469 7.325329 7.314263 6.223365 4.923577 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876646 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874984 3.394885 2.145399 1.084122 42 H 8.300318 9.451349 9.560345 8.541176 7.253257 43 H 7.709373 8.960090 9.317249 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984366 5.223682 3.852400 0.000000 35 H 13.307582 6.126667 7.329445 4.260471 0.000000 36 H 8.631983 6.781970 5.425843 4.510785 5.821471 37 H 6.598442 10.681452 7.212195 6.970555 10.069931 38 H 4.576430 12.486850 9.236172 8.839380 11.426734 39 H 2.672283 14.623235 11.575204 11.020758 13.142543 40 H 2.674148 13.303320 11.360261 10.304011 11.101890 41 H 4.593630 10.882832 8.935049 7.895926 8.978551 42 H 10.884176 4.586839 3.829285 4.541558 6.136277 43 H 10.692103 5.131896 2.758264 4.519573 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473797 10.384895 8.879229 43 H 3.314898 6.033937 7.672076 9.782440 9.039674 41 42 43 41 H 0.000000 42 H 6.513142 0.000000 43 H 6.669722 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6472029435 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000044 -0.000025 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2521 1379. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0070 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 0.000000219 0.000000027 0.000000076 2 9 -0.000001506 -0.000000402 0.000000724 3 9 -0.000000618 -0.000000279 -0.000000541 4 8 -0.000000490 -0.000000238 -0.000000034 5 1 -0.000000603 -0.000000133 0.000000279 6 7 -0.000001528 -0.000000533 -0.000000656 7 7 -0.000001188 -0.000000383 -0.000000921 8 7 -0.000000974 -0.000000420 -0.000000690 9 7 0.000000516 0.000000229 0.000000068 10 7 0.000002571 0.000000835 0.000000507 11 6 -0.000001560 -0.000000459 -0.000000809 12 6 -0.000001107 -0.000000460 -0.000000628 13 6 -0.000000660 -0.000000233 -0.000000569 14 6 -0.000000516 -0.000000106 -0.000000225 15 6 -0.000000772 -0.000000187 0.000000008 16 6 -0.000001070 -0.000000292 0.000000270 17 6 -0.000001291 -0.000000303 0.000000430 18 6 -0.000001140 -0.000000230 0.000000394 19 6 -0.000001015 -0.000000794 0.000000050 20 6 -0.000000772 0.000000044 -0.000000133 21 6 -0.000000079 -0.000000039 -0.000000305 22 6 0.000000168 0.000000066 0.000000091 23 6 0.000000597 0.000000250 0.000000399 24 6 0.000000707 0.000000195 0.000000396 25 6 0.000001185 0.000000392 0.000000269 26 6 0.000001467 0.000000508 0.000000318 27 6 0.000001833 0.000000531 0.000000436 28 6 0.000001899 0.000000635 0.000000364 29 6 0.000001606 0.000000557 0.000000208 30 6 0.000001262 0.000000316 0.000000169 31 6 0.000002219 0.000000771 0.000000551 32 1 -0.000001791 -0.000000626 -0.000000928 33 1 -0.000001010 -0.000000335 -0.000000519 34 1 -0.000001071 -0.000000329 0.000000390 35 1 -0.000001450 -0.000000427 0.000000492 36 1 -0.000000066 0.000000009 -0.000000211 37 1 0.000000797 0.000000244 0.000000442 38 1 0.000001404 0.000000450 0.000000456 39 1 0.000002024 0.000000656 0.000000602 40 1 0.000001664 0.000000544 0.000000207 41 1 0.000001022 0.000000337 0.000000087 42 1 -0.000000500 -0.000000191 -0.000000786 43 1 -0.000000386 -0.000000199 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000046 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 23 24 25 73 DE= -2.27D-11 DEPred=-4.48D-12 R= 5.07D+00 Trust test= 5.07D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00257 0.00349 0.00517 0.00673 Eigenvalues --- 0.01147 0.01495 0.01548 0.01706 0.01798 Eigenvalues --- 0.01822 0.01843 0.01939 0.02069 0.02076 Eigenvalues --- 0.02089 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02188 0.02211 0.02218 0.02276 Eigenvalues --- 0.02385 0.02424 0.02478 0.02487 0.02511 Eigenvalues --- 0.02535 0.03930 0.04805 0.05012 0.05505 Eigenvalues --- 0.05927 0.06341 0.06709 0.07103 0.07413 Eigenvalues --- 0.07754 0.08493 0.09337 0.11287 0.12732 Eigenvalues --- 0.14944 0.15652 0.15812 0.15920 0.15974 Eigenvalues --- 0.15997 0.16004 0.16011 0.16049 0.16096 Eigenvalues --- 0.16214 0.16303 0.18917 0.21463 0.22064 Eigenvalues --- 0.22700 0.23009 0.23198 0.23649 0.23820 Eigenvalues --- 0.23874 0.24085 0.24238 0.24732 0.25009 Eigenvalues --- 0.25143 0.25246 0.25844 0.26083 0.26301 Eigenvalues --- 0.27668 0.28553 0.32096 0.33494 0.34313 Eigenvalues --- 0.34503 0.34757 0.34984 0.35241 0.35344 Eigenvalues --- 0.35367 0.35382 0.35450 0.35544 0.35837 Eigenvalues --- 0.35897 0.36009 0.36457 0.36774 0.40160 Eigenvalues --- 0.40801 0.40873 0.41264 0.42028 0.42547 Eigenvalues --- 0.43244 0.44117 0.44765 0.45689 0.45942 Eigenvalues --- 0.46672 0.46797 0.46977 0.47729 0.48726 Eigenvalues --- 0.49629 0.50857 0.51851 0.52452 0.52629 Eigenvalues --- 0.53753 0.53935 0.54484 0.55772 0.57367 Eigenvalues --- 0.60014 0.66139 1.26694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.04514649D-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: 0.35833 0.64167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 -0.00000 0.00000 0.00000 2.06048 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 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0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 -0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 -0.00000 0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 -0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09285 0.00000 0.00003 0.00000 0.00003 -3.09282 D80 0.04955 0.00000 0.00003 0.00000 0.00003 0.04958 D81 0.05902 0.00000 0.00003 -0.00000 0.00003 0.05905 D82 -3.08176 0.00000 0.00003 -0.00000 0.00003 -3.08174 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.690762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357230 7.722665 2 9 0 -0.350048 7.417859 1.469968 3 9 0 2.952524 10.149520 4.814065 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980160 6 7 0 5.158025 6.088388 1.631717 7 7 0 4.905985 8.150187 2.525437 8 7 0 4.745917 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105430 9.146816 15.942427 11 6 0 5.151553 7.433780 1.444387 12 6 0 4.894514 5.980121 2.920731 13 6 0 4.414278 7.548989 4.828291 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236251 17 6 0 0.433757 8.105508 2.322836 18 6 0 0.417040 9.501043 2.306720 19 6 0 1.256518 10.198842 3.160284 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562811 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340527 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069886 6.427781 12.128668 27 6 0 0.715895 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758875 9.171523 12.542649 30 6 0 1.112115 8.695781 11.291337 31 6 0 0.192358 8.753058 14.890460 32 1 0 5.339375 7.900539 0.486723 33 1 0 4.803778 5.067517 3.491696 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298951 9.996187 1.650164 36 1 0 2.576847 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191304 5.359520 11.987062 39 1 0 0.562182 6.197524 14.202292 40 1 0 0.636560 10.236024 12.709964 41 1 0 1.268580 9.385522 10.469694 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998990 6.932067 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060334 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799026 4.440957 4.571709 0.966541 0.000000 6 N 6.810322 5.668556 5.611093 4.194196 4.765882 7 N 6.490823 5.410749 3.612638 4.005728 4.648601 8 N 5.286661 5.479100 3.704637 2.858765 3.632383 9 N 2.601584 7.617486 4.740391 4.200517 4.263144 10 N 9.340413 14.577421 11.584340 11.709369 11.636340 11 C 7.241329 5.501684 4.854452 4.595968 5.169867 12 C 5.541086 5.628254 4.973924 3.035201 3.737570 13 C 4.252234 5.830467 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362307 2.463949 2.523134 16 C 5.027748 2.346025 3.632032 2.790912 2.478378 17 C 6.311338 1.347070 4.090036 4.177303 3.810473 18 C 7.048744 2.372390 3.624359 5.064262 4.818923 19 C 6.719215 3.629338 2.369359 4.898386 4.851851 20 C 5.545518 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802964 2.867180 2.393047 2.697773 22 C 1.769256 6.642178 4.177209 2.860999 2.989369 23 C 1.680854 8.372422 6.592653 4.419033 4.366339 24 C 2.560235 8.511627 6.059290 4.890798 4.877586 25 C 3.989375 9.734754 7.067200 6.350157 6.313074 26 C 4.673061 10.798350 8.420159 7.290216 7.217796 27 C 6.051785 11.973990 9.437425 8.631339 8.551622 28 C 6.758063 12.189806 9.294713 9.125783 9.064916 29 C 6.313454 11.265404 8.093181 8.402050 8.370918 30 C 5.006614 10.011509 6.888797 7.019508 7.004689 31 C 8.181812 13.497651 10.540511 10.550478 10.482170 32 H 8.287283 5.793901 5.429627 5.613589 6.125575 33 H 4.976089 6.014434 5.567993 2.730990 3.430520 34 H 4.736634 2.554526 4.532852 2.450242 1.971202 35 H 8.040089 2.585121 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141017 7.660586 5.190280 5.092415 38 H 4.382215 10.826902 8.803288 7.130343 7.041920 39 H 6.736181 12.823161 10.462830 9.411621 9.314515 40 H 7.149969 11.629831 8.228997 9.037218 9.019532 41 H 4.964070 9.353434 5.950252 6.595752 6.614160 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103918 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053813 16 C 4.470673 3.855134 3.565062 5.563122 12.892532 17 C 5.183158 4.477037 4.553478 6.595664 13.669978 18 C 5.880372 4.692895 5.039129 6.838172 13.650310 19 C 5.869762 4.233040 4.611936 6.140157 12.897474 20 C 5.192175 3.494995 3.581925 5.041587 12.115577 21 C 5.764456 4.599149 3.765537 2.377533 9.926272 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853909 25 C 10.280149 9.321201 8.355433 2.435642 5.383633 26 C 11.270051 10.483529 9.437409 3.713691 4.829004 27 C 12.590346 11.707443 10.706113 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406685 13.246717 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574155 13.991486 34 H 4.291928 4.220765 3.696758 5.770601 13.117957 35 H 6.711916 5.591527 6.048864 7.762751 14.318787 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155531 8.850863 7.639638 3.340622 7.706701 38 H 11.113024 10.540826 9.409797 4.073034 5.627614 39 H 13.384806 12.610728 11.561535 5.818419 3.488854 40 H 12.663889 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115064 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978112 43 H 3.976958 3.229451 2.076829 4.559108 11.819202 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973151 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832048 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075547 5.575841 4.446956 3.866969 2.435110 20 C 4.529557 4.650703 3.164205 2.587569 1.395660 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825156 5.510365 3.564257 2.565714 3.609044 23 C 8.803975 7.155891 5.615626 4.720323 5.829868 24 C 9.012551 7.591859 5.670032 4.785937 5.750578 25 C 10.377626 9.017451 6.990915 6.156747 7.027548 26 C 11.481546 9.980696 8.107871 7.287178 8.231474 27 C 12.749214 11.304545 9.344688 8.548200 9.429068 28 C 13.017578 11.747461 9.605188 8.834267 9.585646 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229297 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750804 3.837959 2.795647 2.181871 35 H 6.026298 6.686943 6.189006 5.445068 3.883778 36 H 5.947963 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525836 5.665649 6.792306 38 H 11.451381 9.813117 8.150420 7.331463 8.366455 39 H 13.614507 12.086769 10.224334 9.433990 10.358330 40 H 12.455961 11.492257 9.143964 8.431331 8.956366 41 H 10.017133 9.040519 6.715184 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809480 2.400063 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268541 2.992966 22 C 4.481329 5.646962 6.067217 5.479317 4.284497 23 C 6.414969 7.602353 8.202052 7.777735 6.647825 24 C 6.527171 7.604947 7.972622 7.379532 6.293725 25 C 7.832811 8.820441 9.069047 8.415450 7.410137 26 C 8.945300 9.968639 10.312217 9.730758 8.717220 27 C 10.172057 11.131844 11.384889 10.759269 9.803853 28 C 10.416316 11.275084 11.357245 10.635654 9.762936 29 C 9.485152 10.280402 10.246935 9.451550 8.620877 30 C 8.160472 9.013468 9.047371 8.270071 7.369424 31 C 11.776178 12.586611 12.607953 11.866751 11.047563 32 H 5.000552 5.241985 5.486654 5.394427 5.087133 33 H 4.300748 5.449101 6.348526 6.246870 5.236276 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849425 4.837390 3.896469 2.686610 37 H 7.272332 8.465934 9.144895 8.791926 7.676539 38 H 8.983539 10.075296 10.557496 10.066544 9.009347 39 H 11.048871 12.032388 12.346616 11.765144 10.798665 40 H 9.907338 10.605312 10.431484 9.569855 8.831235 41 H 7.503735 8.288947 8.208082 7.354530 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420360 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420684 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805643 9.842523 10.005951 11.351719 33 H 4.647220 5.271735 6.603639 7.213387 8.658364 34 H 3.873505 4.588181 6.223194 6.566500 7.935162 35 H 6.005748 7.061178 9.142901 8.881042 9.915782 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202627 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384994 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507342 10.859038 11.417972 10.729578 9.360933 34 H 8.931252 10.212919 10.598095 9.781300 8.437586 35 H 11.153756 12.180391 12.100522 10.974757 9.830279 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218160 5.267002 5.308227 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300303 9.451336 9.560340 8.541180 7.253262 43 H 7.709351 8.960070 9.317239 8.507820 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984377 5.223675 3.852404 0.000000 35 H 13.307599 6.126667 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510786 5.821471 37 H 6.598440 10.681447 7.212188 6.970564 10.069941 38 H 4.576430 12.486836 9.236150 8.839404 11.426767 39 H 2.672283 14.623223 11.575185 11.020780 13.142576 40 H 2.674148 13.303329 11.360265 10.304009 11.101886 41 H 4.593630 10.882842 8.935056 7.895919 8.978539 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692093 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210970 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.115000 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473775 10.384877 8.879241 43 H 3.314898 6.033928 7.672044 9.782413 9.039683 41 42 43 41 H 0.000000 42 H 6.513159 0.000000 43 H 6.669736 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6470292017 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000029 0.000016 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3341 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3182 1089. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 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 0.000000207 0.000000041 0.000000109 2 9 -0.000001514 -0.000000406 0.000000743 3 9 -0.000000556 -0.000000219 -0.000000469 4 8 -0.000000532 -0.000000183 -0.000000012 5 1 -0.000000594 -0.000000159 0.000000272 6 7 -0.000001514 -0.000000498 -0.000000694 7 7 -0.000001214 -0.000000423 -0.000000841 8 7 -0.000000976 -0.000000345 -0.000000665 9 7 0.000000511 0.000000241 0.000000071 10 7 0.000002565 0.000000831 0.000000495 11 6 -0.000001539 -0.000000546 -0.000000825 12 6 -0.000001143 -0.000000419 -0.000000660 13 6 -0.000000598 -0.000000224 -0.000000640 14 6 -0.000000473 -0.000000170 -0.000000235 15 6 -0.000000822 -0.000000170 -0.000000051 16 6 -0.000001045 -0.000000308 0.000000292 17 6 -0.000001263 -0.000000330 0.000000435 18 6 -0.000001172 -0.000000211 0.000000406 19 6 -0.000001027 -0.000000712 0.000000009 20 6 -0.000000819 -0.000000083 -0.000000169 21 6 -0.000000088 -0.000000023 -0.000000224 22 6 0.000000163 0.000000021 0.000000075 23 6 0.000000629 0.000000217 0.000000364 24 6 0.000000768 0.000000203 0.000000276 25 6 0.000001156 0.000000394 0.000000280 26 6 0.000001441 0.000000476 0.000000402 27 6 0.000001807 0.000000557 0.000000457 28 6 0.000001891 0.000000617 0.000000390 29 6 0.000001622 0.000000537 0.000000227 30 6 0.000001258 0.000000391 0.000000189 31 6 0.000002248 0.000000751 0.000000500 32 1 -0.000001798 -0.000000622 -0.000000913 33 1 -0.000001009 -0.000000351 -0.000000514 34 1 -0.000001064 -0.000000308 0.000000392 35 1 -0.000001425 -0.000000433 0.000000495 36 1 -0.000000065 0.000000005 -0.000000224 37 1 0.000000791 0.000000254 0.000000423 38 1 0.000001383 0.000000460 0.000000468 39 1 0.000002018 0.000000665 0.000000579 40 1 0.000001677 0.000000543 0.000000202 41 1 0.000001034 0.000000330 0.000000093 42 1 -0.000000525 -0.000000205 -0.000000785 43 1 -0.000000397 -0.000000186 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000031 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 23 24 25 74 DE= 4.05D-11 DEPred=-7.69D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00267 0.00331 0.00515 0.00660 Eigenvalues --- 0.01143 0.01492 0.01548 0.01707 0.01798 Eigenvalues --- 0.01819 0.01841 0.01930 0.02069 0.02076 Eigenvalues --- 0.02089 0.02135 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02218 0.02278 Eigenvalues --- 0.02385 0.02424 0.02482 0.02484 0.02510 Eigenvalues --- 0.02535 0.03922 0.04801 0.05018 0.05506 Eigenvalues --- 0.05893 0.06333 0.06701 0.07129 0.07409 Eigenvalues --- 0.07748 0.08493 0.09319 0.11275 0.12744 Eigenvalues --- 0.14998 0.15627 0.15800 0.15921 0.15966 Eigenvalues --- 0.15996 0.16004 0.16010 0.16049 0.16094 Eigenvalues --- 0.16214 0.16281 0.18874 0.21455 0.22064 Eigenvalues --- 0.22699 0.23013 0.23204 0.23640 0.23805 Eigenvalues --- 0.23859 0.24083 0.24223 0.24718 0.25006 Eigenvalues --- 0.25138 0.25246 0.25843 0.26106 0.26295 Eigenvalues --- 0.27671 0.28557 0.32092 0.33545 0.34296 Eigenvalues --- 0.34520 0.34721 0.34986 0.35237 0.35344 Eigenvalues --- 0.35367 0.35382 0.35450 0.35544 0.35832 Eigenvalues --- 0.35891 0.36022 0.36362 0.36750 0.40119 Eigenvalues --- 0.40771 0.40888 0.41257 0.42040 0.42549 Eigenvalues --- 0.43239 0.44104 0.44749 0.45689 0.45914 Eigenvalues --- 0.46676 0.46796 0.46974 0.47736 0.48713 Eigenvalues --- 0.49643 0.50892 0.51827 0.52448 0.52579 Eigenvalues --- 0.53698 0.53933 0.54501 0.55782 0.57373 Eigenvalues --- 0.60005 0.66222 1.26683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.86151978D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23974568D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 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3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 -0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 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0.10055 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09282 -0.00000 0.00000 -0.00002 -0.00002 -3.09284 D80 0.04958 -0.00000 0.00000 -0.00002 -0.00002 0.04956 D81 0.05905 -0.00000 0.00000 -0.00002 -0.00002 0.05903 D82 -3.08174 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0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.939537D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200626 5.357229 7.722667 2 9 0 -0.350054 7.417851 1.469976 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729992 5.925612 5.047769 5 1 0 1.785369 5.732428 4.980163 6 7 0 5.158024 6.088394 1.631712 7 7 0 4.905983 8.150192 2.525434 8 7 0 4.745919 7.199256 3.470933 9 7 0 1.882805 7.727774 8.746260 10 7 0 -0.105438 9.146819 15.942423 11 6 0 5.151551 7.433786 1.444383 12 6 0 4.894516 5.980126 2.920726 13 6 0 4.414282 7.548992 4.828288 14 6 0 2.914483 7.317070 5.135128 15 6 0 2.014347 8.094510 4.123224 16 6 0 1.193764 7.391087 3.236256 17 6 0 0.433753 8.105502 2.322842 18 6 0 0.417034 9.501037 2.306725 19 6 0 1.256513 10.198837 3.160286 20 6 0 2.045251 9.486302 4.024102 21 6 0 2.562816 7.842212 6.470924 22 6 0 2.206213 7.121748 7.593399 23 6 0 1.769302 5.504716 9.340529 24 6 0 1.643071 6.851369 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069867 6.427780 12.128664 27 6 0 0.715874 6.893175 13.384865 28 6 0 0.558397 8.268919 13.596045 29 6 0 0.758892 9.171525 12.542651 30 6 0 1.112133 8.695783 11.291341 31 6 0 0.192352 8.753060 14.890457 32 1 0 5.339370 7.900546 0.486719 33 1 0 4.803781 5.067522 3.491691 34 1 0 1.168458 6.308339 3.198764 35 1 0 -0.298961 9.996179 1.650172 36 1 0 2.576851 8.920258 6.596041 37 1 0 1.618858 4.621666 9.947170 38 1 0 1.191269 5.359517 11.987055 39 1 0 0.562145 6.197523 14.202283 40 1 0 0.636590 10.236027 12.709968 41 1 0 1.268613 9.385523 10.469700 42 1 0 4.668213 8.597178 4.970396 43 1 0 4.998996 6.932071 5.514896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060331 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810325 5.668557 5.611090 4.194196 4.765882 7 N 6.490825 5.410752 3.612636 4.005729 4.648602 8 N 5.286664 5.479101 3.704635 2.858766 3.632383 9 N 2.601584 7.617481 4.740392 4.200518 4.263143 10 N 9.340413 14.577410 11.584340 11.709369 11.636338 11 C 7.241332 5.501687 4.854449 4.595969 5.169868 12 C 5.541089 5.628254 4.973922 3.035201 3.737569 13 C 4.252237 5.830468 2.983234 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478378 17 C 6.311335 1.347070 4.090036 4.177303 3.810472 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642174 4.177210 2.860999 2.989368 23 C 1.680854 8.372416 6.592655 4.419034 4.366337 24 C 2.560235 8.511621 6.059291 4.890799 4.877584 25 C 3.989376 9.734746 7.067201 6.350158 6.313072 26 C 4.673062 10.798335 8.420162 7.290216 7.217792 27 C 6.051786 11.973974 9.437427 8.631339 8.551618 28 C 6.758064 12.189796 9.294714 9.125784 9.064914 29 C 6.313454 11.265401 8.093180 8.402050 8.370918 30 C 5.006615 10.011508 6.888796 7.019508 7.004690 31 C 8.181813 13.497641 10.540511 10.550478 10.482169 32 H 8.287286 5.793905 5.429624 5.613590 6.125577 33 H 4.976093 6.014433 5.567991 2.730989 3.430519 34 H 4.736631 2.554526 4.532852 2.450242 1.971201 35 H 8.040086 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141011 7.660588 5.190281 5.092413 38 H 4.382216 10.826881 8.803292 7.130345 7.041914 39 H 6.736182 12.823141 10.462833 9.411622 9.314510 40 H 7.149969 11.629832 8.228995 9.037218 9.019534 41 H 4.964070 9.353440 5.950250 6.595752 6.614163 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896826 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025432 0.000000 10 N 15.551670 14.356991 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516558 12 C 1.320120 2.205804 1.345766 6.786864 14.303568 13 C 3.592297 2.430298 1.440386 4.668066 12.103921 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304177 2.947617 4.639424 12.053809 16 C 4.470674 3.855136 3.565063 5.563118 12.892525 17 C 5.183158 4.477040 4.553479 6.595660 13.669969 18 C 5.880371 4.692897 5.039129 6.838169 13.650300 19 C 5.869759 4.233039 4.611935 6.140154 12.897468 20 C 5.192173 3.494994 3.581924 5.041586 12.115573 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842606 1.341995 8.896677 23 C 8.440969 7.955050 6.795871 2.303915 7.769464 24 C 8.857030 8.010928 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355436 2.435642 5.383634 26 C 11.270058 10.483535 9.437416 3.713692 4.829004 27 C 12.590352 11.707448 10.706119 4.855403 3.506361 28 C 13.002173 11.894285 11.008969 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792411 9.567240 8.752300 2.829913 4.828921 31 C 14.406688 13.246719 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574157 13.991491 34 H 4.291930 4.220768 3.696760 5.770598 13.117950 35 H 6.711915 5.591529 6.048864 7.762746 14.318775 36 H 6.271082 4.752652 4.175285 2.554831 9.726297 37 H 9.155535 8.850866 7.639641 3.340623 7.706703 38 H 11.113034 10.540836 9.409809 4.073035 5.627614 39 H 13.384815 12.610735 11.561544 5.818419 3.488854 40 H 12.663885 11.238468 10.557856 4.853387 3.490808 41 H 10.203363 8.824277 8.115057 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229450 2.076829 4.559112 11.819208 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344733 3.973151 3.596003 2.563604 1.398168 17 C 4.845669 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729019 5.113389 4.359682 2.798106 19 C 5.075545 5.575839 4.446956 3.866969 2.435109 20 C 4.529555 4.650701 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825158 5.510366 3.564258 2.565715 3.609043 23 C 8.803978 7.155895 5.615629 4.720324 5.829867 24 C 9.012553 7.591862 5.670036 4.785937 5.750576 25 C 10.377628 9.017454 6.990919 6.156748 7.027545 26 C 11.481552 9.980704 8.107879 7.287180 8.231470 27 C 12.749220 11.304553 9.344695 8.548201 9.429063 28 C 13.017580 11.747465 9.605191 8.834267 9.585642 29 C 12.061789 10.948509 8.689412 7.934543 8.580378 30 C 10.717841 9.578538 7.347813 6.561118 7.249649 31 C 14.392048 13.155758 10.978238 10.229297 10.940140 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164425 34 H 4.495499 3.750805 3.837960 2.795647 2.181871 35 H 6.026299 6.686942 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627321 7.870594 6.525839 5.665650 6.792304 38 H 11.451391 9.813129 8.150432 7.331465 8.366449 39 H 13.614515 12.086779 10.224344 9.433991 10.358324 40 H 12.455956 11.492253 9.143959 8.431330 8.956366 41 H 10.017127 9.040515 6.715177 5.953575 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969570 4.268540 2.992966 22 C 4.481327 5.646959 6.067214 5.479315 4.284496 23 C 6.414966 7.602348 8.202048 7.777732 6.647824 24 C 6.527167 7.604942 7.972617 7.379529 6.293723 25 C 7.832806 8.820435 9.069041 8.415446 7.410134 26 C 8.945291 9.968627 10.312205 9.730750 8.717216 27 C 10.172048 11.131831 11.384877 10.759261 9.803848 28 C 10.416310 11.275076 11.357237 10.635648 9.762933 29 C 9.485150 10.280399 10.246932 9.451548 8.620875 30 C 8.160471 9.013467 9.047370 8.270070 7.369423 31 C 11.776171 12.586602 12.607944 11.866744 11.047559 32 H 5.000555 5.241988 5.486655 5.394425 5.087132 33 H 4.300747 5.449099 6.348524 6.246867 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272328 8.465929 9.144891 8.791923 7.676538 38 H 8.983527 10.075280 10.557481 10.066534 9.009343 39 H 11.048860 12.032372 12.346601 11.765133 10.798660 40 H 9.907339 10.605313 10.431485 9.569854 8.831234 41 H 7.503739 8.288953 8.208086 7.354533 6.493001 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805645 9.842526 10.005953 11.351721 33 H 4.647221 5.271737 6.603643 7.213391 8.658369 34 H 3.873503 4.588178 6.223190 6.566496 7.935157 35 H 6.005747 7.061175 9.142896 8.881036 9.915774 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192070 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088108 5.900057 7.096280 43 H 2.770797 3.486515 5.206124 5.385000 6.700213 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487296 13.738765 13.958790 12.959230 11.629349 33 H 9.507350 10.859046 11.417977 10.729578 9.360933 34 H 8.931242 10.212909 10.598089 9.781298 8.437585 35 H 11.153742 12.180376 12.100511 10.974753 9.830278 36 H 6.252469 7.325328 7.314264 6.223366 4.923579 37 H 2.884850 4.218162 5.267004 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300312 9.451344 9.560343 8.541178 7.253259 43 H 7.709364 8.960082 9.317245 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836679 4.164461 0.000000 34 H 11.984370 5.223678 3.852404 0.000000 35 H 13.307588 6.126669 7.329450 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598442 10.681450 7.212192 6.970560 10.069935 38 H 4.576430 12.486844 9.236163 8.839391 11.426748 39 H 2.672284 14.623230 11.575196 11.020768 13.142557 40 H 2.674148 13.303324 11.360263 10.304010 11.101887 41 H 4.593631 10.882836 8.935052 7.895923 8.978545 42 H 10.884174 4.586840 3.829284 4.541557 6.136278 43 H 10.692099 5.131896 2.758262 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061978 8.473788 10.384887 8.879234 43 H 3.314898 6.033933 7.672063 9.782429 9.039678 41 42 43 41 H 0.000000 42 H 6.513149 0.000000 43 H 6.669728 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470423742 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2873 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1951 1834. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 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 0.000000215 0.000000061 0.000000072 2 9 -0.000001532 -0.000000423 0.000000726 3 9 -0.000000536 -0.000000235 -0.000000455 4 8 -0.000000517 -0.000000159 -0.000000017 5 1 -0.000000603 -0.000000155 0.000000276 6 7 -0.000001507 -0.000000532 -0.000000722 7 7 -0.000001223 -0.000000427 -0.000000824 8 7 -0.000000967 -0.000000351 -0.000000720 9 7 0.000000505 0.000000301 0.000000100 10 7 0.000002572 0.000000824 0.000000484 11 6 -0.000001540 -0.000000518 -0.000000807 12 6 -0.000001144 -0.000000398 -0.000000606 13 6 -0.000000607 -0.000000235 -0.000000619 14 6 -0.000000468 -0.000000217 -0.000000319 15 6 -0.000000805 -0.000000106 -0.000000011 16 6 -0.000001057 -0.000000355 0.000000277 17 6 -0.000001237 -0.000000241 0.000000443 18 6 -0.000001076 -0.000000044 0.000000486 19 6 -0.000001018 -0.000001107 0.000000036 20 6 -0.000000937 0.000000101 -0.000000286 21 6 -0.000000077 -0.000000000 -0.000000228 22 6 0.000000167 -0.000000038 0.000000074 23 6 0.000000608 0.000000215 0.000000392 24 6 0.000000748 0.000000179 0.000000308 25 6 0.000001165 0.000000403 0.000000284 26 6 0.000001456 0.000000483 0.000000382 27 6 0.000001822 0.000000539 0.000000461 28 6 0.000001907 0.000000595 0.000000334 29 6 0.000001606 0.000000561 0.000000213 30 6 0.000001252 0.000000368 0.000000177 31 6 0.000002222 0.000000785 0.000000579 32 1 -0.000001796 -0.000000623 -0.000000923 33 1 -0.000001008 -0.000000347 -0.000000519 34 1 -0.000001067 -0.000000318 0.000000395 35 1 -0.000001437 -0.000000457 0.000000491 36 1 -0.000000069 0.000000029 -0.000000217 37 1 0.000000793 0.000000239 0.000000438 38 1 0.000001404 0.000000452 0.000000464 39 1 0.000002033 0.000000668 0.000000592 40 1 0.000001660 0.000000542 0.000000206 41 1 0.000001017 0.000000333 0.000000088 42 1 -0.000000524 -0.000000203 -0.000000786 43 1 -0.000000402 -0.000000187 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000059 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 23 24 25 75 Trust test= 0.00D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00254 0.00354 0.00520 0.00672 Eigenvalues --- 0.01151 0.01497 0.01551 0.01706 0.01798 Eigenvalues --- 0.01830 0.01843 0.01941 0.02069 0.02076 Eigenvalues --- 0.02089 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02188 0.02211 0.02219 0.02279 Eigenvalues --- 0.02385 0.02424 0.02481 0.02487 0.02511 Eigenvalues --- 0.02536 0.03945 0.04801 0.05017 0.05503 Eigenvalues --- 0.05939 0.06333 0.06703 0.07093 0.07406 Eigenvalues --- 0.07735 0.08493 0.09321 0.11184 0.12733 Eigenvalues --- 0.14943 0.15660 0.15810 0.15921 0.15979 Eigenvalues --- 0.15995 0.16004 0.16010 0.16050 0.16093 Eigenvalues --- 0.16216 0.16298 0.18987 0.21491 0.22064 Eigenvalues --- 0.22701 0.23013 0.23191 0.23674 0.23841 Eigenvalues --- 0.23863 0.24093 0.24217 0.24757 0.25010 Eigenvalues --- 0.25141 0.25260 0.25844 0.26123 0.26295 Eigenvalues --- 0.27676 0.28561 0.32054 0.33493 0.34324 Eigenvalues --- 0.34507 0.34737 0.34985 0.35237 0.35344 Eigenvalues --- 0.35367 0.35381 0.35450 0.35548 0.35842 Eigenvalues --- 0.35892 0.36021 0.36471 0.36842 0.40165 Eigenvalues --- 0.40824 0.40883 0.41270 0.42035 0.42550 Eigenvalues --- 0.43306 0.44257 0.44879 0.45714 0.45875 Eigenvalues --- 0.46678 0.46800 0.47002 0.47778 0.48664 Eigenvalues --- 0.49648 0.50953 0.51849 0.52447 0.52568 Eigenvalues --- 0.53642 0.53968 0.54492 0.55786 0.57367 Eigenvalues --- 0.59999 0.66139 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.10891981D-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: 0.13079 0.86921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000993 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 3.34341 0.00000 -0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79257 R23 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 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-0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? 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=-5.176798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357230 7.722665 2 9 0 -0.350049 7.417858 1.469968 3 9 0 2.952524 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980162 6 7 0 5.158024 6.088389 1.631716 7 7 0 4.905985 8.150187 2.525437 8 7 0 4.745917 7.199253 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146817 15.942426 11 6 0 5.151553 7.433781 1.444386 12 6 0 4.894514 5.980122 2.920730 13 6 0 4.414279 7.548989 4.828291 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236251 17 6 0 0.433757 8.105508 2.322836 18 6 0 0.417040 9.501042 2.306720 19 6 0 1.256518 10.198841 3.160283 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769298 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069884 6.427781 12.128668 27 6 0 0.715892 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758877 9.171523 12.542649 30 6 0 1.112118 8.695781 11.291338 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339375 7.900541 0.486723 33 1 0 4.803777 5.067518 3.491695 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996186 1.650164 36 1 0 2.576847 8.920259 6.596040 37 1 0 1.618853 4.621666 9.947169 38 1 0 1.191300 5.359519 11.987062 39 1 0 0.562177 6.197524 14.202292 40 1 0 0.636564 10.236024 12.709964 41 1 0 1.268584 9.385521 10.469694 42 1 0 4.668212 8.597175 4.970398 43 1 0 4.998990 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810323 5.668555 5.611092 4.194196 4.765883 7 N 6.490824 5.410749 3.612638 4.005728 4.648602 8 N 5.286661 5.479100 3.704636 2.858766 3.632384 9 N 2.601584 7.617486 4.740393 4.200518 4.263143 10 N 9.340413 14.577421 11.584341 11.709369 11.636339 11 C 7.241330 5.501685 4.854451 4.595968 5.169868 12 C 5.541087 5.628253 4.973924 3.035201 3.737570 13 C 4.252234 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311338 1.347070 4.090036 4.177303 3.810474 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719215 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697773 22 C 1.769256 6.642178 4.177210 2.860999 2.989368 23 C 1.680854 8.372423 6.592655 4.419034 4.366338 24 C 2.560235 8.511628 6.059291 4.890798 4.877585 25 C 3.989375 9.734754 7.067202 6.350158 6.313073 26 C 4.673062 10.798350 8.420161 7.290216 7.217795 27 C 6.051786 11.973989 9.437427 8.631339 8.551621 28 C 6.758064 12.189806 9.294714 9.125784 9.064915 29 C 6.313454 11.265404 8.093182 8.402050 8.370917 30 C 5.006614 10.011510 6.888798 7.019508 7.004688 31 C 8.181812 13.497651 10.540512 10.550478 10.482169 32 H 8.287284 5.793901 5.429627 5.613589 6.125577 33 H 4.976090 6.014433 5.567993 2.730989 3.430520 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040090 2.585122 4.539369 6.106368 5.797659 36 H 3.755797 6.091022 2.197193 3.374686 3.660568 37 H 2.414109 9.141018 7.660588 5.190281 5.092414 38 H 4.382215 10.826901 8.803290 7.130344 7.041919 39 H 6.736182 12.823160 10.462832 9.411622 9.314514 40 H 7.149969 11.629831 8.228997 9.037218 9.019531 41 H 4.964070 9.353435 5.950253 6.595752 6.614159 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929409 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303566 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639427 12.053813 16 C 4.470673 3.855134 3.565062 5.563122 12.892532 17 C 5.183157 4.477038 4.553478 6.595664 13.669978 18 C 5.880371 4.692896 5.039128 6.838173 13.650309 19 C 5.869760 4.233039 4.611935 6.140157 12.897474 20 C 5.192174 3.494994 3.581925 5.041588 12.115577 21 C 5.764456 4.599149 3.765537 2.377534 9.926272 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440967 7.955048 6.795868 2.303915 7.769464 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383633 26 C 11.270052 10.483530 9.437410 3.713692 4.829004 27 C 12.590347 11.707444 10.706114 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161688 10.889727 10.103579 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291928 4.220766 3.696758 5.770601 13.117956 35 H 6.711915 5.591527 6.048864 7.762752 14.318786 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706702 38 H 11.113025 10.540828 9.409799 4.073034 5.627615 39 H 13.384808 12.610729 11.561537 5.818419 3.488854 40 H 12.663888 11.238472 10.557860 4.853388 3.490808 41 H 10.203366 8.824282 8.115062 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978112 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344731 3.973151 3.596002 2.563604 1.398168 17 C 4.845668 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729019 5.113389 4.359682 2.798106 19 C 5.075545 5.575840 4.446956 3.866968 2.435109 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829869 24 C 9.012551 7.591859 5.670033 4.785937 5.750579 25 C 10.377626 9.017451 6.990916 6.156748 7.027548 26 C 11.481548 9.980697 8.107872 7.287179 8.231475 27 C 12.749216 11.304547 9.344689 8.548200 9.429068 28 C 13.017579 11.747462 9.605188 8.834267 9.585646 29 C 12.061790 10.948509 8.689413 7.934544 8.580379 30 C 10.717842 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229297 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750804 3.837959 2.795647 2.181871 35 H 6.026298 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627319 7.870591 6.525836 5.665650 6.792307 38 H 11.451383 9.813119 8.150422 7.331464 8.366455 39 H 13.614509 12.086771 10.224336 9.433990 10.358330 40 H 12.455960 11.492256 9.143963 8.431331 8.956366 41 H 10.017132 9.040519 6.715183 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268540 2.992966 22 C 4.481329 5.646963 6.067217 5.479317 4.284497 23 C 6.414970 7.602354 8.202053 7.777735 6.647826 24 C 6.527171 7.604948 7.972623 7.379533 6.293726 25 C 7.832811 8.820442 9.069048 8.415451 7.410137 26 C 8.945300 9.968639 10.312217 9.730758 8.717220 27 C 10.172057 11.131844 11.384889 10.759269 9.803853 28 C 10.416316 11.275084 11.357245 10.635654 9.762936 29 C 9.485152 10.280402 10.246935 9.451551 8.620877 30 C 8.160472 9.013469 9.047372 8.270072 7.369424 31 C 11.776178 12.586611 12.607953 11.866751 11.047563 32 H 5.000552 5.241986 5.486654 5.394426 5.087133 33 H 4.300748 5.449100 6.348525 6.246868 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896469 2.686611 37 H 7.272333 8.465935 9.144896 8.791927 7.676540 38 H 8.983539 10.075296 10.557495 10.066544 9.009348 39 H 11.048871 12.032388 12.346616 11.765143 10.798665 40 H 9.907338 10.605313 10.431485 9.569855 8.831235 41 H 7.503736 8.288949 8.208083 7.354531 6.493001 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726680 3.019098 2.506595 1.400874 27 C 7.219033 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005952 11.351720 33 H 4.647220 5.271735 6.603639 7.213387 8.658365 34 H 3.873504 4.588181 6.223195 6.566500 7.935162 35 H 6.005748 7.061179 9.142901 8.881042 9.915782 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088105 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384995 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487292 13.738762 13.958789 12.959232 11.629351 33 H 9.507343 10.859039 11.417973 10.729578 9.360933 34 H 8.931252 10.212918 10.598095 9.781300 8.437587 35 H 11.153756 12.180390 12.100521 10.974757 9.830280 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300305 9.451337 9.560341 8.541180 7.253262 43 H 7.709353 8.960072 9.317240 8.507819 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984376 5.223675 3.852403 0.000000 35 H 13.307599 6.126667 7.329451 4.260472 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598441 10.681448 7.212189 6.970564 10.069941 38 H 4.576430 12.486837 9.236152 8.839403 11.426766 39 H 2.672284 14.623225 11.575187 11.020780 13.142575 40 H 2.674148 13.303328 11.360264 10.304009 11.101887 41 H 4.593631 10.882841 8.935055 7.895920 8.978541 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692094 5.131896 2.758262 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210971 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547977 6.333952 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473777 10.384878 8.879239 43 H 3.314899 6.033928 7.672047 9.782415 9.039682 41 42 43 41 H 0.000000 42 H 6.513157 0.000000 43 H 6.669735 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469573592 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 3162 3041. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 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 0.000000186 0.000000091 0.000000205 2 9 -0.000001544 -0.000000442 0.000000707 3 9 -0.000000517 -0.000000191 -0.000000425 4 8 -0.000000560 -0.000000149 -0.000000017 5 1 -0.000000571 -0.000000161 0.000000269 6 7 -0.000001511 -0.000000533 -0.000000715 7 7 -0.000001215 -0.000000419 -0.000000820 8 7 -0.000000972 -0.000000362 -0.000000720 9 7 0.000000518 0.000000151 0.000000073 10 7 0.000002563 0.000000835 0.000000508 11 6 -0.000001543 -0.000000528 -0.000000810 12 6 -0.000001143 -0.000000396 -0.000000611 13 6 -0.000000592 -0.000000223 -0.000000598 14 6 -0.000000512 -0.000000202 -0.000000203 15 6 -0.000000744 -0.000000255 0.000000040 16 6 -0.000001034 -0.000000313 0.000000280 17 6 -0.000001270 -0.000000364 0.000000450 18 6 -0.000001262 -0.000000383 0.000000315 19 6 -0.000000989 -0.000000261 0.000000041 20 6 -0.000000803 -0.000000267 -0.000000159 21 6 -0.000000128 -0.000000043 -0.000000102 22 6 0.000000189 0.000000057 0.000000011 23 6 0.000000644 0.000000222 0.000000271 24 6 0.000000776 0.000000269 0.000000199 25 6 0.000001166 0.000000378 0.000000270 26 6 0.000001444 0.000000480 0.000000402 27 6 0.000001798 0.000000620 0.000000473 28 6 0.000001889 0.000000614 0.000000390 29 6 0.000001606 0.000000509 0.000000283 30 6 0.000001252 0.000000396 0.000000202 31 6 0.000002272 0.000000721 0.000000414 32 1 -0.000001798 -0.000000621 -0.000000923 33 1 -0.000001007 -0.000000342 -0.000000525 34 1 -0.000001070 -0.000000307 0.000000392 35 1 -0.000001444 -0.000000414 0.000000474 36 1 -0.000000063 -0.000000044 -0.000000233 37 1 0.000000800 0.000000281 0.000000408 38 1 0.000001376 0.000000461 0.000000465 39 1 0.000002013 0.000000668 0.000000567 40 1 0.000001687 0.000000529 0.000000198 41 1 0.000001042 0.000000330 0.000000096 42 1 -0.000000524 -0.000000219 -0.000000797 43 1 -0.000000405 -0.000000173 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000791 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 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 23 24 25 76 DE= 1.36D-12 DEPred=-5.18D-12 R=-2.64D-01 Trust test=-2.64D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00272 0.00326 0.00514 0.00656 Eigenvalues --- 0.01140 0.01490 0.01548 0.01707 0.01797 Eigenvalues --- 0.01813 0.01842 0.01929 0.02069 0.02076 Eigenvalues --- 0.02091 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02186 0.02188 0.02211 0.02219 0.02283 Eigenvalues --- 0.02385 0.02425 0.02482 0.02487 0.02510 Eigenvalues --- 0.02536 0.03923 0.04795 0.05023 0.05505 Eigenvalues --- 0.05882 0.06333 0.06695 0.07128 0.07402 Eigenvalues --- 0.07744 0.08493 0.09312 0.11282 0.12748 Eigenvalues --- 0.15009 0.15619 0.15787 0.15922 0.15960 Eigenvalues --- 0.15995 0.16004 0.16009 0.16050 0.16095 Eigenvalues --- 0.16217 0.16256 0.18867 0.21433 0.22064 Eigenvalues --- 0.22697 0.23015 0.23217 0.23640 0.23794 Eigenvalues --- 0.23844 0.24088 0.24217 0.24711 0.25004 Eigenvalues --- 0.25133 0.25255 0.25843 0.26128 0.26301 Eigenvalues --- 0.27676 0.28565 0.32103 0.33570 0.34277 Eigenvalues --- 0.34519 0.34702 0.34985 0.35237 0.35344 Eigenvalues --- 0.35366 0.35380 0.35450 0.35544 0.35832 Eigenvalues --- 0.35893 0.36021 0.36327 0.36734 0.40108 Eigenvalues --- 0.40772 0.40900 0.41249 0.42039 0.42552 Eigenvalues --- 0.43268 0.44150 0.44751 0.45702 0.45905 Eigenvalues --- 0.46680 0.46788 0.46985 0.47737 0.48719 Eigenvalues --- 0.49686 0.50870 0.51823 0.52429 0.52557 Eigenvalues --- 0.53659 0.54015 0.54508 0.55762 0.57352 Eigenvalues --- 0.60001 0.66164 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.89157720D-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: 0.69014 0.30986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000374 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79257 -0.00000 -0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 -0.00000 -0.00000 1.88520 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 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0.00000 -0.00000 0.00000 2.10977 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 -0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 -0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 -0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 -0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 -0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 -0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 -0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 -0.00000 -0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 -0.00000 -0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 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-3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 -0.00000 -0.00000 0.10055 D46 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 -0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 -0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 -0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 0.00000 0.07033 D59 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 -0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09283 -0.00000 -0.00000 0.00000 -0.00000 -3.09283 D80 0.04958 -0.00000 -0.00000 0.00000 -0.00000 0.04957 D81 0.05905 -0.00000 -0.00000 -0.00000 -0.00000 0.05904 D82 -3.08174 -0.00000 -0.00000 -0.00000 -0.00000 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 -0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.762450D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357230 7.722666 2 9 0 -0.350052 7.417857 1.469973 3 9 0 2.952525 10.149520 4.814063 4 8 0 2.729988 5.925613 5.047768 5 1 0 1.785366 5.732430 4.980162 6 7 0 5.158025 6.088390 1.631715 7 7 0 4.905983 8.150188 2.525435 8 7 0 4.745918 7.199253 3.470935 9 7 0 1.882803 7.727775 8.746260 10 7 0 -0.105434 9.146818 15.942425 11 6 0 5.151552 7.433782 1.444384 12 6 0 4.894516 5.980123 2.920729 13 6 0 4.414280 7.548990 4.828289 14 6 0 2.914481 7.317070 5.135127 15 6 0 2.014348 8.094512 4.123223 16 6 0 1.193764 7.391090 3.236254 17 6 0 0.433754 8.105506 2.322840 18 6 0 0.417037 9.501041 2.306723 19 6 0 1.256516 10.198839 3.160285 20 6 0 2.045253 9.486304 4.024101 21 6 0 2.562814 7.842212 6.470923 22 6 0 2.206210 7.121749 7.593398 23 6 0 1.769299 5.504717 9.340528 24 6 0 1.643069 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069878 6.427781 12.128666 27 6 0 0.715885 6.893175 13.384868 28 6 0 0.558398 8.268918 13.596046 29 6 0 0.758882 9.171524 12.542649 30 6 0 1.112123 8.695782 11.291338 31 6 0 0.192355 8.753059 14.890459 32 1 0 5.339371 7.900542 0.486721 33 1 0 4.803781 5.067519 3.491694 34 1 0 1.168457 6.308342 3.198762 35 1 0 -0.298957 9.996184 1.650169 36 1 0 2.576849 8.920259 6.596041 37 1 0 1.618854 4.621666 9.947169 38 1 0 1.191289 5.359519 11.987059 39 1 0 0.562166 6.197524 14.202288 40 1 0 0.636572 10.236025 12.709965 41 1 0 1.268593 9.385522 10.469696 42 1 0 4.668213 8.597176 4.970397 43 1 0 4.998993 6.932068 5.514898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060332 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799024 4.440957 4.571710 0.966541 0.000000 6 N 6.810324 5.668558 5.611091 4.194196 4.765883 7 N 6.490824 5.410750 3.612636 4.005728 4.648601 8 N 5.286662 5.479101 3.704636 2.858765 3.632384 9 N 2.601584 7.617483 4.740393 4.200518 4.263143 10 N 9.340413 14.577415 11.584341 11.709369 11.636338 11 C 7.241330 5.501686 4.854450 4.595968 5.169868 12 C 5.541088 5.628256 4.973923 3.035202 3.737571 13 C 4.252236 5.830468 2.983234 2.349546 3.199086 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027747 2.346025 3.632033 2.790912 2.478379 17 C 6.311336 1.347070 4.090036 4.177303 3.810473 18 C 7.048743 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898385 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642176 4.177210 2.860999 2.989367 23 C 1.680854 8.372419 6.592655 4.419034 4.366337 24 C 2.560235 8.511623 6.059292 4.890799 4.877584 25 C 3.989376 9.734749 7.067202 6.350158 6.313072 26 C 4.673062 10.798343 8.420162 7.290216 7.217794 27 C 6.051786 11.973982 9.437427 8.631339 8.551619 28 C 6.758064 12.189800 9.294715 9.125784 9.064914 29 C 6.313454 11.265401 8.093182 8.402050 8.370917 30 C 5.006615 10.011507 6.888798 7.019508 7.004688 31 C 8.181812 13.497645 10.540512 10.550478 10.482169 32 H 8.287284 5.793903 5.429625 5.613589 6.125576 33 H 4.976091 6.014436 5.567992 2.730990 3.430521 34 H 4.736632 2.554526 4.532852 2.450242 1.971202 35 H 8.040087 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141013 7.660589 5.190281 5.092414 38 H 4.382215 10.826892 8.803291 7.130345 7.041917 39 H 6.736182 12.823152 10.462833 9.411622 9.314512 40 H 7.149969 11.629829 8.228997 9.037218 9.019531 41 H 4.964070 9.353435 5.950252 6.595752 6.614160 42 H 4.915408 6.231111 2.319008 3.301507 4.064194 43 H 3.896824 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551669 14.356991 13.522821 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786863 14.303567 13 C 3.592297 2.430298 1.440386 4.668065 12.103920 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639425 12.053811 16 C 4.470675 3.855135 3.565063 5.563119 12.892528 17 C 5.183159 4.477038 4.553479 6.595661 13.669973 18 C 5.880373 4.692896 5.039130 6.838170 13.650304 19 C 5.869761 4.233039 4.611935 6.140155 12.897471 20 C 5.192175 3.494994 3.581925 5.041587 12.115575 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440968 7.955048 6.795870 2.303915 7.769464 24 C 8.857029 8.010927 6.990616 1.335865 6.853910 25 C 10.280151 9.321202 8.355435 2.435642 5.383634 26 C 11.270054 10.483532 9.437413 3.713692 4.829004 27 C 12.590349 11.707445 10.706116 4.855403 3.506361 28 C 13.002172 11.894284 11.008968 5.056412 2.591694 29 C 12.161689 10.889727 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406687 13.246718 12.391722 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574156 13.991489 34 H 4.291930 4.220766 3.696760 5.770599 13.117953 35 H 6.711918 5.591528 6.048865 7.762748 14.318779 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155533 8.850865 7.639640 3.340623 7.706702 38 H 11.113028 10.540831 9.409803 4.073034 5.627615 39 H 13.384811 12.610732 11.561540 5.818419 3.488854 40 H 12.663887 11.238471 10.557859 4.853388 3.490808 41 H 10.203365 8.824281 8.115061 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229451 2.076829 4.559111 11.819205 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561604 0.000000 16 C 4.344732 3.973153 3.596002 2.563604 1.398168 17 C 4.845669 4.977260 4.736198 3.832049 2.395783 18 C 5.237635 5.729021 5.113389 4.359682 2.798106 19 C 5.075545 5.575841 4.446956 3.866968 2.435108 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510366 3.564258 2.565715 3.609043 23 C 8.803977 7.155894 5.615628 4.720324 5.829868 24 C 9.012552 7.591861 5.670034 4.785938 5.750577 25 C 10.377627 9.017453 6.990917 6.156748 7.027547 26 C 11.481549 9.980700 8.107875 7.287179 8.231472 27 C 12.749217 11.304549 9.344691 8.548200 9.429066 28 C 13.017580 11.747463 9.605190 8.834267 9.585644 29 C 12.061790 10.948510 8.689413 7.934544 8.580378 30 C 10.717842 9.578539 7.347815 6.561119 7.249649 31 C 14.392048 13.155757 10.978237 10.229297 10.940142 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495497 3.750806 3.837960 2.795647 2.181871 35 H 6.026300 6.686944 6.189007 5.445068 3.883778 36 H 5.947963 5.246322 2.895078 2.195103 2.667038 37 H 9.627320 7.870592 6.525838 5.665650 6.792305 38 H 11.451386 9.813123 8.150426 7.331464 8.366452 39 H 13.614511 12.086774 10.224339 9.433991 10.358328 40 H 12.455959 11.492256 9.143963 8.431331 8.956366 41 H 10.017131 9.040518 6.715182 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481328 5.646961 6.067215 5.479315 4.284496 23 C 6.414967 7.602350 8.202050 7.777733 6.647825 24 C 6.527169 7.604945 7.972619 7.379530 6.293724 25 C 7.832808 8.820438 9.069044 8.415448 7.410136 26 C 8.945296 9.968633 10.312211 9.730754 8.717218 27 C 10.172053 11.131838 11.384883 10.759265 9.803851 28 C 10.416312 11.275079 11.357240 10.635650 9.762934 29 C 9.485150 10.280399 10.246932 9.451548 8.620876 30 C 8.160470 9.013466 9.047369 8.270070 7.369423 31 C 11.776174 12.586606 12.607948 11.866747 11.047561 32 H 5.000553 5.241986 5.486655 5.394426 5.087133 33 H 4.300750 5.449103 6.348527 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272330 8.465931 9.144893 8.791924 7.676538 38 H 8.983534 10.075289 10.557489 10.066539 9.009346 39 H 11.048866 12.032381 12.346609 11.765138 10.798663 40 H 9.907337 10.605311 10.431483 9.569854 8.831234 41 H 7.503736 8.288948 8.208082 7.354530 6.493000 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459000 5.692767 6.155187 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506595 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549002 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842525 10.005952 11.351720 33 H 4.647221 5.271737 6.603641 7.213389 8.658367 34 H 3.873504 4.588179 6.223192 6.566498 7.935159 35 H 6.005747 7.061176 9.142898 8.881038 9.915777 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202629 4.841464 2.712804 2.746674 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088107 5.900056 7.096279 43 H 2.770797 3.486514 5.206122 5.384997 6.700211 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487293 13.738763 13.958789 12.959232 11.629351 33 H 9.507346 10.859042 11.417975 10.729579 9.360934 34 H 8.931247 10.212914 10.598091 9.781298 8.437585 35 H 11.153749 12.180383 12.100515 10.974753 9.830276 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884849 4.218161 5.267003 5.308228 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300308 9.451340 9.560342 8.541180 7.253262 43 H 7.709357 8.960076 9.317242 8.507820 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836677 4.164461 0.000000 34 H 11.984373 5.223676 3.852406 0.000000 35 H 13.307592 6.126669 7.329453 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821470 37 H 6.598441 10.681449 7.212191 6.970562 10.069937 38 H 4.576430 12.486840 9.236156 8.839398 11.426758 39 H 2.672284 14.623227 11.575191 11.020774 13.142566 40 H 2.674148 13.303327 11.360264 10.304008 11.101884 41 H 4.593631 10.882839 8.935055 7.895920 8.978539 42 H 10.884173 4.586840 3.829284 4.541557 6.136278 43 H 10.692096 5.131896 2.758261 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210970 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547976 6.333952 4.960909 4.306049 0.000000 41 H 4.114998 4.805210 4.303147 4.959296 2.478228 42 H 2.668502 7.061977 8.473781 10.384882 8.879238 43 H 3.314898 6.033931 7.672053 9.782421 9.039682 41 42 43 41 H 0.000000 42 H 6.513155 0.000000 43 H 6.669733 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6469906535 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3199 1140. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 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 0.000000196 0.000000091 0.000000137 2 9 -0.000001528 -0.000000428 0.000000722 3 9 -0.000000528 -0.000000207 -0.000000431 4 8 -0.000000535 -0.000000149 -0.000000008 5 1 -0.000000593 -0.000000163 0.000000270 6 7 -0.000001507 -0.000000520 -0.000000717 7 7 -0.000001217 -0.000000434 -0.000000812 8 7 -0.000000973 -0.000000355 -0.000000698 9 7 0.000000514 0.000000284 0.000000059 10 7 0.000002550 0.000000853 0.000000563 11 6 -0.000001530 -0.000000534 -0.000000827 12 6 -0.000001161 -0.000000388 -0.000000624 13 6 -0.000000593 -0.000000228 -0.000000634 14 6 -0.000000473 -0.000000215 -0.000000246 15 6 -0.000000789 -0.000000155 -0.000000006 16 6 -0.000001050 -0.000000350 0.000000277 17 6 -0.000001258 -0.000000280 0.000000438 18 6 -0.000001154 -0.000000160 0.000000423 19 6 -0.000001013 -0.000000800 0.000000026 20 6 -0.000000889 -0.000000035 -0.000000245 21 6 -0.000000099 -0.000000016 -0.000000173 22 6 0.000000178 -0.000000032 0.000000027 23 6 0.000000638 0.000000191 0.000000330 24 6 0.000000776 0.000000175 0.000000260 25 6 0.000001159 0.000000398 0.000000269 26 6 0.000001434 0.000000445 0.000000493 27 6 0.000001790 0.000000784 0.000000522 28 6 0.000001858 0.000000653 0.000000507 29 6 0.000001568 0.000000410 0.000000410 30 6 0.000001226 0.000000468 0.000000233 31 6 0.000002359 0.000000605 0.000000105 32 1 -0.000001794 -0.000000621 -0.000000918 33 1 -0.000001010 -0.000000349 -0.000000520 34 1 -0.000001066 -0.000000311 0.000000392 35 1 -0.000001425 -0.000000445 0.000000486 36 1 -0.000000066 0.000000001 -0.000000229 37 1 0.000000791 0.000000251 0.000000431 38 1 0.000001401 0.000000443 0.000000455 39 1 0.000002044 0.000000669 0.000000535 40 1 0.000001676 0.000000509 0.000000165 41 1 0.000001026 0.000000331 0.000000067 42 1 -0.000000529 -0.000000208 -0.000000787 43 1 -0.000000403 -0.000000180 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000794 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 0.000000048 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 23 24 25 77 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00253 0.00346 0.00522 0.00677 Eigenvalues --- 0.01154 0.01497 0.01551 0.01706 0.01798 Eigenvalues --- 0.01828 0.01844 0.01946 0.02069 0.02076 Eigenvalues --- 0.02090 0.02131 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02188 0.02211 0.02219 0.02280 Eigenvalues --- 0.02386 0.02426 0.02482 0.02489 0.02511 Eigenvalues --- 0.02538 0.03947 0.04803 0.05019 0.05504 Eigenvalues --- 0.05953 0.06343 0.06702 0.07087 0.07407 Eigenvalues --- 0.07738 0.08493 0.09328 0.11147 0.12729 Eigenvalues --- 0.14933 0.15656 0.15815 0.15922 0.15973 Eigenvalues --- 0.15995 0.16006 0.16010 0.16050 0.16093 Eigenvalues --- 0.16218 0.16293 0.19004 0.21492 0.22064 Eigenvalues --- 0.22703 0.23012 0.23191 0.23671 0.23848 Eigenvalues --- 0.23861 0.24098 0.24229 0.24759 0.25013 Eigenvalues --- 0.25139 0.25265 0.25843 0.26152 0.26313 Eigenvalues --- 0.27685 0.28564 0.32075 0.33476 0.34325 Eigenvalues --- 0.34497 0.34744 0.34985 0.35239 0.35346 Eigenvalues --- 0.35365 0.35378 0.35451 0.35549 0.35843 Eigenvalues --- 0.35893 0.36018 0.36484 0.36848 0.40111 Eigenvalues --- 0.40768 0.40874 0.41254 0.42069 0.42556 Eigenvalues --- 0.43304 0.44207 0.44932 0.45714 0.45953 Eigenvalues --- 0.46680 0.46803 0.47019 0.47791 0.48662 Eigenvalues --- 0.49651 0.50890 0.51854 0.52441 0.52603 Eigenvalues --- 0.53707 0.54008 0.54494 0.55742 0.57346 Eigenvalues --- 0.59990 0.66041 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.25610080D-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: 0.32893 0.67107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000334 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 3.34341 -0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79258 0.00000 -0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 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1.95703 A23 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 -0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84590 A27 2.09313 0.00000 -0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 -0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 -0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 -0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 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2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 0.00000 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0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 -0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 -0.00000 -0.00000 0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 -0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 -0.00000 0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 -0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16561 -0.00000 -0.00000 0.00000 -0.00000 1.16561 D39 -0.04181 -0.00000 -0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 -0.00000 -0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 -0.00000 -0.00000 2.00508 D42 -1.08076 0.00000 -0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 -0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94695 0.00000 0.00000 0.00000 0.00000 -1.94695 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00000 0.00000 0.00000 2.23851 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 -0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 -0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 -0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05394 D61 0.05282 0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 -0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D76 3.13502 0.00000 -0.00000 0.00000 0.00000 3.13502 D77 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-0.00000 -0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.493794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357230 7.722666 2 9 0 -0.350048 7.417857 1.469967 3 9 0 2.952523 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980162 6 7 0 5.158024 6.088390 1.631716 7 7 0 4.905985 8.150188 2.525438 8 7 0 4.745917 7.199253 3.470936 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105430 9.146817 15.942427 11 6 0 5.151554 7.433781 1.444387 12 6 0 4.894514 5.980123 2.920730 13 6 0 4.414278 7.548989 4.828291 14 6 0 2.914478 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391090 3.236251 17 6 0 0.433757 8.105507 2.322835 18 6 0 0.417040 9.501041 2.306719 19 6 0 1.256517 10.198840 3.160283 20 6 0 2.045252 9.486304 4.024100 21 6 0 2.562811 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769299 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069883 6.427781 12.128668 27 6 0 0.715891 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758879 9.171524 12.542650 30 6 0 1.112119 8.695781 11.291339 31 6 0 0.192358 8.753058 14.890460 32 1 0 5.339375 7.900541 0.486724 33 1 0 4.803777 5.067519 3.491695 34 1 0 1.168458 6.308343 3.198759 35 1 0 -0.298952 9.996185 1.650163 36 1 0 2.576846 8.920259 6.596040 37 1 0 1.618854 4.621666 9.947169 38 1 0 1.191297 5.359519 11.987061 39 1 0 0.562174 6.197524 14.202291 40 1 0 0.636567 10.236024 12.709965 41 1 0 1.268587 9.385521 10.469695 42 1 0 4.668211 8.597175 4.970399 43 1 0 4.998990 6.932068 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810323 5.668554 5.611092 4.194196 4.765883 7 N 6.490823 5.410749 3.612638 4.005729 4.648603 8 N 5.286661 5.479099 3.704636 2.858766 3.632384 9 N 2.601584 7.617487 4.740393 4.200518 4.263143 10 N 9.340413 14.577422 11.584341 11.709369 11.636339 11 C 7.241330 5.501684 4.854451 4.595968 5.169869 12 C 5.541086 5.628252 4.973924 3.035201 3.737571 13 C 4.252234 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523135 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629336 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697772 22 C 1.769256 6.642178 4.177210 2.860999 2.989367 23 C 1.680854 8.372424 6.592655 4.419034 4.366338 24 C 2.560235 8.511628 6.059291 4.890799 4.877585 25 C 3.989376 9.734755 7.067202 6.350158 6.313073 26 C 4.673062 10.798350 8.420161 7.290216 7.217795 27 C 6.051786 11.973990 9.437427 8.631339 8.551620 28 C 6.758064 12.189807 9.294714 9.125784 9.064915 29 C 6.313454 11.265406 8.093182 8.402050 8.370917 30 C 5.006615 10.011512 6.888798 7.019508 7.004688 31 C 8.181812 13.497652 10.540512 10.550478 10.482169 32 H 8.287284 5.793901 5.429626 5.613590 6.125578 33 H 4.976089 6.014432 5.567992 2.730989 3.430520 34 H 4.736635 2.554526 4.532852 2.450242 1.971204 35 H 8.040090 2.585122 4.539369 6.106368 5.797660 36 H 3.755797 6.091022 2.197193 3.374686 3.660568 37 H 2.414109 9.141019 7.660588 5.190281 5.092414 38 H 4.382215 10.826901 8.803291 7.130345 7.041918 39 H 6.736182 12.823161 10.462832 9.411622 9.314514 40 H 7.149969 11.629834 8.228997 9.037218 9.019531 41 H 4.964070 9.353438 5.950252 6.595752 6.614159 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896821 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929409 6.025430 0.000000 10 N 15.551667 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103918 14 C 4.337861 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639427 12.053813 16 C 4.470672 3.855134 3.565062 5.563122 12.892532 17 C 5.183156 4.477038 4.553478 6.595665 13.669979 18 C 5.880370 4.692896 5.039128 6.838174 13.650311 19 C 5.869759 4.233039 4.611935 6.140158 12.897475 20 C 5.192174 3.494994 3.581925 5.041588 12.115577 21 C 5.764456 4.599149 3.765537 2.377534 9.926272 22 C 6.732213 5.833584 4.842605 1.341995 8.896676 23 C 8.440967 7.955047 6.795868 2.303915 7.769463 24 C 8.857028 8.010927 6.990615 1.335865 6.853909 25 C 10.280150 9.321201 8.355433 2.435642 5.383633 26 C 11.270052 10.483530 9.437411 3.713692 4.829003 27 C 12.590347 11.707444 10.706114 4.855403 3.506361 28 C 13.002171 11.894283 11.008967 5.056412 2.591694 29 C 12.161688 10.889727 10.103579 4.214284 3.508009 30 C 10.792411 9.567242 8.752301 2.829914 4.828921 31 C 14.406686 13.246717 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434046 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291928 4.220766 3.696758 5.770602 13.117957 35 H 6.711914 5.591527 6.048864 7.762752 14.318787 36 H 6.271083 4.752653 4.175286 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706702 38 H 11.113026 10.540829 9.409800 4.073034 5.627614 39 H 13.384808 12.610729 11.561537 5.818419 3.488854 40 H 12.663887 11.238472 10.557859 4.853388 3.490808 41 H 10.203366 8.824282 8.115062 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978112 43 H 3.976958 3.229450 2.076829 4.559109 11.819202 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344731 3.973150 3.596002 2.563604 1.398168 17 C 4.845667 4.977257 4.736198 3.832049 2.395783 18 C 5.237633 5.729018 5.113389 4.359682 2.798106 19 C 5.075545 5.575839 4.446955 3.866968 2.435108 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829869 24 C 9.012551 7.591859 5.670033 4.785937 5.750579 25 C 10.377626 9.017451 6.990916 6.156748 7.027549 26 C 11.481548 9.980697 8.107873 7.287179 8.231475 27 C 12.749216 11.304547 9.344689 8.548200 9.429068 28 C 13.017579 11.747461 9.605188 8.834267 9.585646 29 C 12.061790 10.948509 8.689413 7.934544 8.580380 30 C 10.717842 9.578538 7.347814 6.561119 7.249651 31 C 14.392047 13.155755 10.978235 10.229297 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164425 34 H 4.495496 3.750803 3.837959 2.795647 2.181871 35 H 6.026298 6.686941 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627319 7.870590 6.525836 5.665650 6.792307 38 H 11.451384 9.813120 8.150422 7.331464 8.366455 39 H 13.614509 12.086771 10.224336 9.433990 10.358330 40 H 12.455959 11.492255 9.143962 8.431331 8.956367 41 H 10.017131 9.040518 6.715182 5.953576 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268540 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414971 7.602355 8.202054 7.777736 6.647827 24 C 6.527172 7.604949 7.972624 7.379533 6.293726 25 C 7.832812 8.820443 9.069049 8.415451 7.410137 26 C 8.945300 9.968640 10.312217 9.730758 8.717221 27 C 10.172058 11.131844 11.384890 10.759270 9.803853 28 C 10.416316 11.275085 11.357246 10.635654 9.762936 29 C 9.485153 10.280404 10.246937 9.451552 8.620878 30 C 8.160473 9.013471 9.047374 8.270073 7.369425 31 C 11.776178 12.586612 12.607954 11.866751 11.047563 32 H 5.000552 5.241985 5.486654 5.394425 5.087133 33 H 4.300747 5.449099 6.348524 6.246867 5.236275 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272334 8.465936 9.144897 8.791927 7.676540 38 H 8.983539 10.075295 10.557495 10.066544 9.009348 39 H 11.048871 12.032388 12.346616 11.765143 10.798665 40 H 9.907340 10.605315 10.431487 9.569857 8.831236 41 H 7.503738 8.288951 8.208085 7.354533 6.493002 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506595 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805644 9.842524 10.005952 11.351720 33 H 4.647220 5.271735 6.603639 7.213387 8.658365 34 H 3.873505 4.588181 6.223195 6.566501 7.935163 35 H 6.005748 7.061179 9.142902 8.881043 9.915783 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384995 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401618 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487292 13.738762 13.958789 12.959232 11.629351 33 H 9.507343 10.859040 11.417973 10.729577 9.360933 34 H 8.931252 10.212919 10.598095 9.781301 8.437588 35 H 11.153756 12.180391 12.100522 10.974759 9.830282 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300305 9.451337 9.560340 8.541179 7.253261 43 H 7.709353 8.960072 9.317239 8.507818 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984377 5.223676 3.852402 0.000000 35 H 13.307600 6.126667 7.329450 4.260472 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821472 37 H 6.598441 10.681448 7.212188 6.970565 10.069943 38 H 4.576430 12.486838 9.236153 8.839403 11.426766 39 H 2.672283 14.623225 11.575188 11.020780 13.142575 40 H 2.674148 13.303327 11.360264 10.304011 11.101889 41 H 4.593630 10.882840 8.935055 7.895921 8.978543 42 H 10.884171 4.586840 3.829284 4.541556 6.136277 43 H 10.692093 5.131896 2.758262 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210971 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547976 6.333952 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473777 10.384878 8.879238 43 H 3.314899 6.033928 7.672048 9.782416 9.039681 41 42 43 41 H 0.000000 42 H 6.513156 0.000000 43 H 6.669733 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469599011 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2304 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2839 1371. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 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 0.000000177 0.000000080 0.000000225 2 9 -0.000001540 -0.000000441 0.000000708 3 9 -0.000000522 -0.000000182 -0.000000429 4 8 -0.000000561 -0.000000161 -0.000000013 5 1 -0.000000570 -0.000000164 0.000000267 6 7 -0.000001508 -0.000000516 -0.000000718 7 7 -0.000001222 -0.000000434 -0.000000816 8 7 -0.000000973 -0.000000352 -0.000000703 9 7 0.000000515 0.000000110 0.000000087 10 7 0.000002571 0.000000822 0.000000474 11 6 -0.000001540 -0.000000537 -0.000000826 12 6 -0.000001145 -0.000000393 -0.000000613 13 6 -0.000000586 -0.000000220 -0.000000609 14 6 -0.000000518 -0.000000177 -0.000000181 15 6 -0.000000739 -0.000000293 0.000000034 16 6 -0.000001031 -0.000000297 0.000000287 17 6 -0.000001281 -0.000000395 0.000000450 18 6 -0.000001306 -0.000000450 0.000000276 19 6 -0.000000991 -0.000000088 0.000000035 20 6 -0.000000760 -0.000000339 -0.000000122 21 6 -0.000000133 -0.000000052 -0.000000091 22 6 0.000000190 0.000000077 0.000000012 23 6 0.000000647 0.000000232 0.000000263 24 6 0.000000784 0.000000296 0.000000180 25 6 0.000001165 0.000000373 0.000000268 26 6 0.000001451 0.000000482 0.000000369 27 6 0.000001816 0.000000506 0.000000444 28 6 0.000001902 0.000000595 0.000000344 29 6 0.000001627 0.000000569 0.000000185 30 6 0.000001262 0.000000374 0.000000175 31 6 0.000002216 0.000000797 0.000000616 32 1 -0.000001799 -0.000000621 -0.000000919 33 1 -0.000001005 -0.000000348 -0.000000522 34 1 -0.000001069 -0.000000302 0.000000390 35 1 -0.000001437 -0.000000405 0.000000476 36 1 -0.000000061 -0.000000055 -0.000000237 37 1 0.000000800 0.000000293 0.000000400 38 1 0.000001381 0.000000474 0.000000474 39 1 0.000002017 0.000000663 0.000000589 40 1 0.000001673 0.000000550 0.000000208 41 1 0.000001029 0.000000324 0.000000106 42 1 -0.000000525 -0.000000222 -0.000000795 43 1 -0.000000404 -0.000000172 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000792 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 0.000000022 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 23 24 25 78 DE= 2.32D-11 DEPred=-1.49D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 7.79D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00266 0.00334 0.00515 0.00654 Eigenvalues --- 0.01141 0.01493 0.01550 0.01707 0.01798 Eigenvalues --- 0.01816 0.01842 0.01929 0.02069 0.02076 Eigenvalues --- 0.02091 0.02132 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02219 0.02282 Eigenvalues --- 0.02387 0.02426 0.02484 0.02489 0.02511 Eigenvalues --- 0.02537 0.03929 0.04794 0.05026 0.05506 Eigenvalues --- 0.05891 0.06332 0.06692 0.07125 0.07398 Eigenvalues --- 0.07746 0.08493 0.09318 0.11276 0.12744 Eigenvalues --- 0.15006 0.15626 0.15788 0.15923 0.15963 Eigenvalues --- 0.15995 0.16005 0.16009 0.16052 0.16094 Eigenvalues --- 0.16218 0.16269 0.18884 0.21435 0.22065 Eigenvalues --- 0.22699 0.23021 0.23215 0.23647 0.23803 Eigenvalues --- 0.23842 0.24093 0.24226 0.24718 0.25008 Eigenvalues --- 0.25134 0.25261 0.25844 0.26156 0.26316 Eigenvalues --- 0.27679 0.28574 0.32101 0.33584 0.34289 Eigenvalues --- 0.34507 0.34721 0.34986 0.35238 0.35346 Eigenvalues --- 0.35364 0.35379 0.35451 0.35545 0.35833 Eigenvalues --- 0.35896 0.36021 0.36376 0.36742 0.40133 Eigenvalues --- 0.40770 0.40878 0.41317 0.42071 0.42558 Eigenvalues --- 0.43278 0.44172 0.44766 0.45706 0.45911 Eigenvalues --- 0.46684 0.46799 0.46992 0.47754 0.48747 Eigenvalues --- 0.49677 0.50826 0.51830 0.52437 0.52580 Eigenvalues --- 0.53679 0.54042 0.54505 0.55738 0.57349 Eigenvalues --- 0.60003 0.66181 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.23164003D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05933573D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 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2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18778 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 -0.00000 -0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00912 -0.00000 0.00000 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0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00000 -0.00000 0.10055 D46 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00315 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09283 -0.00000 0.00000 -0.00000 -0.00000 -3.09283 D80 0.04957 -0.00000 0.00000 -0.00000 -0.00000 0.04957 D81 0.05904 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0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.261227D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357230 7.722665 2 9 0 -0.350055 7.417857 1.469976 3 9 0 2.952527 10.149519 4.814063 4 8 0 2.729990 5.925613 5.047768 5 1 0 1.785367 5.732430 4.980162 6 7 0 5.158024 6.088390 1.631714 7 7 0 4.905983 8.150188 2.525434 8 7 0 4.745919 7.199253 3.470934 9 7 0 1.882805 7.727775 8.746260 10 7 0 -0.105437 9.146818 15.942424 11 6 0 5.151551 7.433781 1.444383 12 6 0 4.894516 5.980123 2.920728 13 6 0 4.414282 7.548990 4.828289 14 6 0 2.914483 7.317070 5.135127 15 6 0 2.014348 8.094511 4.123224 16 6 0 1.193764 7.391089 3.236256 17 6 0 0.433753 8.105506 2.322843 18 6 0 0.417036 9.501041 2.306726 19 6 0 1.256516 10.198840 3.160287 20 6 0 2.045253 9.486303 4.024102 21 6 0 2.562816 7.842212 6.470924 22 6 0 2.206212 7.121749 7.593398 23 6 0 1.769299 5.504717 9.340528 24 6 0 1.643070 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069877 6.427781 12.128666 27 6 0 0.715884 6.893175 13.384867 28 6 0 0.558397 8.268919 13.596045 29 6 0 0.758881 9.171524 12.542649 30 6 0 1.112123 8.695782 11.291338 31 6 0 0.192353 8.753059 14.890458 32 1 0 5.339369 7.900541 0.486719 33 1 0 4.803783 5.067519 3.491694 34 1 0 1.168456 6.308342 3.198764 35 1 0 -0.298958 9.996184 1.650173 36 1 0 2.576852 8.920259 6.596041 37 1 0 1.618854 4.621667 9.947168 38 1 0 1.191288 5.359519 11.987058 39 1 0 0.562164 6.197524 14.202287 40 1 0 0.636571 10.236025 12.709965 41 1 0 1.268594 9.385522 10.469696 42 1 0 4.668214 8.597176 4.970396 43 1 0 4.998995 6.932069 5.514897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060330 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799025 4.440956 4.571710 0.966541 0.000000 6 N 6.810324 5.668560 5.611091 4.194196 4.765882 7 N 6.490824 5.410751 3.612636 4.005728 4.648600 8 N 5.286663 5.479102 3.704635 2.858765 3.632383 9 N 2.601584 7.617480 4.740393 4.200518 4.263143 10 N 9.340413 14.577410 11.584341 11.709369 11.636338 11 C 7.241331 5.501688 4.854450 4.595967 5.169866 12 C 5.541089 5.628258 4.973923 3.035202 3.737570 13 C 4.252236 5.830468 2.983234 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463949 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478378 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064262 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642174 4.177210 2.860999 2.989368 23 C 1.680854 8.372415 6.592655 4.419034 4.366337 24 C 2.560235 8.511620 6.059291 4.890798 4.877584 25 C 3.989375 9.734745 7.067202 6.350158 6.313073 26 C 4.673061 10.798339 8.420161 7.290216 7.217794 27 C 6.051785 11.973978 9.437427 8.631339 8.551619 28 C 6.758063 12.189796 9.294714 9.125784 9.064914 29 C 6.313454 11.265397 8.093182 8.402050 8.370917 30 C 5.006614 10.011503 6.888797 7.019508 7.004688 31 C 8.181812 13.497640 10.540512 10.550478 10.482169 32 H 8.287284 5.793904 5.429625 5.613588 6.125575 33 H 4.976092 6.014438 5.567992 2.730991 3.430521 34 H 4.736631 2.554526 4.532852 2.450242 1.971201 35 H 8.040085 2.585122 4.539369 6.106368 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141010 7.660588 5.190281 5.092413 38 H 4.382215 10.826888 8.803291 7.130344 7.041917 39 H 6.736182 12.823147 10.462832 9.411622 9.314512 40 H 7.149969 11.629825 8.228997 9.037218 9.019532 41 H 4.964070 9.353431 5.950252 6.595752 6.614161 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896825 6.723816 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551670 14.356992 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516559 12 C 1.320120 2.205804 1.345766 6.786863 14.303568 13 C 3.592297 2.430298 1.440386 4.668066 12.103921 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484958 3.304177 2.947617 4.639424 12.053809 16 C 4.470676 3.855135 3.565064 5.563118 12.892526 17 C 5.183161 4.477039 4.553480 6.595659 13.669969 18 C 5.880374 4.692897 5.039130 6.838168 13.650300 19 C 5.869762 4.233039 4.611936 6.140154 12.897468 20 C 5.192175 3.494994 3.581925 5.041586 12.115573 21 C 5.764456 4.599148 3.765538 2.377534 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440968 7.955049 6.795870 2.303915 7.769464 24 C 8.857029 8.010928 6.990616 1.335865 6.853910 25 C 10.280151 9.321203 8.355435 2.435642 5.383634 26 C 11.270055 10.483532 9.437414 3.713692 4.829004 27 C 12.590350 11.707446 10.706117 4.855403 3.506361 28 C 13.002173 11.894285 11.008969 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752303 2.829914 4.828921 31 C 14.406688 13.246719 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151091 3.232174 2.132621 6.574157 13.991490 34 H 4.291932 4.220767 3.696761 5.770597 13.117950 35 H 6.711919 5.591529 6.048866 7.762746 14.318775 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155533 8.850866 7.639640 3.340623 7.706702 38 H 11.113029 10.540831 9.409803 4.073034 5.627615 39 H 13.384811 12.610732 11.561541 5.818419 3.488854 40 H 12.663888 11.238472 10.557860 4.853388 3.490808 41 H 10.203366 8.824281 8.115062 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978115 43 H 3.976958 3.229451 2.076829 4.559112 11.819207 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561604 0.000000 16 C 4.344733 3.973154 3.596003 2.563604 1.398168 17 C 4.845670 4.977261 4.736199 3.832049 2.395783 18 C 5.237636 5.729022 5.113390 4.359682 2.798106 19 C 5.075546 5.575842 4.446956 3.866969 2.435109 20 C 4.529556 4.650703 3.164205 2.587569 1.395660 21 C 5.668727 4.637682 2.492419 1.477767 2.424080 22 C 6.825157 5.510366 3.564258 2.565715 3.609042 23 C 8.803977 7.155894 5.615629 4.720324 5.829866 24 C 9.012552 7.591861 5.670035 4.785937 5.750576 25 C 10.377627 9.017453 6.990918 6.156748 7.027545 26 C 11.481550 9.980700 8.107876 7.287179 8.231471 27 C 12.749218 11.304550 9.344692 8.548200 9.429064 28 C 13.017580 11.747464 9.605191 8.834267 9.585643 29 C 12.061791 10.948511 8.689414 7.934544 8.580377 30 C 10.717842 9.578540 7.347816 6.561119 7.249648 31 C 14.392049 13.155757 10.978238 10.229297 10.940141 32 H 1.081786 3.132140 4.452932 5.275245 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164428 34 H 4.495498 3.750808 3.837961 2.795647 2.181871 35 H 6.026301 6.686945 6.189007 5.445068 3.883778 36 H 5.947963 5.246322 2.895077 2.195103 2.667038 37 H 9.627320 7.870593 6.525839 5.665650 6.792304 38 H 11.451386 9.813124 8.150427 7.331464 8.366451 39 H 13.614512 12.086775 10.224340 9.433991 10.358326 40 H 12.455960 11.492256 9.143964 8.431331 8.956364 41 H 10.017131 9.040518 6.715182 5.953576 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268539 2.992966 22 C 4.481326 5.646959 6.067214 5.479314 4.284496 23 C 6.414965 7.602348 8.202047 7.777731 6.647824 24 C 6.527167 7.604942 7.972617 7.379528 6.293723 25 C 7.832806 8.820435 9.069041 8.415446 7.410134 26 C 8.945293 9.968630 10.312207 9.730752 8.717217 27 C 10.172050 11.131834 11.384879 10.759263 9.803849 28 C 10.416310 11.275076 11.357237 10.635648 9.762933 29 C 9.485148 10.280396 10.246929 9.451546 8.620875 30 C 8.160468 9.013463 9.047366 8.270068 7.369422 31 C 11.776171 12.586602 12.607944 11.866745 11.047560 32 H 5.000554 5.241987 5.486656 5.394426 5.087133 33 H 4.300751 5.449104 6.348528 6.246870 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837389 3.896468 2.686610 37 H 7.272328 8.465928 9.144890 8.791923 7.676537 38 H 8.983531 10.075285 10.557486 10.066537 9.009344 39 H 11.048863 12.032377 12.346605 11.765136 10.798661 40 H 9.907335 10.605308 10.431480 9.569851 8.831233 41 H 7.503734 8.288945 8.208079 7.354528 6.492999 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459001 5.692767 6.155187 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842525 10.005952 11.351721 33 H 4.647221 5.271737 6.603642 7.213390 8.658368 34 H 3.873503 4.588178 6.223190 6.566496 7.935157 35 H 6.005746 7.061174 9.142895 8.881035 9.915773 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888249 6.088108 5.900057 7.096280 43 H 2.770797 3.486515 5.206123 5.384999 6.700212 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487294 13.738763 13.958790 12.959232 11.629351 33 H 9.507347 10.859043 11.417976 10.729579 9.360935 34 H 8.931245 10.212911 10.598089 9.781296 8.437583 35 H 11.153745 12.180378 12.100511 10.974749 9.830273 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300309 9.451341 9.560343 8.541181 7.253263 43 H 7.709359 8.960078 9.317244 8.507822 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836678 4.164461 0.000000 34 H 11.984370 5.223677 3.852408 0.000000 35 H 13.307588 6.126670 7.329455 4.260471 0.000000 36 H 8.631984 6.781971 5.425845 4.510785 5.821470 37 H 6.598441 10.681449 7.212192 6.970559 10.069934 38 H 4.576430 12.486840 9.236157 8.839395 11.426754 39 H 2.672284 14.623227 11.575191 11.020772 13.142562 40 H 2.674148 13.303327 11.360265 10.304006 11.101880 41 H 4.593631 10.882840 8.935056 7.895918 8.978536 42 H 10.884175 4.586840 3.829284 4.541558 6.136278 43 H 10.692098 5.131896 2.758261 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210970 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547976 6.333952 4.960909 4.306049 0.000000 41 H 4.114998 4.805209 4.303146 4.959296 2.478228 42 H 2.668501 7.061978 8.473782 10.384883 8.879239 43 H 3.314898 6.033933 7.672055 9.782422 9.039683 41 42 43 41 H 0.000000 42 H 6.513156 0.000000 43 H 6.669735 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6470422589 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2167 1835. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 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 0.000000189 0.000000061 0.000000171 2 9 -0.000001523 -0.000000423 0.000000722 3 9 -0.000000550 -0.000000198 -0.000000448 4 8 -0.000000559 -0.000000188 -0.000000018 5 1 -0.000000566 -0.000000158 0.000000269 6 7 -0.000001509 -0.000000513 -0.000000701 7 7 -0.000001215 -0.000000439 -0.000000838 8 7 -0.000000974 -0.000000351 -0.000000665 9 7 0.000000530 0.000000166 0.000000040 10 7 0.000002568 0.000000831 0.000000499 11 6 -0.000001536 -0.000000522 -0.000000828 12 6 -0.000001152 -0.000000411 -0.000000644 13 6 -0.000000589 -0.000000220 -0.000000631 14 6 -0.000000518 -0.000000150 -0.000000143 15 6 -0.000000788 -0.000000237 -0.000000029 16 6 -0.000001025 -0.000000283 0.000000299 17 6 -0.000001288 -0.000000373 0.000000434 18 6 -0.000001268 -0.000000390 0.000000311 19 6 -0.000000999 -0.000000296 0.000000030 20 6 -0.000000759 -0.000000268 -0.000000116 21 6 -0.000000120 -0.000000057 -0.000000139 22 6 0.000000187 0.000000090 0.000000015 23 6 0.000000647 0.000000208 0.000000298 24 6 0.000000768 0.000000266 0.000000226 25 6 0.000001158 0.000000383 0.000000286 26 6 0.000001443 0.000000482 0.000000415 27 6 0.000001804 0.000000613 0.000000476 28 6 0.000001894 0.000000614 0.000000385 29 6 0.000001606 0.000000508 0.000000268 30 6 0.000001245 0.000000402 0.000000208 31 6 0.000002265 0.000000725 0.000000431 32 1 -0.000001794 -0.000000621 -0.000000918 33 1 -0.000001009 -0.000000348 -0.000000516 34 1 -0.000001064 -0.000000306 0.000000392 35 1 -0.000001428 -0.000000412 0.000000478 36 1 -0.000000063 -0.000000045 -0.000000234 37 1 0.000000797 0.000000263 0.000000420 38 1 0.000001389 0.000000457 0.000000470 39 1 0.000002026 0.000000671 0.000000571 40 1 0.000001675 0.000000530 0.000000198 41 1 0.000001030 0.000000330 0.000000090 42 1 -0.000000522 -0.000000216 -0.000000790 43 1 -0.000000402 -0.000000176 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 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 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 23 24 25 79 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00262 0.00335 0.00517 0.00670 Eigenvalues --- 0.01147 0.01494 0.01549 0.01707 0.01798 Eigenvalues --- 0.01820 0.01842 0.01938 0.02069 0.02076 Eigenvalues --- 0.02091 0.02132 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02219 0.02281 Eigenvalues --- 0.02387 0.02427 0.02484 0.02490 0.02511 Eigenvalues --- 0.02539 0.03939 0.04800 0.05023 0.05505 Eigenvalues --- 0.05913 0.06346 0.06696 0.07100 0.07403 Eigenvalues --- 0.07749 0.08493 0.09332 0.11253 0.12734 Eigenvalues --- 0.14960 0.15636 0.15807 0.15924 0.15969 Eigenvalues --- 0.15995 0.16005 0.16010 0.16053 0.16093 Eigenvalues --- 0.16220 0.16285 0.18914 0.21458 0.22065 Eigenvalues --- 0.22704 0.23016 0.23204 0.23645 0.23818 Eigenvalues --- 0.23860 0.24097 0.24232 0.24722 0.25010 Eigenvalues --- 0.25139 0.25263 0.25844 0.26164 0.26318 Eigenvalues --- 0.27683 0.28572 0.32107 0.33512 0.34302 Eigenvalues --- 0.34503 0.34742 0.34986 0.35239 0.35346 Eigenvalues --- 0.35366 0.35380 0.35450 0.35545 0.35836 Eigenvalues --- 0.35895 0.36015 0.36415 0.36759 0.40151 Eigenvalues --- 0.40818 0.40885 0.41267 0.42086 0.42560 Eigenvalues --- 0.43273 0.44116 0.44769 0.45701 0.45923 Eigenvalues --- 0.46677 0.46805 0.46986 0.47772 0.48754 Eigenvalues --- 0.49653 0.50803 0.51848 0.52440 0.52605 Eigenvalues --- 0.53755 0.54027 0.54499 0.55710 0.57355 Eigenvalues --- 0.59999 0.66098 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.94401032D-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= 6.85388639D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10055 D46 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D47 -1.94695 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09283 0.00000 0.00000 0.00003 0.00003 -3.09280 D80 0.04957 0.00000 0.00000 0.00003 0.00003 0.04960 D81 0.05904 0.00000 0.00000 0.00003 0.00003 0.05907 D82 -3.08174 0.00000 0.00000 0.00003 0.00003 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.234277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357232 7.722663 2 9 0 -0.350032 7.417872 1.469942 3 9 0 2.952522 10.149522 4.814067 4 8 0 2.729968 5.925615 5.047766 5 1 0 1.785344 5.732437 4.980158 6 7 0 5.158026 6.088379 1.631728 7 7 0 4.905990 8.150179 2.525445 8 7 0 4.745914 7.199245 3.470944 9 7 0 1.882793 7.727776 8.746260 10 7 0 -0.105413 9.146810 15.942436 11 6 0 5.151561 7.433770 1.444397 12 6 0 4.894508 5.980114 2.920740 13 6 0 4.414269 7.548984 4.828297 14 6 0 2.914467 7.317072 5.135126 15 6 0 2.014344 8.094517 4.123216 16 6 0 1.193768 7.391099 3.236238 17 6 0 0.433768 8.105519 2.322818 18 6 0 0.417055 9.501053 2.306702 19 6 0 1.256528 10.198849 3.160273 20 6 0 2.045255 9.486309 4.024096 21 6 0 2.562798 7.842215 6.470922 22 6 0 2.206195 7.121751 7.593396 23 6 0 1.769289 5.504718 9.340527 24 6 0 1.643063 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069921 6.427782 12.128678 27 6 0 0.715934 6.893174 13.384882 28 6 0 0.558409 8.268914 13.596052 29 6 0 0.758849 9.171519 12.542647 30 6 0 1.112085 8.695778 11.291334 31 6 0 0.192371 8.753053 14.890468 32 1 0 5.339389 7.900529 0.486734 33 1 0 4.803765 5.067511 3.491706 34 1 0 1.168458 6.308352 3.198745 35 1 0 -0.298930 9.996199 1.650141 36 1 0 2.576834 8.920261 6.596039 37 1 0 1.618843 4.621668 9.947168 38 1 0 1.191364 5.359522 11.987076 39 1 0 0.562248 6.197524 14.202310 40 1 0 0.636510 10.236017 12.709957 41 1 0 1.268523 9.385518 10.469684 42 1 0 4.668206 8.597169 4.970405 43 1 0 4.998975 6.932061 5.514909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571709 0.966541 0.000000 6 N 6.810316 5.668548 5.611098 4.194196 4.765885 7 N 6.490818 5.410742 3.612644 4.005728 4.648603 8 N 5.286655 5.479094 3.704641 2.858765 3.632385 9 N 2.601584 7.617502 4.740391 4.200517 4.263144 10 N 9.340412 14.577453 11.584342 11.709369 11.636342 11 C 7.241324 5.501676 4.854458 4.595967 5.169870 12 C 5.541079 5.628248 4.973928 3.035201 3.737572 13 C 4.252228 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523135 16 C 5.027758 2.346025 3.632033 2.790912 2.478382 17 C 6.311349 1.347070 4.090036 4.177302 3.810476 18 C 7.048754 2.372390 3.624360 5.064262 4.818926 19 C 6.719221 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697772 22 C 1.769257 6.642189 4.177209 2.860998 2.989368 23 C 1.680854 8.372442 6.592653 4.419033 4.366341 24 C 2.560235 8.511648 6.059290 4.890798 4.877587 25 C 3.989375 9.734778 7.067201 6.350157 6.313075 26 C 4.673061 10.798388 8.420158 7.290215 7.217803 27 C 6.051785 11.974029 9.437425 8.631339 8.551628 28 C 6.758063 12.189835 9.294715 9.125783 9.064917 29 C 6.313454 11.265420 8.093184 8.402050 8.370915 30 C 5.006614 10.011521 6.888800 7.019508 7.004685 31 C 8.181812 13.497682 10.540513 10.550478 10.482172 32 H 8.287279 5.793891 5.429634 5.613589 6.125579 33 H 4.976080 6.014429 5.567996 2.730989 3.430522 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091025 2.197191 3.374686 3.660567 37 H 2.414109 9.141038 7.660587 5.190281 5.092418 38 H 4.382214 10.826949 8.803285 7.130343 7.041931 39 H 6.736181 12.823209 10.462829 9.411621 9.314524 40 H 7.149969 11.629838 8.229002 9.037218 9.019526 41 H 4.964070 9.353433 5.950257 6.595752 6.614151 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896811 6.723812 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001959 6.929406 6.025426 0.000000 10 N 15.551661 14.356987 13.522813 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516553 12 C 1.320120 2.205804 1.345766 6.786858 14.303557 13 C 3.592297 2.430298 1.440386 4.668059 12.103911 14 C 4.337862 3.386837 2.477415 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639433 12.053823 16 C 4.470668 3.855129 3.565058 5.563133 12.892551 17 C 5.183153 4.477032 4.553474 6.595678 13.670004 18 C 5.880369 4.692893 5.039127 6.838186 13.650337 19 C 5.869761 4.233039 4.611936 6.140167 12.897494 20 C 5.192177 3.494997 3.581927 5.041593 12.115588 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732210 5.833582 4.842601 1.341995 8.896677 23 C 8.440958 7.955041 6.795860 2.303915 7.769462 24 C 8.857022 8.010922 6.990608 1.335865 6.853909 25 C 10.280143 9.321197 8.355426 2.435643 5.383633 26 C 11.270038 10.483518 9.437395 3.713691 4.829004 27 C 12.590334 11.707433 10.706100 4.855403 3.506361 28 C 13.002164 11.894280 11.008960 5.056413 2.591694 29 C 12.161688 10.889731 10.103580 4.214285 3.508009 30 C 10.792412 9.567246 8.752303 2.829915 4.828921 31 C 14.406679 13.246714 12.391714 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434044 33 H 2.151091 3.232174 2.132621 6.574149 13.991476 34 H 4.291921 4.220758 3.696752 5.770612 13.117975 35 H 6.711912 5.591523 6.048861 7.762767 14.318820 36 H 6.271084 4.752655 4.175287 2.554831 9.726300 37 H 9.155523 8.850858 7.639630 3.340623 7.706699 38 H 11.113005 10.540810 9.409777 4.073032 5.627615 39 H 13.384791 12.610714 11.561518 5.818418 3.488854 40 H 12.663893 11.238481 10.557866 4.853390 3.490808 41 H 10.203373 8.824293 8.115072 2.468932 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978105 43 H 3.976958 3.229451 2.076829 4.559099 11.819188 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560153 1.561603 0.000000 16 C 4.344726 3.973147 3.595999 2.563604 1.398168 17 C 4.845662 4.977254 4.736195 3.832048 2.395783 18 C 5.237631 5.729018 5.113388 4.359681 2.798106 19 C 5.075547 5.575841 4.446956 3.866968 2.435109 20 C 4.529559 4.650704 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825155 5.510361 3.564252 2.565714 3.609049 23 C 8.803969 7.155883 5.615618 4.720323 5.829875 24 C 9.012546 7.591852 5.670025 4.785937 5.750586 25 C 10.377622 9.017443 6.990908 6.156747 7.027557 26 C 11.481536 9.980681 8.107856 7.287177 8.231486 27 C 12.749205 11.304531 9.344673 8.548199 9.429080 28 C 13.017575 11.747453 9.605181 8.834267 9.585656 29 C 12.061793 10.948508 8.689414 7.934546 8.580386 30 C 10.717845 9.578539 7.347816 6.561121 7.249655 31 C 14.392043 13.155747 10.978228 10.229298 10.940154 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495488 3.750797 3.837955 2.795646 2.181870 35 H 6.026294 6.686940 6.189005 5.445068 3.883778 36 H 5.947966 5.246323 2.895079 2.195103 2.667040 37 H 9.627312 7.870581 6.525828 5.665649 6.792313 38 H 11.451365 9.813097 8.150398 7.331460 8.366469 39 H 13.614494 12.086751 10.224316 9.433988 10.358345 40 H 12.455968 11.492260 9.143970 8.431334 8.956371 41 H 10.017141 9.040525 6.715193 5.953579 6.519248 42 H 3.744311 3.331864 1.087828 2.177472 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669996 4.969575 4.268543 2.992968 22 C 4.481338 5.646972 6.067226 5.479323 4.284501 23 C 6.414983 7.602369 8.202068 7.777745 6.647832 24 C 6.527185 7.604965 7.972639 7.379544 6.293732 25 C 7.832827 8.820462 9.069068 8.415465 7.410145 26 C 8.945323 9.968670 10.312247 9.730779 8.717231 27 C 10.172081 11.131876 11.384921 10.759291 9.803865 28 C 10.416333 11.275108 11.357269 10.635671 9.762946 29 C 9.485162 10.280415 10.246949 9.451562 8.620884 30 C 8.160480 9.013479 9.047383 8.270080 7.369430 31 C 11.776196 12.586636 12.607979 11.866770 11.047574 32 H 5.000547 5.241979 5.486651 5.394427 5.087136 33 H 4.300745 5.449098 6.348524 6.246869 5.236277 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272346 8.465951 9.144911 8.791937 7.676545 38 H 8.983568 10.075333 10.557532 10.066567 9.009360 39 H 11.048899 12.032426 12.346654 11.765169 10.798679 40 H 9.907344 10.605319 10.431493 9.569862 8.831241 41 H 7.503735 8.288947 8.208082 7.354532 6.493003 42 H 4.066161 5.018157 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216944 4.262254 2.791941 29 C 6.472026 5.549004 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805642 9.842519 10.005948 11.351716 33 H 4.647219 5.271730 6.603628 7.213378 8.658355 34 H 3.873508 4.588189 6.223208 6.566514 7.935177 35 H 6.005752 7.061189 9.142919 8.881062 9.915806 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202625 4.841462 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192073 5.917892 4.623392 3.405004 41 H 4.477391 3.778479 4.072636 2.667571 2.149537 42 H 2.693371 3.888244 6.088098 5.900047 7.096270 43 H 2.770795 3.486504 5.206105 5.384982 6.700194 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487282 13.738753 13.958786 12.959236 11.629355 33 H 9.507325 10.859022 11.417962 10.729574 9.360931 34 H 8.931276 10.212942 10.598112 9.781309 8.437594 35 H 11.153793 12.180429 12.100551 10.974774 9.830293 36 H 6.252466 7.325327 7.314265 6.223370 4.923583 37 H 2.884848 4.218159 5.267000 5.308224 4.319949 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300287 9.451321 9.560333 8.541182 7.253265 43 H 7.709326 8.960046 9.317225 8.507816 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836664 4.164461 0.000000 34 H 11.984394 5.223667 3.852398 0.000000 35 H 13.307631 6.126663 7.329449 4.260472 0.000000 36 H 8.631985 6.781975 5.425845 4.510787 5.821474 37 H 6.598438 10.681442 7.212177 6.970578 10.069960 38 H 4.576431 12.486821 9.236127 8.839433 11.426810 39 H 2.672284 14.623212 11.575165 11.020808 13.142622 40 H 2.674148 13.303337 11.360266 10.304013 11.101896 41 H 4.593631 10.882851 8.935060 7.895918 8.978540 42 H 10.884164 4.586840 3.829284 4.541553 6.136275 43 H 10.692079 5.131896 2.758261 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607698 2.210972 0.000000 39 H 8.326296 4.658964 2.450570 0.000000 40 H 6.547982 6.333948 4.960909 4.306049 0.000000 41 H 4.115005 4.805207 4.303146 4.959296 2.478228 42 H 2.668504 7.061967 8.473751 10.384857 8.879249 43 H 3.314899 6.033914 7.672010 9.782383 9.039688 41 42 43 41 H 0.000000 42 H 6.513172 0.000000 43 H 6.669747 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553871 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 2805.6467744459 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000034 0.000020 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2882 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0070 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 0.000000194 0.000000073 0.000000172 2 9 -0.000001534 -0.000000429 0.000000725 3 9 -0.000000551 -0.000000206 -0.000000449 4 8 -0.000000564 -0.000000149 -0.000000012 5 1 -0.000000585 -0.000000174 0.000000267 6 7 -0.000001511 -0.000000507 -0.000000707 7 7 -0.000001221 -0.000000428 -0.000000794 8 7 -0.000000982 -0.000000340 -0.000000713 9 7 0.000000512 0.000000180 0.000000064 10 7 0.000002559 0.000000833 0.000000503 11 6 -0.000001537 -0.000000558 -0.000000831 12 6 -0.000001150 -0.000000396 -0.000000618 13 6 -0.000000577 -0.000000228 -0.000000643 14 6 -0.000000461 -0.000000199 -0.000000209 15 6 -0.000000791 -0.000000206 -0.000000017 16 6 -0.000001033 -0.000000318 0.000000300 17 6 -0.000001260 -0.000000386 0.000000451 18 6 -0.000001242 -0.000000321 0.000000346 19 6 -0.000001010 -0.000000357 0.000000018 20 6 -0.000000771 -0.000000242 -0.000000140 21 6 -0.000000109 -0.000000010 -0.000000158 22 6 0.000000163 0.000000014 0.000000065 23 6 0.000000646 0.000000220 0.000000297 24 6 0.000000804 0.000000243 0.000000201 25 6 0.000001153 0.000000382 0.000000272 26 6 0.000001438 0.000000473 0.000000427 27 6 0.000001799 0.000000569 0.000000462 28 6 0.000001884 0.000000619 0.000000406 29 6 0.000001622 0.000000524 0.000000246 30 6 0.000001251 0.000000419 0.000000202 31 6 0.000002271 0.000000731 0.000000445 32 1 -0.000001802 -0.000000618 -0.000000916 33 1 -0.000001004 -0.000000348 -0.000000528 34 1 -0.000001066 -0.000000301 0.000000388 35 1 -0.000001427 -0.000000413 0.000000488 36 1 -0.000000063 -0.000000025 -0.000000230 37 1 0.000000791 0.000000275 0.000000405 38 1 0.000001370 0.000000467 0.000000475 39 1 0.000002017 0.000000668 0.000000566 40 1 0.000001682 0.000000537 0.000000197 41 1 0.000001037 0.000000326 0.000000101 42 1 -0.000000535 -0.000000220 -0.000000792 43 1 -0.000000404 -0.000000172 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000791 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 0.000000013 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 23 24 25 80 DE= 5.00D-12 DEPred=-2.23D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00270 0.00327 0.00516 0.00664 Eigenvalues --- 0.01146 0.01491 0.01550 0.01706 0.01798 Eigenvalues --- 0.01814 0.01842 0.01936 0.02070 0.02076 Eigenvalues --- 0.02092 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02219 0.02282 Eigenvalues --- 0.02389 0.02427 0.02485 0.02494 0.02511 Eigenvalues --- 0.02539 0.03930 0.04795 0.05027 0.05506 Eigenvalues --- 0.05897 0.06340 0.06692 0.07116 0.07399 Eigenvalues --- 0.07743 0.08493 0.09317 0.11237 0.12737 Eigenvalues --- 0.14974 0.15616 0.15798 0.15924 0.15966 Eigenvalues --- 0.15995 0.16005 0.16010 0.16054 0.16093 Eigenvalues --- 0.16220 0.16273 0.18876 0.21437 0.22065 Eigenvalues --- 0.22701 0.23015 0.23202 0.23637 0.23798 Eigenvalues --- 0.23858 0.24100 0.24222 0.24712 0.25010 Eigenvalues --- 0.25136 0.25264 0.25843 0.26185 0.26314 Eigenvalues --- 0.27683 0.28578 0.32091 0.33563 0.34291 Eigenvalues --- 0.34507 0.34709 0.34987 0.35236 0.35347 Eigenvalues --- 0.35366 0.35381 0.35450 0.35545 0.35834 Eigenvalues --- 0.35893 0.36025 0.36340 0.36737 0.40134 Eigenvalues --- 0.40819 0.40909 0.41262 0.42077 0.42559 Eigenvalues --- 0.43264 0.44077 0.44757 0.45700 0.45905 Eigenvalues --- 0.46679 0.46809 0.46985 0.47782 0.48745 Eigenvalues --- 0.49650 0.50787 0.51842 0.52441 0.52596 Eigenvalues --- 0.53724 0.53999 0.54500 0.55718 0.57370 Eigenvalues --- 0.60001 0.66217 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.78906604D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.47374129D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 -0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09280 -0.00000 0.00000 -0.00005 -0.00005 -3.09284 D80 0.04960 -0.00000 0.00000 -0.00004 -0.00004 0.04956 D81 0.05907 -0.00000 0.00000 -0.00005 -0.00005 0.05903 D82 -3.08171 -0.00000 0.00000 -0.00005 -0.00005 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-4.293979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357229 7.722667 2 9 0 -0.350057 7.417850 1.469981 3 9 0 2.952525 10.149519 4.814063 4 8 0 2.729994 5.925612 5.047770 5 1 0 1.785372 5.732427 4.980164 6 7 0 5.158022 6.088396 1.631709 7 7 0 4.905983 8.150193 2.525433 8 7 0 4.745919 7.199257 3.470931 9 7 0 1.882807 7.727774 8.746260 10 7 0 -0.105442 9.146820 15.942421 11 6 0 5.151549 7.433787 1.444381 12 6 0 4.894515 5.980127 2.920724 13 6 0 4.414283 7.548992 4.828287 14 6 0 2.914485 7.317069 5.135128 15 6 0 2.014348 8.094509 4.123225 16 6 0 1.193764 7.391086 3.236258 17 6 0 0.433751 8.105501 2.322845 18 6 0 0.417032 9.501035 2.306728 19 6 0 1.256512 10.198836 3.160288 20 6 0 2.045251 9.486301 4.024102 21 6 0 2.562819 7.842212 6.470924 22 6 0 2.206216 7.121748 7.593399 23 6 0 1.769304 5.504716 9.340529 24 6 0 1.643072 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069863 6.427780 12.128663 27 6 0 0.715868 6.893176 13.384864 28 6 0 0.558395 8.268920 13.596044 29 6 0 0.758894 9.171526 12.542651 30 6 0 1.112137 8.695783 11.291341 31 6 0 0.192349 8.753061 14.890456 32 1 0 5.339368 7.900548 0.486718 33 1 0 4.803780 5.067522 3.491688 34 1 0 1.168457 6.308338 3.198767 35 1 0 -0.298963 9.996177 1.650175 36 1 0 2.576854 8.920258 6.596041 37 1 0 1.618860 4.621666 9.947170 38 1 0 1.191262 5.359517 11.987054 39 1 0 0.562136 6.197523 14.202281 40 1 0 0.636595 10.236028 12.709969 41 1 0 1.268620 9.385523 10.469701 42 1 0 4.668214 8.597178 4.970394 43 1 0 4.998999 6.932071 5.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668556 5.611088 4.194196 4.765882 7 N 6.490826 5.410754 3.612635 4.005730 4.648603 8 N 5.286665 5.479101 3.704634 2.858766 3.632383 9 N 2.601584 7.617478 4.740393 4.200518 4.263142 10 N 9.340414 14.577404 11.584340 11.709369 11.636337 11 C 7.241333 5.501688 4.854448 4.595969 5.169868 12 C 5.541090 5.628253 4.973921 3.035201 3.737568 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064262 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989368 23 C 1.680854 8.372413 6.592655 4.419034 4.366337 24 C 2.560235 8.511618 6.059291 4.890799 4.877584 25 C 3.989376 9.734742 7.067202 6.350158 6.313072 26 C 4.673062 10.798329 8.420162 7.290216 7.217791 27 C 6.051786 11.973968 9.437427 8.631339 8.551617 28 C 6.758064 12.189791 9.294713 9.125784 9.064913 29 C 6.313454 11.265397 8.093180 8.402050 8.370918 30 C 5.006615 10.011505 6.888796 7.019508 7.004690 31 C 8.181813 13.497635 10.540510 10.550478 10.482168 32 H 8.287287 5.793907 5.429623 5.613591 6.125577 33 H 4.976094 6.014430 5.567990 2.730988 3.430517 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040085 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141007 7.660588 5.190281 5.092413 38 H 4.382216 10.826875 8.803293 7.130345 7.041913 39 H 6.736182 12.823134 10.462833 9.411622 9.314509 40 H 7.149969 11.629830 8.228994 9.037218 9.019534 41 H 4.964070 9.353439 5.950249 6.595752 6.614164 42 H 4.915409 6.231111 2.319006 3.301507 4.064194 43 H 3.896827 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303570 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947616 4.639423 12.053807 16 C 4.470673 3.855138 3.565063 5.563116 12.892522 17 C 5.183157 4.477041 4.553479 6.595658 13.669964 18 C 5.880369 4.692897 5.039128 6.838167 13.650296 19 C 5.869757 4.233038 4.611933 6.140153 12.897465 20 C 5.192171 3.494993 3.581923 5.041585 12.115571 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896677 23 C 8.440971 7.955051 6.795872 2.303915 7.769464 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321204 8.355437 2.435642 5.383634 26 C 11.270060 10.483537 9.437419 3.713692 4.829004 27 C 12.590355 11.707450 10.706122 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161688 10.889725 10.103579 4.214283 3.508009 30 C 10.792411 9.567240 8.752301 2.829913 4.828921 31 C 14.406690 13.246720 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991493 34 H 4.291931 4.220770 3.696761 5.770596 13.117947 35 H 6.711913 5.591529 6.048863 7.762745 14.318770 36 H 6.271082 4.752651 4.175285 2.554831 9.726297 37 H 9.155536 8.850868 7.639642 3.340623 7.706704 38 H 11.113037 10.540839 9.409812 4.073035 5.627614 39 H 13.384818 12.610738 11.561547 5.818419 3.488854 40 H 12.663885 11.238467 10.557856 4.853387 3.490808 41 H 10.203362 8.824276 8.115057 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978116 43 H 3.976959 3.229450 2.076829 4.559114 11.819211 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344734 3.973150 3.596003 2.563604 1.398168 17 C 4.845670 4.977256 4.736198 3.832049 2.395783 18 C 5.237634 5.729017 5.113389 4.359682 2.798106 19 C 5.075543 5.575837 4.446955 3.866969 2.435109 20 C 4.529554 4.650699 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803979 7.155897 5.615630 4.720324 5.829866 24 C 9.012554 7.591863 5.670037 4.785937 5.750575 25 C 10.377629 9.017456 6.990920 6.156748 7.027544 26 C 11.481554 9.980706 8.107882 7.287180 8.231468 27 C 12.749222 11.304555 9.344697 8.548201 9.429061 28 C 13.017581 11.747466 9.605193 8.834267 9.585641 29 C 12.061789 10.948510 8.689413 7.934543 8.580376 30 C 10.717841 9.578539 7.347814 6.561118 7.249648 31 C 14.392049 13.155760 10.978240 10.229297 10.940138 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366124 4.164423 34 H 4.495501 3.750804 3.837961 2.795647 2.181871 35 H 6.026299 6.686940 6.189006 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627323 7.870596 6.525840 5.665650 6.792303 38 H 11.451394 9.813133 8.150436 7.331466 8.366448 39 H 13.614517 12.086782 10.224347 9.433991 10.358322 40 H 12.455956 11.492253 9.143959 8.431329 8.956365 41 H 10.017126 9.040514 6.715177 5.953574 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481325 5.646958 6.067213 5.479314 4.284495 23 C 6.414964 7.602346 8.202046 7.777731 6.647824 24 C 6.527165 7.604940 7.972615 7.379528 6.293722 25 C 7.832803 8.820432 9.069038 8.415444 7.410133 26 C 8.945287 9.968623 10.312201 9.730748 8.717215 27 C 10.172045 11.131827 11.384873 10.759258 9.803847 28 C 10.416307 11.275072 11.357233 10.635645 9.762931 29 C 9.485147 10.280396 10.246929 9.451546 8.620874 30 C 8.160469 9.013465 9.047368 8.270069 7.369422 31 C 11.776168 12.586598 12.607940 11.866742 11.047558 32 H 5.000556 5.241989 5.486655 5.394424 5.087131 33 H 4.300745 5.449097 6.348521 6.246864 5.236273 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272326 8.465927 9.144889 8.791922 7.676537 38 H 8.983524 10.075275 10.557476 10.066532 9.009342 39 H 11.048855 12.032367 12.346596 11.765130 10.798658 40 H 9.907337 10.605311 10.431483 9.569853 8.831233 41 H 7.503738 8.288952 8.208086 7.354532 6.493000 42 H 4.066164 5.018160 5.097511 4.181088 2.926763 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842527 10.005954 11.351722 33 H 4.647220 5.271737 6.603645 7.213392 8.658370 34 H 3.873503 4.588177 6.223188 6.566493 7.935154 35 H 6.005746 7.061174 9.142893 8.881033 9.915771 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057062 4.651580 3.403775 40 H 6.954593 6.192070 5.917893 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096282 43 H 2.770798 3.486517 5.206127 5.385002 6.700216 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487298 13.738767 13.958790 12.959230 11.629349 33 H 9.507353 10.859049 11.417979 10.729579 9.360934 34 H 8.931239 10.212905 10.598086 9.781296 8.437583 35 H 11.153737 12.180371 12.100507 10.974750 9.830275 36 H 6.252469 7.325329 7.314264 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300315 9.451347 9.560345 8.541178 7.253259 43 H 7.709368 8.960086 9.317248 8.507821 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984367 5.223681 3.852402 0.000000 35 H 13.307583 6.126668 7.329447 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821470 37 H 6.598442 10.681452 7.212194 6.970557 10.069933 38 H 4.576430 12.486847 9.236167 8.839387 11.426743 39 H 2.672284 14.623232 11.575200 11.020764 13.142551 40 H 2.674148 13.303323 11.360263 10.304008 11.101884 41 H 4.593631 10.882835 8.935052 7.895922 8.978544 42 H 10.884176 4.586840 3.829284 4.541558 6.136277 43 H 10.692102 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210971 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114995 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473792 10.384891 8.879234 43 H 3.314898 6.033936 7.672068 9.782434 9.039679 41 42 43 41 H 0.000000 42 H 6.513148 0.000000 43 H 6.669728 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471034907 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000047 -0.000027 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3462 1164. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 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 0.000000182 0.000000071 0.000000209 2 9 -0.000001526 -0.000000428 0.000000708 3 9 -0.000000542 -0.000000208 -0.000000456 4 8 -0.000000522 -0.000000206 -0.000000027 5 1 -0.000000584 -0.000000146 0.000000272 6 7 -0.000001510 -0.000000547 -0.000000733 7 7 -0.000001215 -0.000000455 -0.000000830 8 7 -0.000000969 -0.000000372 -0.000000703 9 7 0.000000536 0.000000146 0.000000049 10 7 0.000002574 0.000000830 0.000000500 11 6 -0.000001546 -0.000000482 -0.000000821 12 6 -0.000001133 -0.000000377 -0.000000580 13 6 -0.000000610 -0.000000237 -0.000000597 14 6 -0.000000551 -0.000000098 -0.000000193 15 6 -0.000000733 -0.000000318 0.000000050 16 6 -0.000001042 -0.000000272 0.000000272 17 6 -0.000001294 -0.000000344 0.000000441 18 6 -0.000001266 -0.000000451 0.000000289 19 6 -0.000001003 -0.000000232 0.000000041 20 6 -0.000000759 -0.000000242 -0.000000111 21 6 -0.000000129 -0.000000082 -0.000000135 22 6 0.000000193 0.000000114 0.000000031 23 6 0.000000629 0.000000224 0.000000279 24 6 0.000000731 0.000000259 0.000000243 25 6 0.000001186 0.000000382 0.000000265 26 6 0.000001456 0.000000482 0.000000381 27 6 0.000001813 0.000000636 0.000000472 28 6 0.000001898 0.000000608 0.000000370 29 6 0.000001589 0.000000507 0.000000287 30 6 0.000001250 0.000000376 0.000000186 31 6 0.000002249 0.000000739 0.000000455 32 1 -0.000001790 -0.000000625 -0.000000933 33 1 -0.000001008 -0.000000348 -0.000000519 34 1 -0.000001071 -0.000000313 0.000000394 35 1 -0.000001446 -0.000000409 0.000000476 36 1 -0.000000064 -0.000000042 -0.000000227 37 1 0.000000807 0.000000278 0.000000424 38 1 0.000001403 0.000000449 0.000000452 39 1 0.000002027 0.000000665 0.000000576 40 1 0.000001672 0.000000532 0.000000196 41 1 0.000001027 0.000000331 0.000000085 42 1 -0.000000509 -0.000000214 -0.000000790 43 1 -0.000000401 -0.000000180 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000018 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 23 24 25 81 DE= -9.09D-12 DEPred=-4.29D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00066 0.00258 0.00343 0.00518 0.00674 Eigenvalues --- 0.01148 0.01495 0.01550 0.01706 0.01798 Eigenvalues --- 0.01818 0.01844 0.01941 0.02069 0.02076 Eigenvalues --- 0.02091 0.02132 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02219 0.02280 Eigenvalues --- 0.02390 0.02428 0.02485 0.02494 0.02512 Eigenvalues --- 0.02540 0.03940 0.04798 0.05025 0.05505 Eigenvalues --- 0.05924 0.06346 0.06695 0.07109 0.07400 Eigenvalues --- 0.07750 0.08493 0.09336 0.11242 0.12732 Eigenvalues --- 0.14955 0.15640 0.15811 0.15924 0.15973 Eigenvalues --- 0.15996 0.16005 0.16010 0.16054 0.16092 Eigenvalues --- 0.16222 0.16298 0.18928 0.21453 0.22065 Eigenvalues --- 0.22707 0.23011 0.23196 0.23646 0.23830 Eigenvalues --- 0.23865 0.24102 0.24238 0.24724 0.25011 Eigenvalues --- 0.25143 0.25265 0.25845 0.26183 0.26336 Eigenvalues --- 0.27680 0.28582 0.32087 0.33554 0.34306 Eigenvalues --- 0.34505 0.34742 0.34987 0.35239 0.35347 Eigenvalues --- 0.35366 0.35381 0.35450 0.35546 0.35838 Eigenvalues --- 0.35897 0.36029 0.36459 0.36757 0.40161 Eigenvalues --- 0.40836 0.40899 0.41266 0.42073 0.42560 Eigenvalues --- 0.43264 0.44101 0.44764 0.45702 0.45943 Eigenvalues --- 0.46678 0.46808 0.46995 0.47784 0.48788 Eigenvalues --- 0.49656 0.50796 0.51850 0.52447 0.52619 Eigenvalues --- 0.53775 0.53983 0.54496 0.55720 0.57373 Eigenvalues --- 0.60009 0.66222 1.26677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.40357985D-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= 6.57365711D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005865 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00001 0.00001 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07058 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00001 -0.00001 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 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0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04479 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00001 -0.00001 -0.92519 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17966 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10054 0.00000 0.00000 0.00002 0.00002 0.10056 D46 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00002 0.00002 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00002 0.00002 2.23853 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89598 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08273 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09284 0.00000 0.00000 0.00008 0.00008 -3.09276 D80 0.04956 0.00000 0.00000 0.00008 0.00008 0.04964 D81 0.05903 0.00000 0.00000 0.00008 0.00008 0.05911 D82 -3.08175 0.00000 0.00000 0.00008 0.00008 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.009119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200590 5.357233 7.722659 2 9 0 -0.350020 7.417889 1.469923 3 9 0 2.952524 10.149524 4.814069 4 8 0 2.729952 5.925618 5.047764 5 1 0 1.785328 5.732444 4.980154 6 7 0 5.158028 6.088366 1.631738 7 7 0 4.905994 8.150169 2.525452 8 7 0 4.745911 7.199237 3.470951 9 7 0 1.882785 7.727778 8.746259 10 7 0 -0.105397 9.146803 15.942444 11 6 0 5.151568 7.433757 1.444405 12 6 0 4.894505 5.980104 2.920750 13 6 0 4.414262 7.548979 4.828302 14 6 0 2.914457 7.317073 5.135125 15 6 0 2.014343 8.094523 4.123210 16 6 0 1.193770 7.391108 3.236227 17 6 0 0.433777 8.105532 2.322803 18 6 0 0.417070 9.501066 2.306689 19 6 0 1.256540 10.198858 3.160265 20 6 0 2.045259 9.486315 4.024092 21 6 0 2.562787 7.842217 6.470920 22 6 0 2.206183 7.121753 7.593394 23 6 0 1.769278 5.504720 9.340525 24 6 0 1.643056 6.851373 9.725534 25 6 0 1.270659 7.321038 11.068375 26 6 0 1.069962 6.427783 12.128688 27 6 0 0.715979 6.893174 13.384894 28 6 0 0.558417 8.268911 13.596057 29 6 0 0.758816 9.171514 12.542643 30 6 0 1.112048 8.695776 11.291328 31 6 0 0.192383 8.753047 14.890474 32 1 0 5.339402 7.900514 0.486742 33 1 0 4.803756 5.067502 3.491716 34 1 0 1.168457 6.308361 3.198733 35 1 0 -0.298909 9.996216 1.650123 36 1 0 2.576824 8.920263 6.596038 37 1 0 1.618830 4.621670 9.947165 38 1 0 1.191437 5.359527 11.987092 39 1 0 0.562326 6.197525 14.202329 40 1 0 0.636448 10.236010 12.709947 41 1 0 1.268454 9.385514 10.469671 42 1 0 4.668203 8.597163 4.970410 43 1 0 4.998963 6.932054 5.514917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060356 0.000000 3 F 5.656089 5.436170 0.000000 4 O 2.785382 4.951166 4.236217 0.000000 5 H 2.799029 4.440964 4.571709 0.966541 0.000000 6 N 6.810309 5.668546 5.611103 4.194195 4.765886 7 N 6.490814 5.410736 3.612650 4.005726 4.648603 8 N 5.286649 5.479092 3.704645 2.858765 3.632386 9 N 2.601584 7.617514 4.740391 4.200517 4.263145 10 N 9.340411 14.577478 11.584345 11.709368 11.636344 11 C 7.241319 5.501671 4.854464 4.595966 5.169870 12 C 5.541072 5.628247 4.973933 3.035201 3.737574 13 C 4.252223 5.830462 2.983239 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525867 3.617732 2.362308 2.463949 2.523136 16 C 5.027764 2.346025 3.632032 2.790911 2.478384 17 C 6.311356 1.347070 4.090036 4.177302 3.810478 18 C 7.048761 2.372390 3.624360 5.064262 4.818927 19 C 6.719226 3.629337 2.369359 4.898385 4.851852 20 C 5.545525 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802971 2.867179 2.393046 2.697771 22 C 1.769257 6.642197 4.177208 2.860998 2.989369 23 C 1.680854 8.372456 6.592653 4.419032 4.366343 24 C 2.560235 8.511663 6.059289 4.890797 4.877589 25 C 3.989375 9.734796 7.067201 6.350157 6.313078 26 C 4.673060 10.798423 8.420157 7.290214 7.217810 27 C 6.051784 11.974064 9.437424 8.631338 8.551635 28 C 6.758062 12.189858 9.294717 9.125782 9.064919 29 C 6.313453 11.265427 8.093189 8.402049 8.370912 30 C 5.006614 10.011525 6.888804 7.019507 7.004681 31 C 8.181810 13.497706 10.540515 10.550477 10.482174 32 H 8.287274 5.793885 5.429640 5.613587 6.125579 33 H 4.976072 6.014431 5.568000 2.730990 3.430525 34 H 4.736650 2.554527 4.532851 2.450240 1.971211 35 H 8.040109 2.585122 4.539370 6.106368 5.797663 36 H 3.755797 6.091027 2.197190 3.374685 3.660565 37 H 2.414110 9.141053 7.660586 5.190280 5.092420 38 H 4.382212 10.826994 8.803281 7.130341 7.041943 39 H 6.736180 12.823253 10.462827 9.411620 9.314534 40 H 7.149968 11.629836 8.229008 9.037218 9.019520 41 H 4.964070 9.353421 5.950263 6.595751 6.614142 42 H 4.915397 6.231105 2.319013 3.301507 4.064194 43 H 3.896803 6.723811 3.877011 2.525778 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001956 6.929405 6.025423 0.000000 10 N 15.551655 14.356985 13.522808 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005527 15.516551 12 C 1.320120 2.205804 1.345766 6.786853 14.303549 13 C 3.592297 2.430298 1.440386 4.668055 12.103905 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947616 4.639438 12.053833 16 C 4.470667 3.855124 3.565056 5.563141 12.892566 17 C 5.183152 4.477028 4.553473 6.595688 13.670025 18 C 5.880371 4.692891 5.039126 6.838197 13.650359 19 C 5.869765 4.233040 4.611937 6.140174 12.897511 20 C 5.192181 3.494998 3.581929 5.041598 12.115598 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732207 5.833580 4.842598 1.341995 8.896677 23 C 8.440951 7.955036 6.795853 2.303915 7.769461 24 C 8.857016 8.010918 6.990602 1.335865 6.853909 25 C 10.280137 9.321193 8.355420 2.435643 5.383633 26 C 11.270024 10.483506 9.437380 3.713690 4.829004 27 C 12.590321 11.707423 10.706086 4.855402 3.506361 28 C 13.002158 11.894277 11.008954 5.056413 2.591694 29 C 12.161690 10.889736 10.103583 4.214286 3.508009 30 C 10.792414 9.567251 8.752307 2.829917 4.828921 31 C 14.406673 13.246712 12.391709 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955314 16.434044 33 H 2.151091 3.232174 2.132621 6.574143 13.991465 34 H 4.291917 4.220752 3.696748 5.770620 13.117989 35 H 6.711914 5.591521 6.048861 7.762779 14.318847 36 H 6.271086 4.752657 4.175289 2.554831 9.726302 37 H 9.155515 8.850852 7.639623 3.340622 7.706696 38 H 11.112983 10.540790 9.409754 4.073030 5.627615 39 H 13.384773 12.610699 11.561500 5.818418 3.488854 40 H 12.663900 11.238493 10.557875 4.853391 3.490808 41 H 10.203383 8.824307 8.115084 2.468935 5.647627 42 H 4.204845 2.496832 2.051490 4.771940 11.978100 43 H 3.976957 3.229451 2.076829 4.559091 11.819176 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344723 3.973147 3.595998 2.563603 1.398168 17 C 4.845659 4.977255 4.736194 3.832048 2.395783 18 C 5.237630 5.729020 5.113387 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529562 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492417 1.477767 2.424085 22 C 6.825152 5.510357 3.564249 2.565714 3.609053 23 C 8.803963 7.155874 5.615611 4.720322 5.829880 24 C 9.012542 7.591845 5.670019 4.785936 5.750591 25 C 10.377618 9.017436 6.990901 6.156747 7.027564 26 C 11.481524 9.980665 8.107840 7.287175 8.231497 27 C 12.749194 11.304516 9.344659 8.548198 9.429092 28 C 13.017571 11.747446 9.605174 8.834268 9.585664 29 C 12.061797 10.948509 8.689417 7.934548 8.580390 30 C 10.717850 9.578540 7.347820 6.561123 7.249659 31 C 14.392040 13.155739 10.978222 10.229299 10.940163 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164428 34 H 4.495482 3.750795 3.837953 2.795645 2.181870 35 H 6.026293 6.686942 6.189004 5.445068 3.883778 36 H 5.947968 5.246324 2.895080 2.195103 2.667041 37 H 9.627305 7.870572 6.525821 5.665649 6.792318 38 H 11.451346 9.813072 8.150373 7.331455 8.366482 39 H 13.614479 12.086731 10.224296 9.433986 10.358358 40 H 12.455978 11.492266 9.143979 8.431338 8.956373 41 H 10.017153 9.040535 6.715208 5.953583 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830788 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541320 4.669999 4.969578 4.268545 2.992969 22 C 4.481344 5.646979 6.067233 5.479328 4.284504 23 C 6.414992 7.602381 8.202079 7.777753 6.647836 24 C 6.527195 7.604978 7.972652 7.379553 6.293737 25 C 7.832839 8.820477 9.069084 8.415476 7.410152 26 C 8.945344 9.968698 10.312274 9.730798 8.717242 27 C 10.172102 11.131904 11.384949 10.759311 9.803876 28 C 10.416347 11.275126 11.357289 10.635686 9.762955 29 C 9.485167 10.280422 10.246958 9.451570 8.620890 30 C 8.160483 9.013483 9.047388 8.270085 7.369434 31 C 11.776211 12.586656 12.608000 11.866786 11.047584 32 H 5.000543 5.241975 5.486650 5.394430 5.087139 33 H 4.300747 5.449100 6.348527 6.246872 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849430 4.837395 3.896471 2.686612 37 H 7.272356 8.465963 9.144923 8.791945 7.676550 38 H 8.983595 10.075369 10.557566 10.066590 9.009371 39 H 11.048925 12.032462 12.346689 11.765193 10.798692 40 H 9.907343 10.605318 10.431494 9.569865 8.831245 41 H 7.503729 8.288938 8.208075 7.354528 6.493003 42 H 4.066159 5.018155 5.097508 4.181088 2.926763 43 H 4.458997 5.692764 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019924 4.726678 3.019097 2.506595 1.400874 27 C 7.219031 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472029 5.549005 4.971919 3.755135 2.420684 30 C 5.105834 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621191 5.691874 4.221585 32 H 6.597225 7.805641 9.842513 10.005945 11.351713 33 H 4.647218 5.271726 6.603618 7.213369 8.658345 34 H 3.873510 4.588195 6.223217 6.566524 7.935189 35 H 6.005755 7.061197 9.142932 8.881077 9.915825 36 H 1.085373 2.089673 4.455364 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202621 4.841460 2.712803 2.746673 2.167451 39 H 8.153621 6.872734 5.057060 4.651579 3.403775 40 H 6.954602 6.192074 5.917890 4.623392 3.405003 41 H 4.477396 3.778481 4.072635 2.667572 2.149537 42 H 2.693371 3.888241 6.088092 5.900041 7.096264 43 H 2.770792 3.486498 5.206094 5.384970 6.700182 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487272 13.738744 13.958785 12.959242 11.629361 33 H 9.507306 10.859004 11.417952 10.729572 9.360930 34 H 8.931297 10.212963 10.598125 9.781314 8.437596 35 H 11.153826 12.180464 12.100575 10.974784 9.830299 36 H 6.252464 7.325326 7.314267 6.223374 4.923587 37 H 2.884847 4.218157 5.266996 5.308221 4.319946 38 H 1.084425 2.128846 3.384376 3.876474 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300270 9.451306 9.560328 8.541188 7.253272 43 H 7.709299 8.960022 9.317213 8.507817 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319468 0.000000 33 H 12.836654 4.164461 0.000000 34 H 11.984408 5.223660 3.852398 0.000000 35 H 13.307657 6.126661 7.329452 4.260472 0.000000 36 H 8.631987 6.781977 5.425846 4.510788 5.821477 37 H 6.598434 10.681436 7.212166 6.970589 10.069974 38 H 4.576431 12.486804 9.236100 8.839461 11.426852 39 H 2.672284 14.623199 11.575141 11.020835 13.142665 40 H 2.674148 13.303348 11.360269 10.304012 11.101897 41 H 4.593631 10.882863 8.935068 7.895911 8.978531 42 H 10.884160 4.586841 3.829284 4.541550 6.136274 43 H 10.692067 5.131896 2.758260 4.519566 7.238312 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607693 2.210972 0.000000 39 H 8.326294 4.658963 2.450570 0.000000 40 H 6.547988 6.333945 4.960910 4.306049 0.000000 41 H 4.115012 4.805204 4.303146 4.959297 2.478228 42 H 2.668505 7.061962 8.473725 10.384835 8.879262 43 H 3.314898 6.033904 7.671971 9.782351 9.039697 41 42 43 41 H 0.000000 42 H 6.513191 0.000000 43 H 6.669763 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167496 0.0585084 0.0553870 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 2805.6465900783 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000081 0.000046 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3210 1061. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0070 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 0.000000206 0.000000059 0.000000170 2 9 -0.000001531 -0.000000426 0.000000723 3 9 -0.000000564 -0.000000215 -0.000000452 4 8 -0.000000564 -0.000000129 -0.000000022 5 1 -0.000000588 -0.000000171 0.000000268 6 7 -0.000001514 -0.000000501 -0.000000683 7 7 -0.000001184 -0.000000387 -0.000000828 8 7 -0.000001011 -0.000000355 -0.000000714 9 7 0.000000506 0.000000148 0.000000098 10 7 0.000002564 0.000000828 0.000000489 11 6 -0.000001560 -0.000000555 -0.000000822 12 6 -0.000001132 -0.000000432 -0.000000637 13 6 -0.000000596 -0.000000219 -0.000000619 14 6 -0.000000442 -0.000000280 -0.000000189 15 6 -0.000000788 -0.000000181 0.000000002 16 6 -0.000001033 -0.000000331 0.000000290 17 6 -0.000001267 -0.000000375 0.000000449 18 6 -0.000001255 -0.000000364 0.000000343 19 6 -0.000001008 -0.000000297 0.000000006 20 6 -0.000000746 -0.000000257 -0.000000115 21 6 -0.000000114 0.000000022 -0.000000182 22 6 0.000000140 0.000000018 0.000000054 23 6 0.000000667 0.000000236 0.000000289 24 6 0.000000840 0.000000263 0.000000219 25 6 0.000001132 0.000000372 0.000000250 26 6 0.000001441 0.000000494 0.000000404 27 6 0.000001803 0.000000525 0.000000446 28 6 0.000001894 0.000000616 0.000000377 29 6 0.000001638 0.000000539 0.000000214 30 6 0.000001246 0.000000391 0.000000202 31 6 0.000002249 0.000000755 0.000000525 32 1 -0.000001802 -0.000000618 -0.000000913 33 1 -0.000001009 -0.000000345 -0.000000530 34 1 -0.000001069 -0.000000310 0.000000382 35 1 -0.000001426 -0.000000407 0.000000486 36 1 -0.000000058 -0.000000023 -0.000000227 37 1 0.000000781 0.000000278 0.000000379 38 1 0.000001353 0.000000486 0.000000503 39 1 0.000002015 0.000000665 0.000000582 40 1 0.000001680 0.000000542 0.000000203 41 1 0.000001037 0.000000330 0.000000106 42 1 -0.000000535 -0.000000212 -0.000000794 43 1 -0.000000395 -0.000000178 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 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 0.000000021 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 23 24 25 82 DE= 7.73D-12 DEPred=-1.01D-11 R=-7.66D-01 Trust test=-7.66D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00074 0.00265 0.00327 0.00516 0.00660 Eigenvalues --- 0.01144 0.01489 0.01551 0.01707 0.01797 Eigenvalues --- 0.01811 0.01843 0.01935 0.02069 0.02076 Eigenvalues --- 0.02092 0.02133 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02219 0.02281 Eigenvalues --- 0.02390 0.02428 0.02486 0.02499 0.02512 Eigenvalues --- 0.02540 0.03931 0.04794 0.05029 0.05506 Eigenvalues --- 0.05900 0.06349 0.06688 0.07115 0.07396 Eigenvalues --- 0.07742 0.08493 0.09319 0.11258 0.12742 Eigenvalues --- 0.14992 0.15619 0.15805 0.15924 0.15966 Eigenvalues --- 0.15996 0.16005 0.16010 0.16057 0.16091 Eigenvalues --- 0.16221 0.16282 0.18876 0.21434 0.22065 Eigenvalues --- 0.22701 0.23016 0.23208 0.23638 0.23794 Eigenvalues --- 0.23856 0.24107 0.24226 0.24717 0.25010 Eigenvalues --- 0.25139 0.25267 0.25843 0.26219 0.26321 Eigenvalues --- 0.27684 0.28586 0.32080 0.33593 0.34288 Eigenvalues --- 0.34517 0.34706 0.34988 0.35238 0.35347 Eigenvalues --- 0.35366 0.35381 0.35450 0.35547 0.35833 Eigenvalues --- 0.35896 0.36031 0.36356 0.36736 0.40145 Eigenvalues --- 0.40806 0.40917 0.41287 0.42075 0.42562 Eigenvalues --- 0.43266 0.44088 0.44748 0.45702 0.45912 Eigenvalues --- 0.46681 0.46806 0.46993 0.47793 0.48756 Eigenvalues --- 0.49667 0.50788 0.51836 0.52444 0.52606 Eigenvalues --- 0.53726 0.53986 0.54501 0.55722 0.57383 Eigenvalues --- 0.60016 0.66285 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.29476016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.40440416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004560 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07058 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04479 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92519 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00001 0.00001 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04181 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 -0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17966 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10055 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94695 D48 1.20174 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23853 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89598 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05278 -0.00000 0.00000 0.00000 0.00000 0.05278 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08273 0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09276 -0.00000 0.00000 -0.00006 -0.00006 -3.09283 D80 0.04964 -0.00000 0.00000 -0.00006 -0.00006 0.04958 D81 0.05911 -0.00000 0.00000 -0.00006 -0.00006 0.05905 D82 -3.08167 -0.00000 0.00000 -0.00006 -0.00006 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.332345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357230 7.722666 2 9 0 -0.350049 7.417859 1.469969 3 9 0 2.952525 10.149520 4.814065 4 8 0 2.729985 5.925613 5.047769 5 1 0 1.785362 5.732431 4.980162 6 7 0 5.158021 6.088390 1.631714 7 7 0 4.905986 8.150188 2.525437 8 7 0 4.745917 7.199252 3.470935 9 7 0 1.882803 7.727775 8.746260 10 7 0 -0.105434 9.146817 15.942426 11 6 0 5.151553 7.433781 1.444386 12 6 0 4.894510 5.980122 2.920728 13 6 0 4.414279 7.548989 4.828290 14 6 0 2.914479 7.317070 5.135128 15 6 0 2.014347 8.094512 4.123223 16 6 0 1.193765 7.391091 3.236252 17 6 0 0.433757 8.105508 2.322837 18 6 0 0.417041 9.501042 2.306720 19 6 0 1.256520 10.198841 3.160283 20 6 0 2.045254 9.486304 4.024101 21 6 0 2.562813 7.842213 6.470924 22 6 0 2.206209 7.121749 7.593398 23 6 0 1.769300 5.504717 9.340529 24 6 0 1.643070 6.851370 9.725535 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069885 6.427781 12.128669 27 6 0 0.715893 6.893175 13.384871 28 6 0 0.558399 8.268918 13.596046 29 6 0 0.758875 9.171523 12.542648 30 6 0 1.112116 8.695781 11.291338 31 6 0 0.192355 8.753059 14.890460 32 1 0 5.339375 7.900542 0.486723 33 1 0 4.803772 5.067518 3.491692 34 1 0 1.168457 6.308343 3.198760 35 1 0 -0.298950 9.996186 1.650164 36 1 0 2.576848 8.920259 6.596041 37 1 0 1.618855 4.621666 9.947169 38 1 0 1.191302 5.359519 11.987063 39 1 0 0.562178 6.197524 14.202292 40 1 0 0.636560 10.236024 12.709963 41 1 0 1.268582 9.385521 10.469694 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998991 6.932067 5.514898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810323 5.668552 5.611091 4.194196 4.765882 7 N 6.490824 5.410750 3.612638 4.005730 4.648603 8 N 5.286661 5.479098 3.704636 2.858766 3.632384 9 N 2.601584 7.617486 4.740392 4.200517 4.263143 10 N 9.340413 14.577419 11.584340 11.709369 11.636338 11 C 7.241330 5.501684 4.854451 4.595969 5.169869 12 C 5.541086 5.628249 4.973923 3.035201 3.737569 13 C 4.252234 5.830466 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867180 2.393047 2.697773 22 C 1.769256 6.642178 4.177210 2.860998 2.989368 23 C 1.680854 8.372423 6.592654 4.419033 4.366338 24 C 2.560235 8.511627 6.059291 4.890798 4.877585 25 C 3.989376 9.734753 7.067201 6.350157 6.313073 26 C 4.673062 10.798350 8.420161 7.290216 7.217795 27 C 6.051786 11.973989 9.437426 8.631339 8.551621 28 C 6.758064 12.189805 9.294714 9.125783 9.064914 29 C 6.313454 11.265402 8.093181 8.402049 8.370916 30 C 5.006614 10.011508 6.888797 7.019507 7.004687 31 C 8.181812 13.497649 10.540511 10.550478 10.482169 32 H 8.287284 5.793902 5.429626 5.613591 6.125578 33 H 4.976089 6.014427 5.567991 2.730987 3.430517 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040091 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141017 7.660587 5.190280 5.092414 38 H 4.382216 10.826902 8.803290 7.130345 7.041920 39 H 6.736182 12.823160 10.462831 9.411622 9.314514 40 H 7.149969 11.629829 8.228997 9.037217 9.019530 41 H 4.964070 9.353433 5.950252 6.595751 6.614158 42 H 4.915406 6.231109 2.319008 3.301507 4.064194 43 H 3.896822 6.723814 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929409 6.025430 0.000000 10 N 15.551669 14.356991 13.522821 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786862 14.303566 13 C 3.592297 2.430298 1.440386 4.668064 12.103920 14 C 4.337861 3.386838 2.477414 3.778004 11.369501 15 C 4.484955 3.304178 2.947616 4.639427 12.053812 16 C 4.470670 3.855135 3.565061 5.563122 12.892531 17 C 5.183154 4.477038 4.553476 6.595664 13.669977 18 C 5.880367 4.692895 5.039126 6.838174 13.650309 19 C 5.869757 4.233038 4.611933 6.140158 12.897474 20 C 5.192172 3.494995 3.581924 5.041588 12.115576 21 C 5.764456 4.599149 3.765537 2.377534 9.926272 22 C 6.732213 5.833585 4.842605 1.341995 8.896677 23 C 8.440967 7.955048 6.795868 2.303915 7.769464 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321202 8.355434 2.435642 5.383634 26 C 11.270053 10.483530 9.437411 3.713692 4.829004 27 C 12.590348 11.707444 10.706115 4.855403 3.506361 28 C 13.002172 11.894284 11.008968 5.056412 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567243 8.752303 2.829914 4.828921 31 C 14.406687 13.246718 12.391722 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991488 34 H 4.291926 4.220767 3.696757 5.770601 13.117955 35 H 6.711910 5.591526 6.048861 7.762752 14.318786 36 H 6.271082 4.752653 4.175285 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706703 38 H 11.113026 10.540829 9.409800 4.073034 5.627614 39 H 13.384809 12.610730 11.561538 5.818419 3.488854 40 H 12.663888 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496831 2.051490 4.771949 11.978113 43 H 3.976959 3.229450 2.076829 4.559110 11.819205 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257533 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344731 3.973148 3.596001 2.563604 1.398168 17 C 4.845667 4.977254 4.736197 3.832049 2.395783 18 C 5.237632 5.729015 5.113388 4.359682 2.798106 19 C 5.075543 5.575836 4.446955 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829869 24 C 9.012552 7.591860 5.670033 4.785937 5.750578 25 C 10.377627 9.017452 6.990917 6.156747 7.027548 26 C 11.481548 9.980698 8.107873 7.287179 8.231474 27 C 12.749216 11.304547 9.344689 8.548200 9.429068 28 C 13.017579 11.747462 9.605189 8.834267 9.585645 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392048 13.155756 10.978237 10.229297 10.940143 32 H 1.081786 3.132140 4.452932 5.275247 4.931284 33 H 3.148273 1.080315 2.845329 3.366124 4.164422 34 H 4.495497 3.750800 3.837959 2.795647 2.181871 35 H 6.026296 6.686937 6.189005 5.445068 3.883778 36 H 5.947964 5.246321 2.895078 2.195103 2.667039 37 H 9.627319 7.870591 6.525836 5.665650 6.792306 38 H 11.451384 9.813120 8.150422 7.331464 8.366455 39 H 13.614510 12.086772 10.224336 9.433990 10.358330 40 H 12.455961 11.492257 9.143964 8.431331 8.956365 41 H 10.017132 9.040519 6.715184 5.953576 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268541 2.992967 22 C 4.481329 5.646963 6.067218 5.479317 4.284497 23 C 6.414970 7.602354 8.202054 7.777736 6.647826 24 C 6.527171 7.604948 7.972623 7.379533 6.293726 25 C 7.832811 8.820441 9.069048 8.415451 7.410137 26 C 8.945300 9.968639 10.312217 9.730759 8.717221 27 C 10.172057 11.131844 11.384889 10.759270 9.803853 28 C 10.416315 11.275083 11.357245 10.635654 9.762936 29 C 9.485151 10.280401 10.246935 9.451551 8.620877 30 C 8.160471 9.013468 9.047372 8.270072 7.369424 31 C 11.776177 12.586610 12.607953 11.866751 11.047563 32 H 5.000553 5.241986 5.486653 5.394424 5.087133 33 H 4.300743 5.449095 6.348520 6.246864 5.236273 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272333 8.465935 9.144896 8.791927 7.676539 38 H 8.983540 10.075296 10.557497 10.066545 9.009348 39 H 11.048871 12.032388 12.346617 11.765144 10.798665 40 H 9.907337 10.605311 10.431484 9.569855 8.831235 41 H 7.503734 8.288947 8.208082 7.354531 6.493000 42 H 4.066162 5.018159 5.097510 4.181088 2.926762 43 H 4.459000 5.692766 6.155185 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219033 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805644 9.842525 10.005952 11.351720 33 H 4.647219 5.271735 6.603639 7.213387 8.658365 34 H 3.873505 4.588181 6.223194 6.566500 7.935161 35 H 6.005749 7.061179 9.142902 8.881043 9.915783 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841465 2.712805 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403776 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088105 5.900055 7.096278 43 H 2.770797 3.486513 5.206120 5.384996 6.700210 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487293 13.738762 13.958789 12.959233 11.629352 33 H 9.507344 10.859040 11.417974 10.729578 9.360934 34 H 8.931251 10.212918 10.598094 9.781299 8.437585 35 H 11.153757 12.180391 12.100521 10.974757 9.830280 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884850 4.218161 5.267003 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300305 9.451338 9.560342 8.541181 7.253263 43 H 7.709354 8.960073 9.317241 8.507821 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836677 4.164461 0.000000 34 H 11.984375 5.223677 3.852398 0.000000 35 H 13.307599 6.126665 7.329445 4.260472 0.000000 36 H 8.631984 6.781972 5.425844 4.510785 5.821472 37 H 6.598441 10.681448 7.212188 6.970564 10.069942 38 H 4.576430 12.486838 9.236153 8.839404 11.426768 39 H 2.672284 14.623225 11.575188 11.020779 13.142576 40 H 2.674149 13.303328 11.360265 10.304007 11.101886 41 H 4.593631 10.882841 8.935056 7.895918 8.978540 42 H 10.884173 4.586840 3.829285 4.541556 6.136276 43 H 10.692096 5.131896 2.758263 4.519571 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210972 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547977 6.333952 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473777 10.384879 8.879241 43 H 3.314899 6.033929 7.672048 9.782417 9.039684 41 42 43 41 H 0.000000 42 H 6.513158 0.000000 43 H 6.669737 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6470344121 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000064 -0.000036 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2158 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2439 2008. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 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 0.000000171 0.000000064 0.000000246 2 9 -0.000001524 -0.000000427 0.000000709 3 9 -0.000000532 -0.000000197 -0.000000442 4 8 -0.000000512 -0.000000198 -0.000000031 5 1 -0.000000599 -0.000000156 0.000000273 6 7 -0.000001508 -0.000000529 -0.000000765 7 7 -0.000001226 -0.000000497 -0.000000808 8 7 -0.000000967 -0.000000345 -0.000000692 9 7 0.000000535 0.000000146 0.000000051 10 7 0.000002579 0.000000821 0.000000478 11 6 -0.000001536 -0.000000497 -0.000000831 12 6 -0.000001138 -0.000000343 -0.000000568 13 6 -0.000000601 -0.000000251 -0.000000622 14 6 -0.000000534 -0.000000070 -0.000000225 15 6 -0.000000721 -0.000000365 0.000000065 16 6 -0.000001050 -0.000000275 0.000000270 17 6 -0.000001295 -0.000000355 0.000000441 18 6 -0.000001273 -0.000000456 0.000000282 19 6 -0.000001021 -0.000000186 0.000000028 20 6 -0.000000753 -0.000000252 -0.000000118 21 6 -0.000000129 -0.000000082 -0.000000128 22 6 0.000000188 0.000000101 0.000000072 23 6 0.000000625 0.000000230 0.000000256 24 6 0.000000720 0.000000250 0.000000210 25 6 0.000001198 0.000000387 0.000000269 26 6 0.000001458 0.000000489 0.000000374 27 6 0.000001812 0.000000594 0.000000468 28 6 0.000001905 0.000000584 0.000000350 29 6 0.000001598 0.000000535 0.000000249 30 6 0.000001258 0.000000368 0.000000172 31 6 0.000002228 0.000000772 0.000000536 32 1 -0.000001791 -0.000000626 -0.000000931 33 1 -0.000001007 -0.000000360 -0.000000513 34 1 -0.000001069 -0.000000303 0.000000398 35 1 -0.000001442 -0.000000409 0.000000481 36 1 -0.000000066 -0.000000031 -0.000000229 37 1 0.000000814 0.000000285 0.000000425 38 1 0.000001402 0.000000443 0.000000449 39 1 0.000002024 0.000000669 0.000000577 40 1 0.000001670 0.000000541 0.000000205 41 1 0.000001026 0.000000329 0.000000095 42 1 -0.000000511 -0.000000216 -0.000000787 43 1 -0.000000404 -0.000000180 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 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 23 24 25 83 DE= -5.23D-11 DEPred=-7.33D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00065 0.00258 0.00342 0.00518 0.00674 Eigenvalues --- 0.01147 0.01495 0.01552 0.01706 0.01798 Eigenvalues --- 0.01816 0.01845 0.01939 0.02069 0.02076 Eigenvalues --- 0.02092 0.02132 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02188 0.02211 0.02219 0.02282 Eigenvalues --- 0.02390 0.02429 0.02486 0.02498 0.02513 Eigenvalues --- 0.02540 0.03941 0.04795 0.05028 0.05506 Eigenvalues --- 0.05918 0.06356 0.06691 0.07108 0.07397 Eigenvalues --- 0.07752 0.08493 0.09334 0.11277 0.12735 Eigenvalues --- 0.14969 0.15634 0.15812 0.15925 0.15973 Eigenvalues --- 0.15996 0.16006 0.16011 0.16057 0.16091 Eigenvalues --- 0.16222 0.16306 0.18919 0.21442 0.22065 Eigenvalues --- 0.22708 0.23010 0.23203 0.23644 0.23825 Eigenvalues --- 0.23862 0.24106 0.24238 0.24725 0.25009 Eigenvalues --- 0.25144 0.25270 0.25845 0.26214 0.26343 Eigenvalues --- 0.27678 0.28588 0.32084 0.33577 0.34299 Eigenvalues --- 0.34512 0.34737 0.34988 0.35239 0.35347 Eigenvalues --- 0.35366 0.35382 0.35450 0.35546 0.35835 Eigenvalues --- 0.35899 0.36034 0.36475 0.36759 0.40166 Eigenvalues --- 0.40836 0.40923 0.41286 0.42076 0.42563 Eigenvalues --- 0.43273 0.44112 0.44739 0.45700 0.45941 Eigenvalues --- 0.46679 0.46808 0.46999 0.47799 0.48796 Eigenvalues --- 0.49686 0.50815 0.51851 0.52454 0.52632 Eigenvalues --- 0.53788 0.53973 0.54500 0.55735 0.57383 Eigenvalues --- 0.60014 0.66250 1.26682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.69994682D-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= 6.52687181D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004669 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07058 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 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0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17966 D44 1.01770 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0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08273 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09283 0.00000 0.00000 0.00007 0.00007 -3.09276 D80 0.04958 0.00000 0.00000 0.00006 0.00006 0.04964 D81 0.05905 0.00000 0.00000 0.00007 0.00007 0.05911 D82 -3.08174 0.00000 0.00000 0.00006 0.00006 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.593410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200590 5.357233 7.722659 2 9 0 -0.350021 7.417890 1.469924 3 9 0 2.952525 10.149523 4.814070 4 8 0 2.729952 5.925617 5.047764 5 1 0 1.785328 5.732444 4.980154 6 7 0 5.158027 6.088366 1.631737 7 7 0 4.905994 8.150168 2.525452 8 7 0 4.745912 7.199236 3.470951 9 7 0 1.882785 7.727778 8.746259 10 7 0 -0.105398 9.146804 15.942444 11 6 0 5.151568 7.433757 1.444405 12 6 0 4.894504 5.980104 2.920749 13 6 0 4.414263 7.548978 4.828302 14 6 0 2.914458 7.317073 5.135125 15 6 0 2.014344 8.094523 4.123211 16 6 0 1.193769 7.391109 3.236227 17 6 0 0.433777 8.105533 2.322804 18 6 0 0.417070 9.501067 2.306690 19 6 0 1.256541 10.198859 3.160266 20 6 0 2.045260 9.486315 4.024092 21 6 0 2.562788 7.842216 6.470920 22 6 0 2.206184 7.121753 7.593394 23 6 0 1.769278 5.504720 9.340524 24 6 0 1.643056 6.851373 9.725533 25 6 0 1.270659 7.321038 11.068374 26 6 0 1.069964 6.427783 12.128688 27 6 0 0.715981 6.893174 13.384894 28 6 0 0.558416 8.268911 13.596057 29 6 0 0.758812 9.171514 12.542641 30 6 0 1.112045 8.695775 11.291327 31 6 0 0.192383 8.753048 14.890474 32 1 0 5.339402 7.900514 0.486742 33 1 0 4.803755 5.067502 3.491715 34 1 0 1.168456 6.308362 3.198733 35 1 0 -0.298908 9.996217 1.650125 36 1 0 2.576826 8.920263 6.596038 37 1 0 1.618828 4.621670 9.947165 38 1 0 1.191442 5.359527 11.987093 39 1 0 0.562330 6.197525 14.202330 40 1 0 0.636442 10.236010 12.709946 41 1 0 1.268449 9.385513 10.469670 42 1 0 4.668204 8.597162 4.970410 43 1 0 4.998963 6.932052 5.514917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060356 0.000000 3 F 5.656089 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799029 4.440963 4.571709 0.966541 0.000000 6 N 6.810310 5.668546 5.611103 4.194195 4.765886 7 N 6.490814 5.410736 3.612649 4.005726 4.648603 8 N 5.286649 5.479092 3.704645 2.858765 3.632386 9 N 2.601584 7.617513 4.740391 4.200517 4.263145 10 N 9.340411 14.577476 11.584345 11.709368 11.636344 11 C 7.241319 5.501671 4.854464 4.595966 5.169870 12 C 5.541072 5.628247 4.973933 3.035201 3.737574 13 C 4.252223 5.830462 2.983239 2.349546 3.199087 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525867 3.617732 2.362308 2.463949 2.523136 16 C 5.027764 2.346025 3.632032 2.790911 2.478384 17 C 6.311355 1.347070 4.090036 4.177302 3.810478 18 C 7.048760 2.372390 3.624360 5.064262 4.818927 19 C 6.719226 3.629337 2.369359 4.898385 4.851852 20 C 5.545524 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802971 2.867179 2.393046 2.697771 22 C 1.769257 6.642196 4.177208 2.860998 2.989369 23 C 1.680854 8.372455 6.592652 4.419032 4.366343 24 C 2.560235 8.511662 6.059289 4.890797 4.877589 25 C 3.989375 9.734795 7.067201 6.350157 6.313077 26 C 4.673059 10.798422 8.420156 7.290214 7.217811 27 C 6.051783 11.974064 9.437424 8.631338 8.551635 28 C 6.758062 12.189856 9.294716 9.125783 9.064919 29 C 6.313453 11.265424 8.093188 8.402049 8.370912 30 C 5.006614 10.011522 6.888803 7.019507 7.004681 31 C 8.181811 13.497704 10.540515 10.550477 10.482174 32 H 8.287274 5.793885 5.429640 5.613587 6.125579 33 H 4.976073 6.014431 5.568000 2.730991 3.430525 34 H 4.736650 2.554527 4.532851 2.450240 1.971210 35 H 8.040108 2.585122 4.539370 6.106368 5.797663 36 H 3.755797 6.091026 2.197190 3.374685 3.660565 37 H 2.414110 9.141052 7.660586 5.190280 5.092420 38 H 4.382212 10.826995 8.803280 7.130341 7.041944 39 H 6.736180 12.823253 10.462827 9.411620 9.314535 40 H 7.149968 11.629832 8.229008 9.037218 9.019519 41 H 4.964070 9.353417 5.950263 6.595751 6.614141 42 H 4.915397 6.231105 2.319013 3.301507 4.064194 43 H 3.896803 6.723811 3.877011 2.525778 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001956 6.929405 6.025423 0.000000 10 N 15.551656 14.356985 13.522809 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005527 15.516551 12 C 1.320120 2.205804 1.345766 6.786854 14.303550 13 C 3.592297 2.430298 1.440386 4.668055 12.103906 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947616 4.639438 12.053832 16 C 4.470667 3.855125 3.565056 5.563141 12.892565 17 C 5.183153 4.477028 4.553473 6.595687 13.670023 18 C 5.880371 4.692891 5.039126 6.838196 13.650357 19 C 5.869765 4.233040 4.611937 6.140174 12.897510 20 C 5.192181 3.494998 3.581929 5.041598 12.115597 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833580 4.842598 1.341995 8.896677 23 C 8.440951 7.955036 6.795854 2.303915 7.769461 24 C 8.857016 8.010918 6.990602 1.335865 6.853909 25 C 10.280137 9.321194 8.355421 2.435643 5.383633 26 C 11.270024 10.483506 9.437380 3.713690 4.829004 27 C 12.590321 11.707422 10.706086 4.855402 3.506361 28 C 13.002159 11.894277 11.008955 5.056413 2.591694 29 C 12.161691 10.889736 10.103584 4.214286 3.508009 30 C 10.792415 9.567252 8.752308 2.829917 4.828921 31 C 14.406674 13.246712 12.391709 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955314 16.434044 33 H 2.151091 3.232174 2.132621 6.574144 13.991466 34 H 4.291917 4.220752 3.696748 5.770620 13.117988 35 H 6.711913 5.591521 6.048861 7.762778 14.318846 36 H 6.271086 4.752657 4.175288 2.554831 9.726302 37 H 9.155515 8.850852 7.639623 3.340622 7.706696 38 H 11.112983 10.540789 9.409754 4.073030 5.627615 39 H 13.384773 12.610699 11.561499 5.818418 3.488854 40 H 12.663901 11.238493 10.557876 4.853392 3.490808 41 H 10.203384 8.824308 8.115086 2.468935 5.647627 42 H 4.204845 2.496832 2.051490 4.771941 11.978101 43 H 3.976957 3.229451 2.076829 4.559092 11.819177 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769881 2.560153 1.561603 0.000000 16 C 4.344723 3.973147 3.595998 2.563603 1.398168 17 C 4.845659 4.977255 4.736194 3.832048 2.395783 18 C 5.237630 5.729020 5.113387 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529562 4.650707 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492417 1.477767 2.424085 22 C 6.825153 5.510358 3.564249 2.565714 3.609052 23 C 8.803964 7.155875 5.615611 4.720322 5.829880 24 C 9.012542 7.591845 5.670019 4.785936 5.750591 25 C 10.377618 9.017436 6.990902 6.156747 7.027563 26 C 11.481524 9.980665 8.107839 7.287175 8.231497 27 C 12.749194 11.304516 9.344658 8.548197 9.429091 28 C 13.017572 11.747446 9.605175 8.834268 9.585664 29 C 12.061798 10.948510 8.689418 7.934548 8.580389 30 C 10.717850 9.578541 7.347822 6.561123 7.249658 31 C 14.392041 13.155740 10.978223 10.229299 10.940163 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164428 34 H 4.495482 3.750795 3.837953 2.795646 2.181870 35 H 6.026293 6.686941 6.189004 5.445068 3.883778 36 H 5.947968 5.246324 2.895080 2.195103 2.667041 37 H 9.627306 7.870573 6.525822 5.665649 6.792318 38 H 11.451345 9.813072 8.150372 7.331455 8.366482 39 H 13.614479 12.086731 10.224295 9.433986 10.358358 40 H 12.455978 11.492267 9.143980 8.431338 8.956372 41 H 10.017154 9.040536 6.715209 5.953583 6.519245 42 H 3.744311 3.331864 1.087828 2.177472 2.830788 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541320 4.669999 4.969578 4.268545 2.992969 22 C 4.481343 5.646979 6.067232 5.479327 4.284503 23 C 6.414991 7.602380 8.202078 7.777752 6.647836 24 C 6.527194 7.604977 7.972651 7.379552 6.293737 25 C 7.832838 8.820476 9.069082 8.415475 7.410151 26 C 8.945344 9.968698 10.312274 9.730797 8.717241 27 C 10.172102 11.131904 11.384949 10.759311 9.803875 28 C 10.416346 11.275125 11.357288 10.635685 9.762954 29 C 9.485166 10.280420 10.246955 9.451568 8.620889 30 C 8.160482 9.013480 9.047385 8.270084 7.369433 31 C 11.776210 12.586655 12.607999 11.866785 11.047583 32 H 5.000543 5.241975 5.486650 5.394430 5.087139 33 H 4.300747 5.449100 6.348527 6.246872 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849430 4.837394 3.896471 2.686612 37 H 7.272355 8.465962 9.144922 8.791944 7.676549 38 H 8.983595 10.075370 10.557566 10.066590 9.009371 39 H 11.048925 12.032462 12.346689 11.765193 10.798691 40 H 9.907341 10.605315 10.431491 9.569863 8.831244 41 H 7.503727 8.288935 8.208071 7.354526 6.493001 42 H 4.066159 5.018155 5.097508 4.181088 2.926763 43 H 4.458997 5.692764 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019924 4.726678 3.019097 2.506595 1.400874 27 C 7.219031 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472029 5.549005 4.971919 3.755135 2.420684 30 C 5.105834 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621191 5.691875 4.221585 32 H 6.597225 7.805641 9.842514 10.005945 11.351714 33 H 4.647219 5.271726 6.603619 7.213370 8.658346 34 H 3.873510 4.588195 6.223217 6.566523 7.935188 35 H 6.005755 7.061196 9.142931 8.881075 9.915823 36 H 1.085373 2.089673 4.455364 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943623 38 H 6.202620 4.841459 2.712803 2.746673 2.167451 39 H 8.153621 6.872734 5.057060 4.651579 3.403775 40 H 6.954602 6.192074 5.917890 4.623393 3.405004 41 H 4.477396 3.778481 4.072635 2.667572 2.149537 42 H 2.693371 3.888241 6.088092 5.900042 7.096264 43 H 2.770793 3.486498 5.206094 5.384971 6.700183 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487271 13.738744 13.958785 12.959242 11.629361 33 H 9.507306 10.859004 11.417953 10.729573 9.360931 34 H 8.931297 10.212963 10.598124 9.781312 8.437594 35 H 11.153826 12.180463 12.100574 10.974782 9.830296 36 H 6.252464 7.325326 7.314267 6.223375 4.923588 37 H 2.884847 4.218157 5.266996 5.308221 4.319946 38 H 1.084425 2.128846 3.384376 3.876474 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300270 9.451305 9.560328 8.541189 7.253273 43 H 7.709299 8.960022 9.317214 8.507819 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836655 4.164461 0.000000 34 H 11.984407 5.223661 3.852398 0.000000 35 H 13.307655 6.126661 7.329452 4.260472 0.000000 36 H 8.631987 6.781977 5.425846 4.510788 5.821476 37 H 6.598434 10.681436 7.212167 6.970588 10.069973 38 H 4.576431 12.486804 9.236100 8.839462 11.426852 39 H 2.672284 14.623198 11.575142 11.020835 13.142665 40 H 2.674148 13.303348 11.360271 10.304010 11.101893 41 H 4.593631 10.882864 8.935069 7.895909 8.978527 42 H 10.884160 4.586841 3.829284 4.541550 6.136274 43 H 10.692068 5.131896 2.758260 4.519566 7.238312 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607693 2.210972 0.000000 39 H 8.326294 4.658963 2.450570 0.000000 40 H 6.547988 6.333944 4.960910 4.306049 0.000000 41 H 4.115013 4.805203 4.303146 4.959297 2.478228 42 H 2.668505 7.061962 8.473724 10.384835 8.879264 43 H 3.314899 6.033904 7.671970 9.782351 9.039699 41 42 43 41 H 0.000000 42 H 6.513193 0.000000 43 H 6.669766 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167496 0.0585084 0.0553870 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 2805.6465991767 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000066 0.000037 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2478 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0070 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 0.000000211 0.000000080 0.000000149 2 9 -0.000001528 -0.000000421 0.000000726 3 9 -0.000000547 -0.000000210 -0.000000450 4 8 -0.000000555 -0.000000140 -0.000000019 5 1 -0.000000595 -0.000000171 0.000000265 6 7 -0.000001514 -0.000000466 -0.000000699 7 7 -0.000001188 -0.000000406 -0.000000813 8 7 -0.000001004 -0.000000333 -0.000000707 9 7 0.000000517 0.000000196 0.000000045 10 7 0.000002561 0.000000830 0.000000489 11 6 -0.000001558 -0.000000579 -0.000000834 12 6 -0.000001137 -0.000000431 -0.000000627 13 6 -0.000000599 -0.000000228 -0.000000642 14 6 -0.000000445 -0.000000229 -0.000000185 15 6 -0.000000796 -0.000000194 -0.000000002 16 6 -0.000001029 -0.000000327 0.000000298 17 6 -0.000001266 -0.000000358 0.000000442 18 6 -0.000001222 -0.000000306 0.000000371 19 6 -0.000001023 -0.000000423 -0.000000006 20 6 -0.000000783 -0.000000213 -0.000000138 21 6 -0.000000114 0.000000009 -0.000000205 22 6 0.000000144 0.000000004 0.000000056 23 6 0.000000671 0.000000201 0.000000288 24 6 0.000000832 0.000000243 0.000000252 25 6 0.000001125 0.000000400 0.000000264 26 6 0.000001422 0.000000476 0.000000441 27 6 0.000001786 0.000000598 0.000000468 28 6 0.000001889 0.000000605 0.000000400 29 6 0.000001636 0.000000506 0.000000262 30 6 0.000001255 0.000000411 0.000000207 31 6 0.000002270 0.000000727 0.000000448 32 1 -0.000001803 -0.000000617 -0.000000908 33 1 -0.000001009 -0.000000355 -0.000000521 34 1 -0.000001069 -0.000000308 0.000000385 35 1 -0.000001427 -0.000000416 0.000000492 36 1 -0.000000057 -0.000000022 -0.000000224 37 1 0.000000775 0.000000259 0.000000401 38 1 0.000001356 0.000000470 0.000000488 39 1 0.000002012 0.000000667 0.000000567 40 1 0.000001688 0.000000537 0.000000200 41 1 0.000001045 0.000000330 0.000000099 42 1 -0.000000533 -0.000000212 -0.000000791 43 1 -0.000000392 -0.000000180 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000027 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 23 24 25 84 DE= 7.05D-11 DEPred=-6.59D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00080 0.00271 0.00319 0.00515 0.00660 Eigenvalues --- 0.01143 0.01485 0.01550 0.01706 0.01795 Eigenvalues --- 0.01803 0.01845 0.01936 0.02070 0.02076 Eigenvalues --- 0.02094 0.02134 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02189 0.02211 0.02219 0.02287 Eigenvalues --- 0.02392 0.02429 0.02484 0.02504 0.02514 Eigenvalues --- 0.02540 0.03926 0.04790 0.05030 0.05505 Eigenvalues --- 0.05894 0.06347 0.06684 0.07115 0.07394 Eigenvalues --- 0.07738 0.08493 0.09309 0.11255 0.12743 Eigenvalues --- 0.14998 0.15602 0.15797 0.15924 0.15965 Eigenvalues --- 0.15996 0.16005 0.16011 0.16058 0.16091 Eigenvalues --- 0.16223 0.16273 0.18846 0.21414 0.22066 Eigenvalues --- 0.22703 0.23012 0.23212 0.23623 0.23787 Eigenvalues --- 0.23856 0.24111 0.24217 0.24704 0.25009 Eigenvalues --- 0.25138 0.25271 0.25843 0.26234 0.26331 Eigenvalues --- 0.27683 0.28596 0.32075 0.33613 0.34270 Eigenvalues --- 0.34512 0.34680 0.34988 0.35235 0.35347 Eigenvalues --- 0.35367 0.35382 0.35450 0.35546 0.35829 Eigenvalues --- 0.35894 0.36034 0.36313 0.36727 0.40131 Eigenvalues --- 0.40805 0.40940 0.41286 0.42074 0.42565 Eigenvalues --- 0.43272 0.44079 0.44736 0.45699 0.45897 Eigenvalues --- 0.46681 0.46804 0.46999 0.47809 0.48753 Eigenvalues --- 0.49691 0.50782 0.51846 0.52450 0.52584 Eigenvalues --- 0.53719 0.53978 0.54505 0.55738 0.57397 Eigenvalues --- 0.60008 0.66320 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.57624646D-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: 0.33993 0.66007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003164 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 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1.95703 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 -0.00000 -0.00000 -0.00000 1.84591 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 -0.00000 0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 A30 2.07192 -0.00000 -0.00000 0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07058 0.00000 -0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 -0.00000 0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 -0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 -0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 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2.10977 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A64 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D4 3.13748 -0.00000 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2.00507 0.00000 0.00000 0.00000 0.00000 2.00507 D42 -1.08077 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17966 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01769 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10056 -0.00000 -0.00001 -0.00000 -0.00001 0.10055 D46 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 -0.00001 -0.00000 -0.00001 -1.94695 D48 1.20174 -0.00000 -0.00001 -0.00000 -0.00001 1.20173 D49 2.23853 -0.00000 -0.00001 -0.00000 -0.00001 2.23852 D50 -0.89598 -0.00000 -0.00001 -0.00000 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05278 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08273 -0.00000 0.00000 0.00000 0.00001 0.08274 D72 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11810 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 -0.00000 0.00000 -0.00000 3.13502 D77 -3.13209 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.345688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357231 7.722663 2 9 0 -0.350041 7.417870 1.469956 3 9 0 2.952527 10.149521 4.814066 4 8 0 2.729975 5.925614 5.047767 5 1 0 1.785352 5.732435 4.980159 6 7 0 5.158024 6.088382 1.631722 7 7 0 4.905988 8.150181 2.525441 8 7 0 4.745916 7.199247 3.470940 9 7 0 1.882797 7.727776 8.746260 10 7 0 -0.105423 9.146813 15.942431 11 6 0 5.151557 7.433773 1.444391 12 6 0 4.894510 5.980116 2.920735 13 6 0 4.414275 7.548985 4.828294 14 6 0 2.914473 7.317071 5.135127 15 6 0 2.014347 8.094516 4.123219 16 6 0 1.193766 7.391097 3.236245 17 6 0 0.433763 8.105516 2.322828 18 6 0 0.417049 9.501051 2.306713 19 6 0 1.256526 10.198847 3.160280 20 6 0 2.045256 9.486308 4.024099 21 6 0 2.562806 7.842213 6.470922 22 6 0 2.206201 7.121750 7.593397 23 6 0 1.769292 5.504718 9.340527 24 6 0 1.643065 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069911 6.427782 12.128675 27 6 0 0.715921 6.893175 13.384878 28 6 0 0.558404 8.268916 13.596049 29 6 0 0.758854 9.171521 12.542645 30 6 0 1.112092 8.695779 11.291333 31 6 0 0.192364 8.753055 14.890464 32 1 0 5.339382 7.900532 0.486728 33 1 0 4.803770 5.067512 3.491700 34 1 0 1.168456 6.308350 3.198752 35 1 0 -0.298939 9.996197 1.650155 36 1 0 2.576842 8.920260 6.596040 37 1 0 1.618845 4.621668 9.947167 38 1 0 1.191348 5.359522 11.987073 39 1 0 0.562228 6.197525 14.202304 40 1 0 0.636521 10.236020 12.709956 41 1 0 1.268538 9.385518 10.469685 42 1 0 4.668210 8.597170 4.970402 43 1 0 4.998983 6.932061 5.514904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060341 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810319 5.668553 5.611095 4.194196 4.765884 7 N 6.490821 5.410745 3.612641 4.005728 4.648602 8 N 5.286658 5.479098 3.704639 2.858765 3.632384 9 N 2.601584 7.617493 4.740392 4.200517 4.263144 10 N 9.340413 14.577435 11.584342 11.709369 11.636340 11 C 7.241327 5.501681 4.854455 4.595967 5.169869 12 C 5.541083 5.628252 4.973926 3.035201 3.737571 13 C 4.252231 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525861 3.617732 2.362308 2.463949 2.523135 16 C 5.027753 2.346025 3.632033 2.790912 2.478380 17 C 6.311343 1.347070 4.090036 4.177303 3.810475 18 C 7.048749 2.372390 3.624359 5.064262 4.818925 19 C 6.719218 3.629337 2.369359 4.898386 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642183 4.177209 2.860999 2.989368 23 C 1.680854 8.372431 6.592654 4.419033 4.366339 24 C 2.560235 8.511636 6.059290 4.890798 4.877586 25 C 3.989375 9.734764 7.067201 6.350157 6.313074 26 C 4.673061 10.798371 8.420159 7.290216 7.217800 27 C 6.051785 11.974011 9.437425 8.631339 8.551625 28 C 6.758063 12.189819 9.294715 9.125783 9.064916 29 C 6.313454 11.265407 8.093183 8.402050 8.370914 30 C 5.006614 10.011510 6.888799 7.019508 7.004685 31 C 8.181812 13.497665 10.540512 10.550478 10.482171 32 H 8.287281 5.793896 5.429630 5.613589 6.125577 33 H 4.976085 6.014433 5.567995 2.730990 3.430522 34 H 4.736639 2.554526 4.532851 2.450242 1.971205 35 H 8.040094 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197192 3.374686 3.660568 37 H 2.414109 9.141027 7.660587 5.190281 5.092416 38 H 4.382214 10.826930 8.803286 7.130344 7.041927 39 H 6.736181 12.823188 10.462830 9.411622 9.314521 40 H 7.149969 11.629827 8.229000 9.037218 9.019526 41 H 4.964070 9.353425 5.950256 6.595752 6.614152 42 H 4.915404 6.231109 2.319009 3.301507 4.064194 43 H 3.896817 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929407 6.025428 0.000000 10 N 15.551665 14.356989 13.522817 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786860 14.303562 13 C 3.592297 2.430298 1.440386 4.668062 12.103916 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639429 12.053818 16 C 4.470671 3.855131 3.565060 5.563127 12.892540 17 C 5.183156 4.477035 4.553477 6.595670 13.669989 18 C 5.880371 4.692894 5.039128 6.838179 13.650322 19 C 5.869762 4.233039 4.611936 6.140161 12.897483 20 C 5.192176 3.494995 3.581926 5.041590 12.115582 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842603 1.341995 8.896677 23 C 8.440963 7.955044 6.795864 2.303915 7.769463 24 C 8.857025 8.010924 6.990611 1.335865 6.853910 25 C 10.280147 9.321199 8.355430 2.435643 5.383633 26 C 11.270044 10.483522 9.437401 3.713691 4.829004 27 C 12.590340 11.707437 10.706106 4.855403 3.506361 28 C 13.002168 11.894282 11.008964 5.056413 2.591694 29 C 12.161690 10.889731 10.103582 4.214284 3.508009 30 C 10.792414 9.567246 8.752305 2.829915 4.828922 31 C 14.406683 13.246716 12.391718 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574152 13.991482 34 H 4.291925 4.220762 3.696755 5.770606 13.117965 35 H 6.711915 5.591525 6.048863 7.762758 14.318801 36 H 6.271084 4.752653 4.175286 2.554831 9.726299 37 H 9.155527 8.850861 7.639634 3.340622 7.706700 38 H 11.113013 10.540816 9.409785 4.073033 5.627615 39 H 13.384797 12.610719 11.561525 5.818418 3.488854 40 H 12.663893 11.238480 10.557866 4.853389 3.490808 41 H 10.203373 8.824291 8.115071 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978110 43 H 3.976958 3.229451 2.076829 4.559105 11.819197 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344729 3.973150 3.596001 2.563604 1.398168 17 C 4.845665 4.977257 4.736197 3.832048 2.395783 18 C 5.237633 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510363 3.564255 2.565715 3.609046 23 C 8.803972 7.155887 5.615622 4.720323 5.829871 24 C 9.012549 7.591856 5.670029 4.785937 5.750581 25 C 10.377624 9.017447 6.990912 6.156747 7.027552 26 C 11.481540 9.980688 8.107862 7.287178 8.231481 27 C 12.749209 11.304538 9.344680 8.548199 9.429074 28 C 13.017577 11.747458 9.605185 8.834267 9.585650 29 C 12.061793 10.948511 8.689416 7.934546 8.580381 30 C 10.717845 9.578541 7.347818 6.561120 7.249651 31 C 14.392046 13.155751 10.978232 10.229298 10.940149 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495492 3.750801 3.837958 2.795647 2.181871 35 H 6.026297 6.686942 6.189006 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627315 7.870586 6.525832 5.665650 6.792309 38 H 11.451371 9.813105 8.150406 7.331461 8.366463 39 H 13.614499 12.086759 10.224323 9.433989 10.358338 40 H 12.455967 11.492261 9.143970 8.431333 8.956367 41 H 10.017139 9.040525 6.715193 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541315 4.669993 4.969573 4.268541 2.992967 22 C 4.481333 5.646967 6.067221 5.479319 4.284498 23 C 6.414976 7.602361 8.202059 7.777740 6.647828 24 C 6.527177 7.604955 7.972630 7.379537 6.293728 25 C 7.832818 8.820450 9.069056 8.415457 7.410140 26 C 8.945313 9.968656 10.312233 9.730769 8.717226 27 C 10.172070 11.131861 11.384906 10.759281 9.803859 28 C 10.416323 11.275094 11.357256 10.635661 9.762941 29 C 9.485154 10.280404 10.246938 9.451554 8.620879 30 C 8.160473 9.013469 9.047373 8.270073 7.369426 31 C 11.776186 12.586622 12.607965 11.866759 11.047568 32 H 5.000550 5.241982 5.486653 5.394427 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272339 8.465942 9.144902 8.791931 7.676542 38 H 8.983556 10.075318 10.557517 10.066558 9.009355 39 H 11.048887 12.032410 12.346637 11.765158 10.798673 40 H 9.907337 10.605310 10.431483 9.569855 8.831236 41 H 7.503730 8.288941 8.208075 7.354526 6.492999 42 H 4.066162 5.018159 5.097510 4.181089 2.926764 43 H 4.458999 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842521 10.005950 11.351718 33 H 4.647220 5.271733 6.603634 7.213383 8.658360 34 H 3.873506 4.588185 6.223201 6.566506 7.935169 35 H 6.005750 7.061183 9.142909 8.881051 9.915792 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888246 6.088102 5.900051 7.096274 43 H 2.770796 3.486509 5.206112 5.384989 6.700202 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487285 13.738756 13.958788 12.959236 11.629355 33 H 9.507332 10.859029 11.417968 10.729578 9.360934 34 H 8.931265 10.212931 10.598102 9.781302 8.437587 35 H 11.153776 12.180411 12.100534 10.974761 9.830281 36 H 6.252466 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267000 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300294 9.451327 9.560337 8.541184 7.253267 43 H 7.709337 8.960057 9.317233 8.507821 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836671 4.164461 0.000000 34 H 11.984384 5.223671 3.852402 0.000000 35 H 13.307613 6.126665 7.329452 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598439 10.681445 7.212183 6.970571 10.069949 38 H 4.576431 12.486827 9.236136 8.839422 11.426792 39 H 2.672284 14.623216 11.575174 11.020796 13.142602 40 H 2.674148 13.303335 11.360268 10.304007 11.101883 41 H 4.593631 10.882848 8.935061 7.895914 8.978532 42 H 10.884169 4.586840 3.829284 4.541555 6.136276 43 H 10.692087 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210972 0.000000 39 H 8.326296 4.658965 2.450570 0.000000 40 H 6.547980 6.333949 4.960909 4.306049 0.000000 41 H 4.115004 4.805207 4.303146 4.959296 2.478228 42 H 2.668503 7.061972 8.473760 10.384864 8.879249 43 H 3.314899 6.033922 7.672023 9.782396 9.039690 41 42 43 41 H 0.000000 42 H 6.513170 0.000000 43 H 6.669748 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167490 0.0585084 0.0553871 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 2805.6468902059 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2039 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3341 2671. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 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 0.000000189 0.000000068 0.000000166 2 9 -0.000001529 -0.000000426 0.000000724 3 9 -0.000000554 -0.000000206 -0.000000454 4 8 -0.000000564 -0.000000181 -0.000000015 5 1 -0.000000565 -0.000000156 0.000000269 6 7 -0.000001512 -0.000000525 -0.000000676 7 7 -0.000001221 -0.000000401 -0.000000838 8 7 -0.000000967 -0.000000366 -0.000000689 9 7 0.000000515 0.000000160 0.000000067 10 7 0.000002563 0.000000835 0.000000512 11 6 -0.000001536 -0.000000527 -0.000000821 12 6 -0.000001154 -0.000000430 -0.000000649 13 6 -0.000000588 -0.000000215 -0.000000616 14 6 -0.000000510 -0.000000184 -0.000000164 15 6 -0.000000781 -0.000000208 -0.000000024 16 6 -0.000001035 -0.000000299 0.000000289 17 6 -0.000001283 -0.000000371 0.000000440 18 6 -0.000001257 -0.000000372 0.000000323 19 6 -0.000000992 -0.000000325 0.000000037 20 6 -0.000000764 -0.000000249 -0.000000122 21 6 -0.000000118 -0.000000049 -0.000000124 22 6 0.000000194 0.000000078 -0.000000002 23 6 0.000000643 0.000000222 0.000000310 24 6 0.000000784 0.000000261 0.000000219 25 6 0.000001157 0.000000370 0.000000280 26 6 0.000001447 0.000000480 0.000000404 27 6 0.000001811 0.000000592 0.000000467 28 6 0.000001888 0.000000627 0.000000391 29 6 0.000001605 0.000000516 0.000000260 30 6 0.000001243 0.000000402 0.000000209 31 6 0.000002269 0.000000724 0.000000428 32 1 -0.000001797 -0.000000618 -0.000000918 33 1 -0.000001006 -0.000000338 -0.000000525 34 1 -0.000001063 -0.000000310 0.000000392 35 1 -0.000001430 -0.000000411 0.000000477 36 1 -0.000000063 -0.000000041 -0.000000234 37 1 0.000000795 0.000000272 0.000000412 38 1 0.000001386 0.000000465 0.000000471 39 1 0.000002024 0.000000666 0.000000574 40 1 0.000001676 0.000000529 0.000000196 41 1 0.000001030 0.000000329 0.000000090 42 1 -0.000000526 -0.000000214 -0.000000794 43 1 -0.000000404 -0.000000173 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000791 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 0.000000008 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 23 24 25 85 DE= -4.91D-11 DEPred=-1.35D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00259 0.00338 0.00519 0.00683 Eigenvalues --- 0.01151 0.01495 0.01552 0.01706 0.01798 Eigenvalues --- 0.01817 0.01845 0.01942 0.02070 0.02076 Eigenvalues --- 0.02093 0.02132 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02189 0.02211 0.02219 0.02283 Eigenvalues --- 0.02392 0.02429 0.02487 0.02503 0.02516 Eigenvalues --- 0.02541 0.03942 0.04796 0.05030 0.05505 Eigenvalues --- 0.05927 0.06364 0.06690 0.07105 0.07397 Eigenvalues --- 0.07744 0.08493 0.09335 0.11274 0.12732 Eigenvalues --- 0.14962 0.15634 0.15813 0.15925 0.15973 Eigenvalues --- 0.15996 0.16006 0.16011 0.16058 0.16091 Eigenvalues --- 0.16225 0.16307 0.18933 0.21447 0.22065 Eigenvalues --- 0.22707 0.23005 0.23202 0.23645 0.23817 Eigenvalues --- 0.23866 0.24116 0.24239 0.24726 0.25011 Eigenvalues --- 0.25145 0.25276 0.25843 0.26237 0.26349 Eigenvalues --- 0.27687 0.28597 0.32078 0.33588 0.34302 Eigenvalues --- 0.34499 0.34733 0.34988 0.35240 0.35347 Eigenvalues --- 0.35366 0.35381 0.35450 0.35548 0.35838 Eigenvalues --- 0.35899 0.36037 0.36462 0.36757 0.40177 Eigenvalues --- 0.40857 0.40926 0.41286 0.42068 0.42566 Eigenvalues --- 0.43278 0.44109 0.44747 0.45700 0.45936 Eigenvalues --- 0.46679 0.46811 0.47008 0.47817 0.48789 Eigenvalues --- 0.49706 0.50818 0.51861 0.52448 0.52633 Eigenvalues --- 0.53796 0.53970 0.54500 0.55750 0.57394 Eigenvalues --- 0.60016 0.66264 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.19580820D-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: 0.78826 0.21174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 -0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 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A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 -0.00000 0.00000 0.00000 1.83689 A22 1.95703 0.00000 -0.00000 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0.00000 -0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08896 -0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 -0.00000 0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 -0.00000 0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D4 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D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.834724D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357231 7.722663 2 9 0 -0.350037 7.417874 1.469950 3 9 0 2.952527 10.149521 4.814067 4 8 0 2.729970 5.925615 5.047766 5 1 0 1.785347 5.732437 4.980158 6 7 0 5.158023 6.088379 1.631724 7 7 0 4.905989 8.150178 2.525443 8 7 0 4.745915 7.199245 3.470942 9 7 0 1.882795 7.727776 8.746260 10 7 0 -0.105419 9.146811 15.942433 11 6 0 5.151559 7.433770 1.444394 12 6 0 4.894508 5.980113 2.920737 13 6 0 4.414272 7.548983 4.828295 14 6 0 2.914470 7.317071 5.135127 15 6 0 2.014346 8.094517 4.123218 16 6 0 1.193767 7.391099 3.236242 17 6 0 0.433766 8.105520 2.322823 18 6 0 0.417054 9.501054 2.306708 19 6 0 1.256530 10.198849 3.160277 20 6 0 2.045257 9.486309 4.024097 21 6 0 2.562802 7.842214 6.470922 22 6 0 2.206198 7.121750 7.593397 23 6 0 1.769290 5.504718 9.340527 24 6 0 1.643064 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069922 6.427782 12.128678 27 6 0 0.715934 6.893175 13.384881 28 6 0 0.558406 8.268915 13.596051 29 6 0 0.758845 9.171519 12.542644 30 6 0 1.112082 8.695778 11.291332 31 6 0 0.192367 8.753054 14.890466 32 1 0 5.339386 7.900529 0.486731 33 1 0 4.803765 5.067510 3.491702 34 1 0 1.168456 6.308352 3.198748 35 1 0 -0.298932 9.996201 1.650148 36 1 0 2.576839 8.920260 6.596040 37 1 0 1.618842 4.621668 9.947167 38 1 0 1.191368 5.359523 11.987077 39 1 0 0.562250 6.197525 14.202310 40 1 0 0.636503 10.236017 12.709954 41 1 0 1.268519 9.385517 10.469682 42 1 0 4.668209 8.597168 4.970403 43 1 0 4.998979 6.932059 5.514906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060344 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440960 4.571709 0.966541 0.000000 6 N 6.810317 5.668550 5.611096 4.194196 4.765884 7 N 6.490819 5.410744 3.612643 4.005728 4.648603 8 N 5.286656 5.479096 3.704640 2.858765 3.632385 9 N 2.601584 7.617497 4.740391 4.200517 4.263144 10 N 9.340412 14.577443 11.584342 11.709369 11.636341 11 C 7.241325 5.501678 4.854456 4.595967 5.169869 12 C 5.541080 5.628249 4.973927 3.035201 3.737571 13 C 4.252229 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525863 3.617732 2.362308 2.463949 2.523135 16 C 5.027755 2.346025 3.632033 2.790912 2.478381 17 C 6.311346 1.347070 4.090036 4.177302 3.810476 18 C 7.048752 2.372390 3.624359 5.064262 4.818925 19 C 6.719220 3.629337 2.369359 4.898385 4.851851 20 C 5.545521 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802967 2.867180 2.393046 2.697772 22 C 1.769257 6.642186 4.177209 2.860998 2.989368 23 C 1.680854 8.372436 6.592653 4.419033 4.366340 24 C 2.560235 8.511642 6.059290 4.890798 4.877586 25 C 3.989375 9.734771 7.067201 6.350157 6.313075 26 C 4.673061 10.798382 8.420158 7.290216 7.217802 27 C 6.051785 11.974022 9.437425 8.631339 8.551627 28 C 6.758063 12.189826 9.294715 9.125783 9.064916 29 C 6.313454 11.265410 8.093184 8.402049 8.370913 30 C 5.006614 10.011512 6.888800 7.019507 7.004684 31 C 8.181812 13.497672 10.540513 10.550478 10.482171 32 H 8.287280 5.793894 5.429632 5.613589 6.125578 33 H 4.976082 6.014430 5.567995 2.730989 3.430521 34 H 4.736641 2.554526 4.532851 2.450241 1.971206 35 H 8.040098 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091024 2.197191 3.374686 3.660567 37 H 2.414109 9.141032 7.660587 5.190281 5.092417 38 H 4.382214 10.826944 8.803285 7.130343 7.041931 39 H 6.736181 12.823202 10.462829 9.411621 9.314524 40 H 7.149969 11.629828 8.229002 9.037217 9.019524 41 H 4.964070 9.353423 5.950257 6.595751 6.614150 42 H 4.915402 6.231108 2.319010 3.301507 4.064194 43 H 3.896814 6.723813 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025427 0.000000 10 N 15.551663 14.356988 13.522816 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516555 12 C 1.320120 2.205804 1.345766 6.786859 14.303560 13 C 3.592297 2.430298 1.440386 4.668060 12.103914 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639431 12.053820 16 C 4.470670 3.855130 3.565059 5.563130 12.892545 17 C 5.183154 4.477034 4.553475 6.595674 13.669996 18 C 5.880369 4.692893 5.039127 6.838183 13.650329 19 C 5.869761 4.233039 4.611935 6.140164 12.897489 20 C 5.192176 3.494996 3.581926 5.041592 12.115585 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732211 5.833583 4.842602 1.341995 8.896677 23 C 8.440960 7.955043 6.795862 2.303915 7.769463 24 C 8.857023 8.010923 6.990609 1.335865 6.853910 25 C 10.280145 9.321198 8.355428 2.435643 5.383633 26 C 11.270040 10.483519 9.437397 3.713691 4.829004 27 C 12.590336 11.707434 10.706102 4.855403 3.506361 28 C 13.002166 11.894281 11.008962 5.056413 2.591694 29 C 12.161690 10.889732 10.103582 4.214285 3.508009 30 C 10.792414 9.567247 8.752306 2.829915 4.828921 31 C 14.406681 13.246716 12.391717 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574150 13.991479 34 H 4.291923 4.220760 3.696754 5.770609 13.117969 35 H 6.711913 5.591524 6.048862 7.762763 14.318810 36 H 6.271084 4.752654 4.175287 2.554831 9.726300 37 H 9.155525 8.850859 7.639632 3.340622 7.706699 38 H 11.113007 10.540811 9.409779 4.073032 5.627615 39 H 13.384793 12.610715 11.561520 5.818418 3.488854 40 H 12.663895 11.238483 10.557869 4.853390 3.490808 41 H 10.203375 8.824295 8.115074 2.468932 5.647627 42 H 4.204845 2.496832 2.051490 4.771945 11.978108 43 H 3.976958 3.229450 2.076829 4.559102 11.819193 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560153 1.561603 0.000000 16 C 4.344727 3.973148 3.596000 2.563604 1.398168 17 C 4.845664 4.977255 4.736196 3.832048 2.395783 18 C 5.237631 5.729018 5.113388 4.359681 2.798106 19 C 5.075546 5.575841 4.446955 3.866968 2.435109 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825155 5.510362 3.564254 2.565714 3.609048 23 C 8.803971 7.155885 5.615620 4.720323 5.829873 24 C 9.012547 7.591854 5.670027 4.785937 5.750584 25 C 10.377623 9.017445 6.990910 6.156747 7.027554 26 C 11.481537 9.980683 8.107858 7.287177 8.231484 27 C 12.749206 11.304534 9.344675 8.548199 9.429078 28 C 13.017576 11.747456 9.605183 8.834267 9.585653 29 C 12.061794 10.948511 8.689416 7.934546 8.580383 30 C 10.717846 9.578541 7.347819 6.561121 7.249652 31 C 14.392045 13.155749 10.978231 10.229298 10.940151 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495490 3.750799 3.837957 2.795646 2.181870 35 H 6.026295 6.686940 6.189005 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627313 7.870583 6.525830 5.665649 6.792311 38 H 11.451366 9.813098 8.150399 7.331460 8.366467 39 H 13.614495 12.086754 10.224317 9.433988 10.358343 40 H 12.455969 11.492262 9.143973 8.431334 8.956367 41 H 10.017142 9.040528 6.715197 5.953579 6.519244 42 H 3.744311 3.331864 1.087828 2.177471 2.830789 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541316 4.669995 4.969574 4.268542 2.992967 22 C 4.481335 5.646969 6.067224 5.479321 4.284500 23 C 6.414979 7.602365 8.202064 7.777743 6.647830 24 C 6.527181 7.604960 7.972635 7.379541 6.293730 25 C 7.832822 8.820456 9.069062 8.415461 7.410143 26 C 8.945320 9.968665 10.312242 9.730775 8.717230 27 C 10.172077 11.131870 11.384915 10.759287 9.803863 28 C 10.416328 11.275100 11.357262 10.635666 9.762943 29 C 9.485156 10.280407 10.246942 9.451557 8.620881 30 C 8.160474 9.013471 9.047376 8.270075 7.369427 31 C 11.776191 12.586628 12.607972 11.866765 11.047571 32 H 5.000548 5.241981 5.486652 5.394427 5.087135 33 H 4.300746 5.449098 6.348524 6.246868 5.236277 34 H 1.083692 2.129983 3.399071 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837392 3.896469 2.686611 37 H 7.272342 8.465946 9.144907 8.791934 7.676543 38 H 8.983565 10.075330 10.557528 10.066565 9.009358 39 H 11.048895 12.032421 12.346649 11.765165 10.798677 40 H 9.907337 10.605310 10.431484 9.569856 8.831237 41 H 7.503729 8.288939 8.208074 7.354526 6.492999 42 H 4.066161 5.018158 5.097509 4.181088 2.926763 43 H 4.458999 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216944 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842520 10.005949 11.351717 33 H 4.647219 5.271731 6.603631 7.213380 8.658357 34 H 3.873507 4.588187 6.223204 6.566510 7.935173 35 H 6.005751 7.061186 9.142914 8.881056 9.915799 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202625 4.841462 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192073 5.917891 4.623392 3.405004 41 H 4.477391 3.778479 4.072636 2.667571 2.149537 42 H 2.693372 3.888245 6.088099 5.900049 7.096272 43 H 2.770795 3.486507 5.206109 5.384985 6.700198 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487283 13.738754 13.958787 12.959237 11.629356 33 H 9.507327 10.859024 11.417965 10.729577 9.360934 34 H 8.931272 10.212938 10.598106 9.781304 8.437588 35 H 11.153787 12.180422 12.100543 10.974765 9.830284 36 H 6.252466 7.325327 7.314265 6.223371 4.923584 37 H 2.884848 4.218159 5.267000 5.308224 4.319949 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300289 9.451323 9.560336 8.541185 7.253268 43 H 7.709329 8.960050 9.317230 8.507821 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836668 4.164461 0.000000 34 H 11.984389 5.223669 3.852400 0.000000 35 H 13.307622 6.126664 7.329450 4.260472 0.000000 36 H 8.631985 6.781974 5.425845 4.510787 5.821473 37 H 6.598438 10.681443 7.212180 6.970574 10.069955 38 H 4.576431 12.486822 9.236129 8.839430 11.426806 39 H 2.672284 14.623213 11.575167 11.020804 13.142615 40 H 2.674148 13.303338 11.360269 10.304007 11.101885 41 H 4.593631 10.882852 8.935063 7.895912 8.978531 42 H 10.884167 4.586840 3.829284 4.541554 6.136275 43 H 10.692084 5.131896 2.758262 4.519569 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607698 2.210972 0.000000 39 H 8.326296 4.658965 2.450570 0.000000 40 H 6.547982 6.333948 4.960909 4.306049 0.000000 41 H 4.115005 4.805206 4.303146 4.959296 2.478228 42 H 2.668503 7.061970 8.473752 10.384858 8.879252 43 H 3.314899 6.033918 7.672012 9.782387 9.039693 41 42 43 41 H 0.000000 42 H 6.513175 0.000000 43 H 6.669752 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167492 0.0585084 0.0553871 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 2805.6468521434 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2940 1274. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 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 0.000000186 0.000000081 0.000000192 2 9 -0.000001536 -0.000000432 0.000000718 3 9 -0.000000539 -0.000000196 -0.000000445 4 8 -0.000000558 -0.000000168 -0.000000013 5 1 -0.000000575 -0.000000166 0.000000268 6 7 -0.000001510 -0.000000513 -0.000000726 7 7 -0.000001224 -0.000000449 -0.000000808 8 7 -0.000000971 -0.000000341 -0.000000683 9 7 0.000000529 0.000000174 0.000000037 10 7 0.000002560 0.000000837 0.000000514 11 6 -0.000001535 -0.000000546 -0.000000831 12 6 -0.000001147 -0.000000380 -0.000000625 13 6 -0.000000583 -0.000000227 -0.000000628 14 6 -0.000000501 -0.000000152 -0.000000183 15 6 -0.000000773 -0.000000256 0.000000004 16 6 -0.000001031 -0.000000300 0.000000296 17 6 -0.000001271 -0.000000377 0.000000442 18 6 -0.000001264 -0.000000377 0.000000318 19 6 -0.000001006 -0.000000267 0.000000026 20 6 -0.000000769 -0.000000271 -0.000000131 21 6 -0.000000122 -0.000000044 -0.000000129 22 6 0.000000181 0.000000055 0.000000034 23 6 0.000000645 0.000000205 0.000000277 24 6 0.000000767 0.000000255 0.000000205 25 6 0.000001167 0.000000387 0.000000275 26 6 0.000001434 0.000000464 0.000000437 27 6 0.000001788 0.000000649 0.000000481 28 6 0.000001880 0.000000623 0.000000428 29 6 0.000001607 0.000000484 0.000000303 30 6 0.000001252 0.000000428 0.000000208 31 6 0.000002292 0.000000697 0.000000354 32 1 -0.000001799 -0.000000621 -0.000000919 33 1 -0.000001005 -0.000000350 -0.000000520 34 1 -0.000001066 -0.000000301 0.000000390 35 1 -0.000001434 -0.000000411 0.000000483 36 1 -0.000000062 -0.000000045 -0.000000233 37 1 0.000000798 0.000000269 0.000000420 38 1 0.000001378 0.000000453 0.000000459 39 1 0.000002016 0.000000667 0.000000554 40 1 0.000001689 0.000000529 0.000000190 41 1 0.000001043 0.000000327 0.000000092 42 1 -0.000000526 -0.000000222 -0.000000791 43 1 -0.000000405 -0.000000173 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000014 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 23 24 25 86 Trust test= 0.00D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00270 0.00324 0.00515 0.00660 Eigenvalues --- 0.01144 0.01489 0.01550 0.01706 0.01797 Eigenvalues --- 0.01806 0.01845 0.01937 0.02070 0.02076 Eigenvalues --- 0.02095 0.02133 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02288 Eigenvalues --- 0.02393 0.02429 0.02485 0.02504 0.02517 Eigenvalues --- 0.02541 0.03928 0.04789 0.05032 0.05506 Eigenvalues --- 0.05893 0.06344 0.06682 0.07123 0.07394 Eigenvalues --- 0.07740 0.08493 0.09317 0.11257 0.12739 Eigenvalues --- 0.14986 0.15609 0.15802 0.15925 0.15965 Eigenvalues --- 0.15996 0.16005 0.16010 0.16057 0.16090 Eigenvalues --- 0.16226 0.16281 0.18871 0.21417 0.22066 Eigenvalues --- 0.22703 0.23009 0.23207 0.23620 0.23801 Eigenvalues --- 0.23856 0.24115 0.24223 0.24705 0.25010 Eigenvalues --- 0.25140 0.25276 0.25842 0.26235 0.26352 Eigenvalues --- 0.27683 0.28600 0.32075 0.33621 0.34278 Eigenvalues --- 0.34507 0.34696 0.34988 0.35236 0.35348 Eigenvalues --- 0.35366 0.35381 0.35451 0.35546 0.35835 Eigenvalues --- 0.35896 0.36033 0.36350 0.36725 0.40126 Eigenvalues --- 0.40807 0.40923 0.41296 0.42074 0.42569 Eigenvalues --- 0.43268 0.44068 0.44742 0.45700 0.45923 Eigenvalues --- 0.46683 0.46809 0.47010 0.47820 0.48757 Eigenvalues --- 0.49723 0.50758 0.51838 0.52442 0.52598 Eigenvalues --- 0.53742 0.53971 0.54508 0.55748 0.57399 Eigenvalues --- 0.60013 0.66351 1.26661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.84160994D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.56993965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 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-0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09279 -0.00000 0.00000 -0.00005 -0.00005 -3.09285 D80 0.04961 -0.00000 0.00000 -0.00005 -0.00005 0.04955 D81 0.05908 -0.00000 0.00000 -0.00006 -0.00006 0.05902 D82 -3.08171 -0.00000 0.00000 -0.00005 -0.00005 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.464843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357229 7.722668 2 9 0 -0.350058 7.417847 1.469983 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729996 5.925612 5.047770 5 1 0 1.785374 5.732426 4.980164 6 7 0 5.158022 6.088397 1.631709 7 7 0 4.905982 8.150194 2.525432 8 7 0 4.745919 7.199258 3.470931 9 7 0 1.882808 7.727774 8.746260 10 7 0 -0.105442 9.146821 15.942421 11 6 0 5.151549 7.433789 1.444380 12 6 0 4.894515 5.980128 2.920723 13 6 0 4.414284 7.548993 4.828287 14 6 0 2.914486 7.317069 5.135128 15 6 0 2.014348 8.094508 4.123226 16 6 0 1.193764 7.391084 3.236259 17 6 0 0.433750 8.105499 2.322847 18 6 0 0.417030 9.501033 2.306729 19 6 0 1.256510 10.198835 3.160288 20 6 0 2.045250 9.486300 4.024103 21 6 0 2.562820 7.842212 6.470925 22 6 0 2.206217 7.121748 7.593399 23 6 0 1.769305 5.504716 9.340529 24 6 0 1.643073 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069857 6.427780 12.128661 27 6 0 0.715862 6.893175 13.384862 28 6 0 0.558395 8.268920 13.596043 29 6 0 0.758900 9.171527 12.542652 30 6 0 1.112143 8.695783 11.291342 31 6 0 0.192349 8.753061 14.890456 32 1 0 5.339367 7.900550 0.486717 33 1 0 4.803782 5.067524 3.491688 34 1 0 1.168458 6.308337 3.198768 35 1 0 -0.298965 9.996175 1.650176 36 1 0 2.576854 8.920258 6.596041 37 1 0 1.618862 4.621665 9.947170 38 1 0 1.191250 5.359516 11.987051 39 1 0 0.562124 6.197523 14.202278 40 1 0 0.636606 10.236029 12.709971 41 1 0 1.268631 9.385524 10.469704 42 1 0 4.668213 8.597180 4.970394 43 1 0 4.999000 6.932073 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668557 5.611088 4.194196 4.765881 7 N 6.490827 5.410754 3.612635 4.005730 4.648602 8 N 5.286665 5.479102 3.704634 2.858766 3.632383 9 N 2.601584 7.617477 4.740392 4.200517 4.263143 10 N 9.340414 14.577402 11.584339 11.709369 11.636337 11 C 7.241333 5.501689 4.854448 4.595969 5.169868 12 C 5.541091 5.628253 4.973921 3.035201 3.737568 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697774 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372411 6.592655 4.419034 4.366336 24 C 2.560235 8.511616 6.059291 4.890798 4.877584 25 C 3.989376 9.734740 7.067201 6.350158 6.313072 26 C 4.673062 10.798325 8.420162 7.290216 7.217790 27 C 6.051786 11.973964 9.437427 8.631339 8.551616 28 C 6.758064 12.189789 9.294713 9.125783 9.064913 29 C 6.313454 11.265398 8.093179 8.402050 8.370919 30 C 5.006615 10.011506 6.888795 7.019508 7.004691 31 C 8.181813 13.497633 10.540510 10.550478 10.482168 32 H 8.287287 5.793908 5.429623 5.613591 6.125577 33 H 4.976094 6.014430 5.567990 2.730988 3.430516 34 H 4.736629 2.554526 4.532852 2.450243 1.971200 35 H 8.040084 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141006 7.660588 5.190281 5.092412 38 H 4.382216 10.826869 8.803293 7.130345 7.041911 39 H 6.736182 12.823128 10.462833 9.411622 9.314507 40 H 7.149969 11.629832 8.228993 9.037217 9.019535 41 H 4.964070 9.353442 5.950248 6.595752 6.614166 42 H 4.915410 6.231111 2.319006 3.301507 4.064194 43 H 3.896828 6.723816 3.877007 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025433 0.000000 10 N 15.551672 14.356992 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947616 4.639423 12.053806 16 C 4.470673 3.855138 3.565063 5.563115 12.892521 17 C 5.183157 4.477041 4.553479 6.595657 13.669963 18 C 5.880369 4.692897 5.039128 6.838166 13.650295 19 C 5.869757 4.233038 4.611934 6.140153 12.897464 20 C 5.192171 3.494993 3.581923 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377533 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896676 23 C 8.440971 7.955051 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280154 9.321204 8.355438 2.435642 5.383634 26 C 11.270061 10.483538 9.437421 3.713692 4.829004 27 C 12.590356 11.707451 10.706123 4.855403 3.506361 28 C 13.002175 11.894286 11.008971 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828921 31 C 14.406690 13.246720 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151090 3.232174 2.132621 6.574158 13.991494 34 H 4.291931 4.220771 3.696761 5.770595 13.117946 35 H 6.711913 5.591529 6.048863 7.762744 14.318768 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850868 7.639643 3.340623 7.706704 38 H 11.113040 10.540842 9.409815 4.073036 5.627614 39 H 13.384820 12.610740 11.561550 5.818419 3.488854 40 H 12.663883 11.238465 10.557855 4.853387 3.490808 41 H 10.203360 8.824274 8.115055 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978117 43 H 3.976959 3.229450 2.076829 4.559115 11.819212 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344734 3.973150 3.596003 2.563604 1.398168 17 C 4.845670 4.977256 4.736198 3.832049 2.395783 18 C 5.237634 5.729016 5.113389 4.359682 2.798106 19 C 5.075544 5.575837 4.446955 3.866969 2.435109 20 C 4.529554 4.650699 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564260 2.565715 3.609042 23 C 8.803980 7.155897 5.615631 4.720324 5.829865 24 C 9.012554 7.591864 5.670038 4.785937 5.750574 25 C 10.377629 9.017456 6.990921 6.156748 7.027543 26 C 11.481556 9.980708 8.107884 7.287180 8.231467 27 C 12.749223 11.304557 9.344699 8.548201 9.429060 28 C 13.017581 11.747467 9.605193 8.834267 9.585640 29 C 12.061788 10.948509 8.689412 7.934543 8.580376 30 C 10.717840 9.578538 7.347812 6.561118 7.249648 31 C 14.392049 13.155760 10.978240 10.229297 10.940138 32 H 1.081786 3.132140 4.452932 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366124 4.164423 34 H 4.495501 3.750805 3.837961 2.795647 2.181871 35 H 6.026298 6.686939 6.189006 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627323 7.870596 6.525841 5.665650 6.792303 38 H 11.451396 9.813136 8.150439 7.331466 8.366446 39 H 13.614519 12.086785 10.224350 9.433992 10.358321 40 H 12.455954 11.492252 9.143957 8.431329 8.956365 41 H 10.017125 9.040512 6.715174 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481325 5.646957 6.067213 5.479314 4.284495 23 C 6.414963 7.602345 8.202045 7.777730 6.647823 24 C 6.527164 7.604938 7.972614 7.379527 6.293722 25 C 7.832802 8.820430 9.069037 8.415443 7.410133 26 C 8.945285 9.968619 10.312198 9.730746 8.717214 27 C 10.172042 11.131823 11.384869 10.759256 9.803846 28 C 10.416305 11.275070 11.357232 10.635644 9.762930 29 C 9.485148 10.280397 10.246930 9.451547 8.620874 30 C 8.160470 9.013466 9.047369 8.270069 7.369422 31 C 11.776167 12.586596 12.607939 11.866741 11.047557 32 H 5.000556 5.241989 5.486655 5.394424 5.087131 33 H 4.300745 5.449097 6.348521 6.246864 5.236272 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686611 37 H 7.272325 8.465925 9.144888 8.791922 7.676536 38 H 8.983520 10.075270 10.557472 10.066529 9.009340 39 H 11.048852 12.032363 12.346592 11.765127 10.798657 40 H 9.907338 10.605313 10.431485 9.569854 8.831233 41 H 7.503740 8.288954 8.208089 7.354534 6.493001 42 H 4.066164 5.018160 5.097511 4.181088 2.926762 43 H 4.459001 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842528 10.005954 11.351722 33 H 4.647220 5.271738 6.603645 7.213392 8.658371 34 H 3.873503 4.588176 6.223187 6.566492 7.935153 35 H 6.005746 7.061174 9.142892 8.881032 9.915770 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651580 3.403775 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096282 43 H 2.770798 3.486517 5.206128 5.385003 6.700217 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487299 13.738768 13.958791 12.959230 11.629349 33 H 9.507355 10.859051 11.417979 10.729579 9.360933 34 H 8.931236 10.212903 10.598085 9.781296 8.437584 35 H 11.153734 12.180367 12.100505 10.974751 9.830276 36 H 6.252469 7.325329 7.314263 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300317 9.451349 9.560345 8.541177 7.253258 43 H 7.709371 8.960089 9.317249 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984366 5.223681 3.852402 0.000000 35 H 13.307582 6.126668 7.329447 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598443 10.681452 7.212195 6.970556 10.069932 38 H 4.576430 12.486849 9.236170 8.839383 11.426738 39 H 2.672283 14.623234 11.575202 11.020760 13.142546 40 H 2.674148 13.303321 11.360262 10.304009 11.101887 41 H 4.593630 10.882833 8.935050 7.895924 8.978548 42 H 10.884176 4.586840 3.829285 4.541558 6.136277 43 H 10.692103 5.131896 2.758263 4.519573 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473796 10.384894 8.879231 43 H 3.314898 6.033937 7.672074 9.782438 9.039676 41 42 43 41 H 0.000000 42 H 6.513145 0.000000 43 H 6.669724 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471282287 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000054 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3172 528. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 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 0.000000191 0.000000065 0.000000179 2 9 -0.000001516 -0.000000419 0.000000712 3 9 -0.000000544 -0.000000222 -0.000000467 4 8 -0.000000507 -0.000000208 -0.000000035 5 1 -0.000000600 -0.000000146 0.000000272 6 7 -0.000001514 -0.000000527 -0.000000720 7 7 -0.000001205 -0.000000445 -0.000000857 8 7 -0.000000975 -0.000000383 -0.000000700 9 7 0.000000526 0.000000182 0.000000038 10 7 0.000002574 0.000000828 0.000000493 11 6 -0.000001550 -0.000000478 -0.000000821 12 6 -0.000001124 -0.000000394 -0.000000586 13 6 -0.000000632 -0.000000239 -0.000000593 14 6 -0.000000532 -0.000000091 -0.000000195 15 6 -0.000000726 -0.000000302 0.000000060 16 6 -0.000001057 -0.000000287 0.000000260 17 6 -0.000001300 -0.000000328 0.000000435 18 6 -0.000001218 -0.000000380 0.000000325 19 6 -0.000001012 -0.000000403 0.000000038 20 6 -0.000000789 -0.000000147 -0.000000133 21 6 -0.000000117 -0.000000081 -0.000000193 22 6 0.000000188 0.000000093 0.000000070 23 6 0.000000620 0.000000220 0.000000294 24 6 0.000000733 0.000000239 0.000000294 25 6 0.000001185 0.000000400 0.000000261 26 6 0.000001455 0.000000474 0.000000376 27 6 0.000001816 0.000000631 0.000000471 28 6 0.000001899 0.000000603 0.000000369 29 6 0.000001593 0.000000512 0.000000276 30 6 0.000001258 0.000000367 0.000000174 31 6 0.000002239 0.000000751 0.000000487 32 1 -0.000001791 -0.000000626 -0.000000931 33 1 -0.000001012 -0.000000351 -0.000000512 34 1 -0.000001073 -0.000000318 0.000000397 35 1 -0.000001451 -0.000000417 0.000000481 36 1 -0.000000065 -0.000000021 -0.000000225 37 1 0.000000802 0.000000269 0.000000432 38 1 0.000001409 0.000000444 0.000000446 39 1 0.000002029 0.000000661 0.000000580 40 1 0.000001668 0.000000537 0.000000197 41 1 0.000001024 0.000000331 0.000000082 42 1 -0.000000502 -0.000000205 -0.000000789 43 1 -0.000000396 -0.000000188 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000021 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 23 24 25 87 DE= -3.18D-12 DEPred=-5.46D-12 R= 5.82D-01 Trust test= 5.82D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00257 0.00343 0.00518 0.00675 Eigenvalues --- 0.01148 0.01496 0.01552 0.01706 0.01798 Eigenvalues --- 0.01818 0.01846 0.01944 0.02070 0.02076 Eigenvalues --- 0.02094 0.02132 0.02138 0.02146 0.02179 Eigenvalues --- 0.02185 0.02189 0.02211 0.02219 0.02286 Eigenvalues --- 0.02393 0.02430 0.02487 0.02502 0.02518 Eigenvalues --- 0.02542 0.03945 0.04794 0.05029 0.05505 Eigenvalues --- 0.05929 0.06351 0.06686 0.07105 0.07395 Eigenvalues --- 0.07742 0.08493 0.09337 0.11243 0.12732 Eigenvalues --- 0.14955 0.15641 0.15812 0.15925 0.15972 Eigenvalues --- 0.15996 0.16005 0.16011 0.16056 0.16090 Eigenvalues --- 0.16228 0.16309 0.18940 0.21450 0.22066 Eigenvalues --- 0.22708 0.23008 0.23201 0.23634 0.23833 Eigenvalues --- 0.23867 0.24120 0.24239 0.24722 0.25014 Eigenvalues --- 0.25148 0.25278 0.25844 0.26223 0.26377 Eigenvalues --- 0.27684 0.28602 0.32073 0.33602 0.34306 Eigenvalues --- 0.34506 0.34735 0.34989 0.35239 0.35349 Eigenvalues --- 0.35366 0.35381 0.35451 0.35549 0.35842 Eigenvalues --- 0.35900 0.36038 0.36511 0.36740 0.40169 Eigenvalues --- 0.40828 0.40912 0.41298 0.42075 0.42571 Eigenvalues --- 0.43284 0.44137 0.44761 0.45704 0.45949 Eigenvalues --- 0.46682 0.46815 0.47021 0.47832 0.48774 Eigenvalues --- 0.49729 0.50789 0.51855 0.52446 0.52625 Eigenvalues --- 0.53796 0.53962 0.54503 0.55754 0.57397 Eigenvalues --- 0.60022 0.66312 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.58811761D-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: 0.40934 0.59066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 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-0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 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D58 0.07033 -0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 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-0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 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 0.000022 0.000004 NO Predicted change in Energy=-7.841125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357230 7.722664 2 9 0 -0.350047 7.417863 1.469964 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729982 5.925613 5.047767 5 1 0 1.785359 5.732433 4.980160 6 7 0 5.158024 6.088386 1.631718 7 7 0 4.905985 8.150184 2.525438 8 7 0 4.745917 7.199250 3.470937 9 7 0 1.882800 7.727775 8.746260 10 7 0 -0.105428 9.146815 15.942428 11 6 0 5.151554 7.433777 1.444388 12 6 0 4.894513 5.980119 2.920732 13 6 0 4.414277 7.548987 4.828292 14 6 0 2.914477 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193765 7.391093 3.236249 17 6 0 0.433759 8.105511 2.322834 18 6 0 0.417043 9.501046 2.306718 19 6 0 1.256521 10.198844 3.160282 20 6 0 2.045254 9.486306 4.024100 21 6 0 2.562810 7.842213 6.470923 22 6 0 2.206206 7.121749 7.593397 23 6 0 1.769295 5.504717 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069895 6.427781 12.128671 27 6 0 0.715904 6.893175 13.384873 28 6 0 0.558401 8.268917 13.596047 29 6 0 0.758867 9.171522 12.542647 30 6 0 1.112107 8.695781 11.291336 31 6 0 0.192360 8.753057 14.890461 32 1 0 5.339377 7.900536 0.486724 33 1 0 4.803776 5.067516 3.491698 34 1 0 1.168456 6.308346 3.198757 35 1 0 -0.298947 9.996191 1.650162 36 1 0 2.576846 8.920259 6.596040 37 1 0 1.618849 4.621667 9.947168 38 1 0 1.191319 5.359520 11.987066 39 1 0 0.562198 6.197524 14.202296 40 1 0 0.636546 10.236022 12.709961 41 1 0 1.268565 9.385520 10.469691 42 1 0 4.668211 8.597173 4.970399 43 1 0 4.998988 6.932065 5.514901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440958 4.571710 0.966541 0.000000 6 N 6.810321 5.668556 5.611093 4.194196 4.765883 7 N 6.490822 5.410748 3.612639 4.005728 4.648602 8 N 5.286660 5.479099 3.704637 2.858765 3.632384 9 N 2.601584 7.617488 4.740392 4.200518 4.263143 10 N 9.340413 14.577425 11.584341 11.709369 11.636339 11 C 7.241328 5.501683 4.854453 4.595967 5.169868 12 C 5.541085 5.628254 4.973925 3.035201 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048746 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867180 2.393047 2.697773 22 C 1.769256 6.642179 4.177209 2.860999 2.989368 23 C 1.680854 8.372425 6.592654 4.419034 4.366338 24 C 2.560235 8.511630 6.059291 4.890798 4.877585 25 C 3.989375 9.734757 7.067201 6.350158 6.313073 26 C 4.673061 10.798357 8.420160 7.290216 7.217797 27 C 6.051785 11.973997 9.437426 8.631339 8.551623 28 C 6.758063 12.189810 9.294714 9.125783 9.064915 29 C 6.313454 11.265404 8.093183 8.402050 8.370916 30 C 5.006614 10.011509 6.888798 7.019508 7.004687 31 C 8.181812 13.497655 10.540512 10.550478 10.482170 32 H 8.287282 5.793900 5.429628 5.613589 6.125576 33 H 4.976088 6.014435 5.567994 2.730990 3.430521 34 H 4.736635 2.554526 4.532851 2.450242 1.971204 35 H 8.040091 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141020 7.660587 5.190281 5.092415 38 H 4.382215 10.826911 8.803288 7.130344 7.041922 39 H 6.736181 12.823170 10.462831 9.411622 9.314517 40 H 7.149969 11.629828 8.228999 9.037218 9.019529 41 H 4.964070 9.353430 5.950254 6.595752 6.614157 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896820 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303564 13 C 3.592297 2.430298 1.440386 4.668063 12.103918 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639427 12.053814 16 C 4.470673 3.855133 3.565062 5.563123 12.892534 17 C 5.183158 4.477037 4.553478 6.595666 13.669981 18 C 5.880372 4.692895 5.039129 6.838174 13.650313 19 C 5.869762 4.233039 4.611936 6.140158 12.897477 20 C 5.192175 3.494995 3.581926 5.041588 12.115578 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440965 7.955046 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990613 1.335865 6.853910 25 C 10.280149 9.321201 8.355432 2.435643 5.383633 26 C 11.270049 10.483527 9.437407 3.713691 4.829004 27 C 12.590344 11.707441 10.706111 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752303 2.829915 4.828921 31 C 14.406685 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574154 13.991485 34 H 4.291928 4.220764 3.696758 5.770603 13.117959 35 H 6.711916 5.591527 6.048864 7.762753 14.318791 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155530 8.850863 7.639637 3.340623 7.706701 38 H 11.113020 10.540823 9.409793 4.073034 5.627615 39 H 13.384803 12.610725 11.561532 5.818419 3.488854 40 H 12.663890 11.238476 10.557863 4.853389 3.490808 41 H 10.203369 8.824286 8.115066 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978112 43 H 3.976958 3.229451 2.076829 4.559107 11.819201 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561603 0.000000 16 C 4.344730 3.973152 3.596002 2.563604 1.398168 17 C 4.845667 4.977259 4.736197 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803974 7.155890 5.615625 4.720324 5.829869 24 C 9.012550 7.591858 5.670032 4.785937 5.750579 25 C 10.377625 9.017450 6.990915 6.156747 7.027549 26 C 11.481545 9.980693 8.107868 7.287178 8.231477 27 C 12.749213 11.304543 9.344685 8.548200 9.429070 28 C 13.017578 11.747460 9.605187 8.834267 9.585647 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229298 10.940145 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495495 3.750804 3.837959 2.795647 2.181871 35 H 6.026298 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870589 6.525835 5.665650 6.792307 38 H 11.451378 9.813113 8.150416 7.331462 8.366458 39 H 13.614505 12.086766 10.224331 9.433990 10.358333 40 H 12.455963 11.492258 9.143967 8.431332 8.956366 41 H 10.017135 9.040522 6.715188 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268541 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414971 7.602355 8.202055 7.777736 6.647827 24 C 6.527173 7.604950 7.972625 7.379534 6.293726 25 C 7.832813 8.820444 9.069050 8.415452 7.410138 26 C 8.945304 9.968645 10.312222 9.730762 8.717222 27 C 10.172062 11.131850 11.384895 10.759273 9.803855 28 C 10.416318 11.275087 11.357248 10.635656 9.762938 29 C 9.485152 10.280402 10.246935 9.451551 8.620878 30 C 8.160472 9.013468 9.047371 8.270072 7.369424 31 C 11.776180 12.586614 12.607957 11.866753 11.047565 32 H 5.000551 5.241984 5.486654 5.394427 5.087134 33 H 4.300749 5.449102 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896469 2.686611 37 H 7.272334 8.465937 9.144898 8.791928 7.676540 38 H 8.983545 10.075304 10.557503 10.066549 9.009350 39 H 11.048877 12.032396 12.346624 11.765148 10.798668 40 H 9.907337 10.605310 10.431483 9.569854 8.831235 41 H 7.503733 8.288944 8.208079 7.354528 6.493000 42 H 4.066163 5.018159 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805643 9.842523 10.005951 11.351719 33 H 4.647220 5.271735 6.603637 7.213386 8.658363 34 H 3.873505 4.588182 6.223196 6.566502 7.935164 35 H 6.005748 7.061180 9.142903 8.881044 9.915785 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486511 5.206117 5.384993 6.700206 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487289 13.738759 13.958789 12.959234 11.629353 33 H 9.507339 10.859035 11.417971 10.729578 9.360934 34 H 8.931256 10.212923 10.598097 9.781300 8.437586 35 H 11.153763 12.180397 12.100525 10.974757 9.830279 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300300 9.451334 9.560340 8.541182 7.253264 43 H 7.709346 8.960066 9.317237 8.507821 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984379 5.223674 3.852404 0.000000 35 H 13.307603 6.126667 7.329452 4.260472 0.000000 36 H 8.631984 6.781973 5.425845 4.510786 5.821471 37 H 6.598440 10.681446 7.212186 6.970566 10.069943 38 H 4.576430 12.486833 9.236146 8.839410 11.426775 39 H 2.672284 14.623221 11.575181 11.020786 13.142584 40 H 2.674148 13.303331 11.360266 10.304008 11.101884 41 H 4.593631 10.882844 8.935058 7.895917 8.978536 42 H 10.884171 4.586840 3.829284 4.541556 6.136277 43 H 10.692092 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450569 0.000000 40 H 6.547978 6.333950 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303147 4.959296 2.478228 42 H 2.668502 7.061974 8.473770 10.384873 8.879244 43 H 3.314898 6.033926 7.672037 9.782408 9.039686 41 42 43 41 H 0.000000 42 H 6.513163 0.000000 43 H 6.669741 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469540769 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2586 1219. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 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 0.000000155 0.000000066 0.000000324 2 9 -0.000001532 -0.000000439 0.000000708 3 9 -0.000000484 -0.000000126 -0.000000388 4 8 -0.000000570 -0.000000168 -0.000000011 5 1 -0.000000569 -0.000000172 0.000000258 6 7 -0.000001507 -0.000000510 -0.000000738 7 7 -0.000001218 -0.000000477 -0.000000782 8 7 -0.000000980 -0.000000327 -0.000000696 9 7 0.000000514 -0.000000006 0.000000096 10 7 0.000002581 0.000000809 0.000000436 11 6 -0.000001539 -0.000000536 -0.000000832 12 6 -0.000001156 -0.000000365 -0.000000598 13 6 -0.000000562 -0.000000225 -0.000000648 14 6 -0.000000538 -0.000000119 -0.000000125 15 6 -0.000000719 -0.000000443 0.000000051 16 6 -0.000001014 -0.000000250 0.000000287 17 6 -0.000001307 -0.000000472 0.000000455 18 6 -0.000001422 -0.000000705 0.000000169 19 6 -0.000001005 0.000000497 -0.000000002 20 6 -0.000000681 -0.000000616 -0.000000026 21 6 -0.000000163 -0.000000110 -0.000000035 22 6 0.000000189 0.000000154 0.000000037 23 6 0.000000674 0.000000244 0.000000178 24 6 0.000000810 0.000000370 0.000000074 25 6 0.000001164 0.000000363 0.000000262 26 6 0.000001445 0.000000488 0.000000354 27 6 0.000001812 0.000000459 0.000000428 28 6 0.000001916 0.000000558 0.000000299 29 6 0.000001649 0.000000601 0.000000139 30 6 0.000001275 0.000000360 0.000000161 31 6 0.000002181 0.000000844 0.000000745 32 1 -0.000001798 -0.000000621 -0.000000922 33 1 -0.000001008 -0.000000360 -0.000000518 34 1 -0.000001068 -0.000000289 0.000000393 35 1 -0.000001434 -0.000000375 0.000000468 36 1 -0.000000058 -0.000000078 -0.000000245 37 1 0.000000808 0.000000335 0.000000369 38 1 0.000001361 0.000000487 0.000000477 39 1 0.000001995 0.000000667 0.000000593 40 1 0.000001688 0.000000561 0.000000225 41 1 0.000001047 0.000000319 0.000000123 42 1 -0.000000523 -0.000000228 -0.000000794 43 1 -0.000000408 -0.000000166 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000066 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 23 24 25 88 DE= 4.55D-12 DEPred=-7.84D-12 R=-5.80D-01 Trust test=-5.80D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00285 0.00307 0.00512 0.00658 Eigenvalues --- 0.01136 0.01477 0.01547 0.01707 0.01784 Eigenvalues --- 0.01800 0.01845 0.01939 0.02071 0.02076 Eigenvalues --- 0.02096 0.02135 0.02138 0.02146 0.02179 Eigenvalues --- 0.02187 0.02190 0.02211 0.02219 0.02297 Eigenvalues --- 0.02394 0.02430 0.02484 0.02506 0.02520 Eigenvalues --- 0.02542 0.03917 0.04790 0.05033 0.05507 Eigenvalues --- 0.05878 0.06349 0.06678 0.07140 0.07393 Eigenvalues --- 0.07754 0.08493 0.09311 0.11432 0.12747 Eigenvalues --- 0.15022 0.15569 0.15796 0.15926 0.15960 Eigenvalues --- 0.15996 0.16007 0.16011 0.16058 0.16092 Eigenvalues --- 0.16229 0.16266 0.18796 0.21392 0.22066 Eigenvalues --- 0.22707 0.23017 0.23216 0.23588 0.23787 Eigenvalues --- 0.23855 0.24116 0.24226 0.24673 0.25010 Eigenvalues --- 0.25137 0.25276 0.25844 0.26228 0.26380 Eigenvalues --- 0.27680 0.28607 0.32101 0.33637 0.34233 Eigenvalues --- 0.34530 0.34685 0.34990 0.35236 0.35349 Eigenvalues --- 0.35367 0.35382 0.35451 0.35541 0.35818 Eigenvalues --- 0.35900 0.36026 0.36279 0.36706 0.40136 Eigenvalues --- 0.40813 0.40951 0.41323 0.42096 0.42573 Eigenvalues --- 0.43253 0.43974 0.44698 0.45697 0.45926 Eigenvalues --- 0.46687 0.46818 0.47010 0.47813 0.48849 Eigenvalues --- 0.49809 0.50748 0.51854 0.52450 0.52590 Eigenvalues --- 0.53782 0.53985 0.54517 0.55814 0.57410 Eigenvalues --- 0.60020 0.66378 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.02946350D-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: 0.40816 0.59184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001320 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 -0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92593 0.00000 -0.00000 0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06048 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 -0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 -0.00000 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0.00000 -3.12764 D41 2.00508 0.00000 0.00000 -0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 -0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 -0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 0.00000 -0.00000 0.10055 D46 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 -0.00000 0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 -0.00000 0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 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3.13502 D77 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D79 -3.09282 -0.00000 -0.00002 -0.00000 -0.00002 -3.09284 D80 0.04959 -0.00000 -0.00002 -0.00000 -0.00002 0.04957 D81 0.05906 -0.00000 -0.00002 -0.00000 -0.00002 0.05903 D82 -3.08173 -0.00000 -0.00002 -0.00000 -0.00002 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 -0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.475934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357230 7.722666 2 9 0 -0.350052 7.417853 1.469973 3 9 0 2.952523 10.149519 4.814064 4 8 0 2.729990 5.925613 5.047769 5 1 0 1.785367 5.732429 4.980162 6 7 0 5.158025 6.088392 1.631714 7 7 0 4.905983 8.150190 2.525435 8 7 0 4.745918 7.199255 3.470934 9 7 0 1.882804 7.727775 8.746260 10 7 0 -0.105434 9.146818 15.942425 11 6 0 5.151552 7.433783 1.444384 12 6 0 4.894516 5.980125 2.920728 13 6 0 4.414280 7.548991 4.828289 14 6 0 2.914481 7.317070 5.135127 15 6 0 2.014347 8.094510 4.123223 16 6 0 1.193764 7.391088 3.236254 17 6 0 0.433754 8.105504 2.322840 18 6 0 0.417035 9.501038 2.306724 19 6 0 1.256514 10.198839 3.160285 20 6 0 2.045251 9.486303 4.024101 21 6 0 2.562814 7.842213 6.470924 22 6 0 2.206211 7.121749 7.593398 23 6 0 1.769300 5.504717 9.340528 24 6 0 1.643070 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069872 6.427780 12.128664 27 6 0 0.715879 6.893175 13.384866 28 6 0 0.558399 8.268918 13.596045 29 6 0 0.758888 9.171525 12.542651 30 6 0 1.112129 8.695782 11.291340 31 6 0 0.192355 8.753059 14.890459 32 1 0 5.339371 7.900543 0.486721 33 1 0 4.803781 5.067521 3.491694 34 1 0 1.168458 6.308341 3.198762 35 1 0 -0.298958 9.996181 1.650169 36 1 0 2.576849 8.920259 6.596040 37 1 0 1.618856 4.621667 9.947169 38 1 0 1.191278 5.359518 11.987056 39 1 0 0.562155 6.197523 14.202285 40 1 0 0.636583 10.236026 12.709968 41 1 0 1.268604 9.385523 10.469699 42 1 0 4.668212 8.597177 4.970397 43 1 0 4.998994 6.932070 5.514897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060331 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440956 4.571710 0.966541 0.000000 6 N 6.810324 5.668557 5.611091 4.194196 4.765882 7 N 6.490824 5.410751 3.612637 4.005728 4.648601 8 N 5.286663 5.479101 3.704636 2.858766 3.632383 9 N 2.601584 7.617482 4.740392 4.200517 4.263143 10 N 9.340413 14.577414 11.584340 11.709369 11.636339 11 C 7.241331 5.501687 4.854450 4.595968 5.169867 12 C 5.541088 5.628255 4.973923 3.035201 3.737569 13 C 4.252236 5.830467 2.983234 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362307 2.463949 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478378 17 C 6.311335 1.347070 4.090036 4.177303 3.810472 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802963 2.867180 2.393047 2.697773 22 C 1.769256 6.642175 4.177209 2.860999 2.989368 23 C 1.680854 8.372417 6.592654 4.419033 4.366338 24 C 2.560235 8.511622 6.059290 4.890798 4.877585 25 C 3.989375 9.734748 7.067201 6.350158 6.313073 26 C 4.673061 10.798339 8.420160 7.290216 7.217793 27 C 6.051785 11.973979 9.437426 8.631339 8.551619 28 C 6.758063 12.189800 9.294713 9.125783 9.064915 29 C 6.313454 11.265403 8.093180 8.402050 8.370919 30 C 5.006615 10.011509 6.888796 7.019508 7.004690 31 C 8.181812 13.497644 10.540511 10.550478 10.482170 32 H 8.287284 5.793904 5.429626 5.613589 6.125576 33 H 4.976091 6.014434 5.567992 2.730990 3.430519 34 H 4.736632 2.554526 4.532852 2.450242 1.971201 35 H 8.040087 2.585121 4.539369 6.106368 5.797658 36 H 3.755796 6.091021 2.197192 3.374686 3.660569 37 H 2.414109 9.141012 7.660587 5.190281 5.092414 38 H 4.382215 10.826886 8.803290 7.130344 7.041915 39 H 6.736181 12.823147 10.462832 9.411621 9.314511 40 H 7.149969 11.629833 8.228995 9.037218 9.019534 41 H 4.964070 9.353439 5.950250 6.595752 6.614163 42 H 4.915408 6.231111 2.319007 3.301507 4.064194 43 H 3.896824 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551669 14.356991 13.522821 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786863 14.303567 13 C 3.592297 2.430298 1.440386 4.668065 12.103920 14 C 4.337861 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639425 12.053810 16 C 4.470674 3.855135 3.565063 5.563119 12.892528 17 C 5.183158 4.477039 4.553479 6.595661 13.669972 18 C 5.880372 4.692897 5.039129 6.838170 13.650304 19 C 5.869761 4.233040 4.611936 6.140155 12.897470 20 C 5.192174 3.494994 3.581925 5.041586 12.115574 21 C 5.764456 4.599149 3.765538 2.377533 9.926272 22 C 6.732214 5.833585 4.842605 1.341995 8.896677 23 C 8.440968 7.955048 6.795869 2.303915 7.769464 24 C 8.857029 8.010927 6.990616 1.335865 6.853910 25 C 10.280151 9.321202 8.355434 2.435642 5.383634 26 C 11.270055 10.483533 9.437414 3.713692 4.829004 27 C 12.590350 11.707446 10.706117 4.855403 3.506361 28 C 13.002172 11.894284 11.008968 5.056412 2.591694 29 C 12.161688 10.889726 10.103578 4.214284 3.508009 30 C 10.792411 9.567240 8.752301 2.829914 4.828922 31 C 14.406687 13.246718 12.391722 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574156 13.991489 34 H 4.291930 4.220767 3.696760 5.770599 13.117953 35 H 6.711916 5.591528 6.048864 7.762748 14.318780 36 H 6.271082 4.752652 4.175285 2.554831 9.726298 37 H 9.155533 8.850865 7.639639 3.340623 7.706703 38 H 11.113030 10.540833 9.409805 4.073034 5.627615 39 H 13.384812 12.610733 11.561541 5.818419 3.488854 40 H 12.663886 11.238470 10.557858 4.853388 3.490808 41 H 10.203364 8.824279 8.115059 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229451 2.076829 4.559111 11.819206 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344733 3.973152 3.596002 2.563604 1.398168 17 C 4.845669 4.977259 4.736198 3.832048 2.395783 18 C 5.237635 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435110 20 C 4.529556 4.650702 3.164205 2.587569 1.395660 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510366 3.564258 2.565715 3.609043 23 C 8.803977 7.155893 5.615628 4.720324 5.829867 24 C 9.012552 7.591861 5.670034 4.785937 5.750576 25 C 10.377627 9.017453 6.990917 6.156747 7.027546 26 C 11.481550 9.980700 8.107876 7.287179 8.231471 27 C 12.749218 11.304550 9.344692 8.548200 9.429064 28 C 13.017580 11.747463 9.605190 8.834267 9.585644 29 C 12.061789 10.948509 8.689412 7.934544 8.580378 30 C 10.717841 9.578538 7.347813 6.561118 7.249650 31 C 14.392048 13.155756 10.978237 10.229297 10.940142 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495498 3.750805 3.837960 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627320 7.870592 6.525837 5.665650 6.792304 38 H 11.451387 9.813125 8.150428 7.331464 8.366450 39 H 13.614512 12.086775 10.224341 9.433990 10.358326 40 H 12.455958 11.492254 9.143960 8.431330 8.956367 41 H 10.017129 9.040516 6.715179 5.953575 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809480 2.400063 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969570 4.268540 2.992966 22 C 4.481327 5.646960 6.067215 5.479315 4.284496 23 C 6.414966 7.602349 8.202049 7.777733 6.647824 24 C 6.527168 7.604944 7.972618 7.379530 6.293723 25 C 7.832807 8.820437 9.069043 8.415447 7.410135 26 C 8.945293 9.968630 10.312208 9.730752 8.717217 27 C 10.172051 11.131835 11.384880 10.759263 9.803849 28 C 10.416312 11.275078 11.357239 10.635650 9.762934 29 C 9.485151 10.280401 10.246933 9.451549 8.620876 30 C 8.160472 9.013468 9.047371 8.270071 7.369423 31 C 11.776174 12.586605 12.607948 11.866747 11.047561 32 H 5.000554 5.241987 5.486655 5.394427 5.087133 33 H 4.300748 5.449101 6.348525 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272329 8.465930 9.144892 8.791924 7.676537 38 H 8.983530 10.075284 10.557484 10.066537 9.009344 39 H 11.048863 12.032377 12.346605 11.765136 10.798661 40 H 9.907339 10.605314 10.431486 9.569855 8.831235 41 H 7.503739 8.288952 8.208086 7.354533 6.493001 42 H 4.066164 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692767 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420360 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726680 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549002 4.971921 3.755136 2.420685 30 C 5.105828 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842525 10.005952 11.351720 33 H 4.647221 5.271736 6.603641 7.213389 8.658367 34 H 3.873504 4.588179 6.223191 6.566497 7.935159 35 H 6.005747 7.061176 9.142897 8.881037 9.915776 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202629 4.841464 2.712804 2.746675 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778477 4.072638 2.667571 2.149537 42 H 2.693372 3.888248 6.088107 5.900056 7.096279 43 H 2.770797 3.486514 5.206122 5.384998 6.700211 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487294 13.738764 13.958789 12.959231 11.629350 33 H 9.507347 10.859043 11.417975 10.729578 9.360933 34 H 8.931245 10.212912 10.598091 9.781300 8.437586 35 H 11.153746 12.180380 12.100515 10.974755 9.830279 36 H 6.252468 7.325328 7.314264 6.223367 4.923579 37 H 2.884849 4.218161 5.267003 5.308228 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300309 9.451341 9.560342 8.541178 7.253260 43 H 7.709359 8.960078 9.317242 8.507818 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836677 4.164461 0.000000 34 H 11.984373 5.223677 3.852405 0.000000 35 H 13.307592 6.126669 7.329451 4.260471 0.000000 36 H 8.631984 6.781971 5.425844 4.510785 5.821471 37 H 6.598441 10.681449 7.212190 6.970561 10.069936 38 H 4.576430 12.486841 9.236158 8.839394 11.426753 39 H 2.672284 14.623228 11.575192 11.020771 13.142562 40 H 2.674149 13.303326 11.360263 10.304011 11.101888 41 H 4.593631 10.882838 8.935053 7.895923 8.978544 42 H 10.884173 4.586840 3.829284 4.541557 6.136278 43 H 10.692097 5.131896 2.758262 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210970 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547976 6.333952 4.960909 4.306049 0.000000 41 H 4.114997 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061977 8.473784 10.384884 8.879236 43 H 3.314898 6.033931 7.672057 9.782424 9.039679 41 42 43 41 H 0.000000 42 H 6.513152 0.000000 43 H 6.669730 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470506161 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2381 1525. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0070 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 0.000000200 0.000000058 0.000000126 2 9 -0.000001522 -0.000000418 0.000000729 3 9 -0.000000589 -0.000000239 -0.000000490 4 8 -0.000000543 -0.000000192 -0.000000019 5 1 -0.000000579 -0.000000153 0.000000270 6 7 -0.000001511 -0.000000512 -0.000000670 7 7 -0.000001215 -0.000000396 -0.000000861 8 7 -0.000000973 -0.000000367 -0.000000672 9 7 0.000000516 0.000000211 0.000000064 10 7 0.000002561 0.000000838 0.000000516 11 6 -0.000001541 -0.000000530 -0.000000820 12 6 -0.000001145 -0.000000442 -0.000000664 13 6 -0.000000601 -0.000000217 -0.000000619 14 6 -0.000000488 -0.000000184 -0.000000172 15 6 -0.000000784 -0.000000148 -0.000000022 16 6 -0.000001049 -0.000000331 0.000000287 17 6 -0.000001292 -0.000000342 0.000000417 18 6 -0.000001199 -0.000000258 0.000000379 19 6 -0.000001002 -0.000000582 0.000000036 20 6 -0.000000769 -0.000000108 -0.000000142 21 6 -0.000000101 -0.000000031 -0.000000189 22 6 0.000000180 0.000000046 0.000000025 23 6 0.000000634 0.000000223 0.000000342 24 6 0.000000768 0.000000220 0.000000275 25 6 0.000001158 0.000000388 0.000000277 26 6 0.000001442 0.000000485 0.000000409 27 6 0.000001807 0.000000611 0.000000472 28 6 0.000001887 0.000000632 0.000000401 29 6 0.000001605 0.000000503 0.000000273 30 6 0.000001247 0.000000393 0.000000212 31 6 0.000002277 0.000000711 0.000000395 32 1 -0.000001797 -0.000000621 -0.000000914 33 1 -0.000001008 -0.000000341 -0.000000520 34 1 -0.000001064 -0.000000319 0.000000389 35 1 -0.000001429 -0.000000424 0.000000485 36 1 -0.000000064 -0.000000019 -0.000000229 37 1 0.000000791 0.000000257 0.000000423 38 1 0.000001393 0.000000458 0.000000469 39 1 0.000002029 0.000000668 0.000000574 40 1 0.000001671 0.000000530 0.000000195 41 1 0.000001026 0.000000333 0.000000086 42 1 -0.000000525 -0.000000208 -0.000000791 43 1 -0.000000400 -0.000000182 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000023 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 23 24 25 89 DE= -1.18D-11 DEPred=-8.48D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00262 0.00337 0.00517 0.00683 Eigenvalues --- 0.01151 0.01496 0.01551 0.01706 0.01798 Eigenvalues --- 0.01817 0.01846 0.01947 0.02071 0.02077 Eigenvalues --- 0.02095 0.02133 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02288 Eigenvalues --- 0.02395 0.02430 0.02488 0.02504 0.02521 Eigenvalues --- 0.02544 0.03946 0.04796 0.05028 0.05504 Eigenvalues --- 0.05938 0.06359 0.06687 0.07100 0.07399 Eigenvalues --- 0.07738 0.08493 0.09336 0.11264 0.12723 Eigenvalues --- 0.14922 0.15633 0.15819 0.15928 0.15972 Eigenvalues --- 0.15996 0.16006 0.16012 0.16058 0.16090 Eigenvalues --- 0.16230 0.16312 0.18935 0.21450 0.22065 Eigenvalues --- 0.22708 0.23000 0.23179 0.23628 0.23820 Eigenvalues --- 0.23882 0.24126 0.24239 0.24717 0.25017 Eigenvalues --- 0.25147 0.25283 0.25843 0.26236 0.26383 Eigenvalues --- 0.27689 0.28605 0.32059 0.33543 0.34304 Eigenvalues --- 0.34499 0.34724 0.34988 0.35240 0.35349 Eigenvalues --- 0.35367 0.35382 0.35451 0.35550 0.35843 Eigenvalues --- 0.35900 0.36029 0.36483 0.36730 0.40176 Eigenvalues --- 0.40878 0.40911 0.41298 0.42095 0.42575 Eigenvalues --- 0.43289 0.44070 0.44774 0.45702 0.45943 Eigenvalues --- 0.46680 0.46821 0.47028 0.47854 0.48774 Eigenvalues --- 0.49756 0.50757 0.51887 0.52450 0.52654 Eigenvalues --- 0.53849 0.53928 0.54500 0.55772 0.57415 Eigenvalues --- 0.60017 0.66274 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.50198797D-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: 0.73496 0.26504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 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D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.892580D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357230 7.722665 2 9 0 -0.350050 7.417856 1.469970 3 9 0 2.952523 10.149520 4.814064 4 8 0 2.729987 5.925613 5.047769 5 1 0 1.785365 5.732430 4.980161 6 7 0 5.158025 6.088390 1.631716 7 7 0 4.905984 8.150188 2.525436 8 7 0 4.745918 7.199254 3.470935 9 7 0 1.882803 7.727775 8.746260 10 7 0 -0.105433 9.146817 15.942426 11 6 0 5.151553 7.433782 1.444385 12 6 0 4.894515 5.980123 2.920730 13 6 0 4.414279 7.548990 4.828290 14 6 0 2.914480 7.317070 5.135127 15 6 0 2.014347 8.094511 4.123223 16 6 0 1.193765 7.391089 3.236253 17 6 0 0.433755 8.105506 2.322838 18 6 0 0.417038 9.501040 2.306721 19 6 0 1.256516 10.198840 3.160284 20 6 0 2.045252 9.486303 4.024100 21 6 0 2.562813 7.842213 6.470923 22 6 0 2.206209 7.121749 7.593398 23 6 0 1.769299 5.504717 9.340528 24 6 0 1.643069 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069879 6.427781 12.128666 27 6 0 0.715886 6.893175 13.384868 28 6 0 0.558399 8.268918 13.596046 29 6 0 0.758882 9.171524 12.542650 30 6 0 1.112123 8.695782 11.291339 31 6 0 0.192356 8.753058 14.890460 32 1 0 5.339373 7.900541 0.486722 33 1 0 4.803779 5.067519 3.491695 34 1 0 1.168457 6.308342 3.198761 35 1 0 -0.298955 9.996183 1.650166 36 1 0 2.576848 8.920259 6.596040 37 1 0 1.618855 4.621667 9.947169 38 1 0 1.191289 5.359519 11.987059 39 1 0 0.562167 6.197523 14.202288 40 1 0 0.636573 10.236025 12.709966 41 1 0 1.268594 9.385522 10.469697 42 1 0 4.668212 8.597176 4.970397 43 1 0 4.998992 6.932069 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060333 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810323 5.668556 5.611092 4.194196 4.765882 7 N 6.490824 5.410750 3.612638 4.005728 4.648601 8 N 5.286662 5.479100 3.704636 2.858765 3.632383 9 N 2.601584 7.617485 4.740392 4.200517 4.263143 10 N 9.340413 14.577418 11.584341 11.709369 11.636339 11 C 7.241330 5.501686 4.854451 4.595968 5.169867 12 C 5.541087 5.628254 4.973923 3.035201 3.737569 13 C 4.252235 5.830467 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362307 2.463949 2.523134 16 C 5.027748 2.346025 3.632033 2.790912 2.478378 17 C 6.311337 1.347070 4.090036 4.177303 3.810473 18 C 7.048743 2.372390 3.624359 5.064262 4.818923 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867180 2.393047 2.697773 22 C 1.769256 6.642177 4.177209 2.860999 2.989368 23 C 1.680854 8.372420 6.592654 4.419033 4.366338 24 C 2.560235 8.511625 6.059290 4.890798 4.877585 25 C 3.989375 9.734751 7.067201 6.350158 6.313073 26 C 4.673061 10.798345 8.420160 7.290216 7.217794 27 C 6.051785 11.973984 9.437426 8.631339 8.551620 28 C 6.758063 12.189803 9.294714 9.125783 9.064915 29 C 6.313454 11.265404 8.093181 8.402050 8.370918 30 C 5.006614 10.011510 6.888797 7.019508 7.004689 31 C 8.181812 13.497648 10.540511 10.550478 10.482170 32 H 8.287284 5.793902 5.429627 5.613589 6.125576 33 H 4.976090 6.014434 5.567992 2.730989 3.430520 34 H 4.736633 2.554526 4.532852 2.450242 1.971202 35 H 8.040088 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141015 7.660587 5.190281 5.092414 38 H 4.382215 10.826894 8.803290 7.130344 7.041917 39 H 6.736181 12.823154 10.462832 9.411621 9.314513 40 H 7.149969 11.629833 8.228996 9.037218 9.019533 41 H 4.964070 9.353438 5.950251 6.595752 6.614161 42 H 4.915407 6.231111 2.319008 3.301507 4.064194 43 H 3.896823 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929409 6.025430 0.000000 10 N 15.551668 14.356991 13.522821 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786862 14.303566 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053812 16 C 4.470673 3.855135 3.565062 5.563121 12.892530 17 C 5.183158 4.477038 4.553479 6.595663 13.669975 18 C 5.880371 4.692896 5.039129 6.838171 13.650307 19 C 5.869761 4.233040 4.611936 6.140156 12.897473 20 C 5.192174 3.494995 3.581925 5.041587 12.115576 21 C 5.764456 4.599149 3.765537 2.377533 9.926272 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440967 7.955048 6.795868 2.303915 7.769464 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321202 8.355434 2.435642 5.383634 26 C 11.270053 10.483531 9.437412 3.713692 4.829004 27 C 12.590348 11.707445 10.706115 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161688 10.889727 10.103579 4.214284 3.508009 30 C 10.792411 9.567241 8.752301 2.829914 4.828922 31 C 14.406686 13.246718 12.391722 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991488 34 H 4.291929 4.220766 3.696759 5.770600 13.117955 35 H 6.711916 5.591528 6.048864 7.762750 14.318784 36 H 6.271082 4.752652 4.175285 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706702 38 H 11.113027 10.540830 9.409802 4.073034 5.627615 39 H 13.384809 12.610731 11.561539 5.818419 3.488854 40 H 12.663887 11.238471 10.557859 4.853388 3.490808 41 H 10.203365 8.824281 8.115061 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978113 43 H 3.976958 3.229451 2.076829 4.559110 11.819204 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344732 3.973151 3.596002 2.563604 1.398168 17 C 4.845669 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729019 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435110 20 C 4.529556 4.650702 3.164205 2.587569 1.395660 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609043 23 C 8.803976 7.155892 5.615627 4.720324 5.829868 24 C 9.012551 7.591860 5.670033 4.785937 5.750577 25 C 10.377626 9.017452 6.990916 6.156747 7.027547 26 C 11.481548 9.980698 8.107874 7.287179 8.231473 27 C 12.749216 11.304548 9.344690 8.548200 9.429066 28 C 13.017579 11.747462 9.605189 8.834267 9.585645 29 C 12.061790 10.948509 8.689413 7.934544 8.580379 30 C 10.717842 9.578538 7.347814 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229297 10.940143 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495497 3.750804 3.837960 2.795647 2.181871 35 H 6.026299 6.686942 6.189007 5.445068 3.883778 36 H 5.947963 5.246322 2.895078 2.195103 2.667039 37 H 9.627319 7.870591 6.525836 5.665650 6.792305 38 H 11.451385 9.813121 8.150424 7.331463 8.366453 39 H 13.614510 12.086773 10.224338 9.433990 10.358328 40 H 12.455959 11.492255 9.143962 8.431331 8.956367 41 H 10.017130 9.040517 6.715181 5.953576 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400063 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481328 5.646961 6.067216 5.479316 4.284496 23 C 6.414968 7.602351 8.202051 7.777734 6.647825 24 C 6.527170 7.604946 7.972621 7.379531 6.293725 25 C 7.832809 8.820439 9.069046 8.415449 7.410136 26 C 8.945297 9.968635 10.312212 9.730755 8.717219 27 C 10.172054 11.131840 11.384885 10.759267 9.803851 28 C 10.416314 11.275081 11.357243 10.635652 9.762935 29 C 9.485152 10.280402 10.246935 9.451550 8.620877 30 C 8.160472 9.013469 9.047372 8.270072 7.369424 31 C 11.776176 12.586608 12.607951 11.866749 11.047562 32 H 5.000553 5.241986 5.486655 5.394427 5.087133 33 H 4.300748 5.449101 6.348525 6.246868 5.236276 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272331 8.465932 9.144894 8.791925 7.676538 38 H 8.983535 10.075290 10.557490 10.066540 9.009346 39 H 11.048867 12.032382 12.346611 11.765140 10.798663 40 H 9.907339 10.605314 10.431486 9.569856 8.831236 41 H 7.503737 8.288951 8.208085 7.354532 6.493001 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755135 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005952 11.351720 33 H 4.647220 5.271735 6.603640 7.213388 8.658365 34 H 3.873504 4.588180 6.223193 6.566499 7.935160 35 H 6.005748 7.061177 9.142899 8.881040 9.915780 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403776 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477387 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088106 5.900055 7.096278 43 H 2.770797 3.486513 5.206120 5.384996 6.700209 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487293 13.738762 13.958789 12.959232 11.629351 33 H 9.507344 10.859041 11.417973 10.729577 9.360933 34 H 8.931248 10.212915 10.598093 9.781300 8.437587 35 H 11.153751 12.180386 12.100519 10.974757 9.830280 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300307 9.451339 9.560341 8.541179 7.253261 43 H 7.709355 8.960074 9.317241 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984375 5.223676 3.852404 0.000000 35 H 13.307596 6.126668 7.329451 4.260471 0.000000 36 H 8.631984 6.781972 5.425844 4.510785 5.821471 37 H 6.598441 10.681448 7.212189 6.970563 10.069939 38 H 4.576430 12.486839 9.236154 8.839399 11.426760 39 H 2.672284 14.623226 11.575189 11.020776 13.142569 40 H 2.674149 13.303327 11.360263 10.304010 11.101888 41 H 4.593631 10.882840 8.935054 7.895922 8.978543 42 H 10.884173 4.586840 3.829284 4.541557 6.136277 43 H 10.692095 5.131896 2.758262 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607702 2.210970 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547976 6.333952 4.960909 4.306049 0.000000 41 H 4.114998 4.805209 4.303146 4.959296 2.478228 42 H 2.668501 7.061976 8.473780 10.384881 8.879238 43 H 3.314898 6.033929 7.672051 9.782419 9.039680 41 42 43 41 H 0.000000 42 H 6.513155 0.000000 43 H 6.669732 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553872 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 2805.6470168021 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000005 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3195 994. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 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 0.000000196 0.000000062 0.000000150 2 9 -0.000001525 -0.000000419 0.000000731 3 9 -0.000000539 -0.000000203 -0.000000450 4 8 -0.000000545 -0.000000169 -0.000000011 5 1 -0.000000586 -0.000000164 0.000000270 6 7 -0.000001506 -0.000000525 -0.000000723 7 7 -0.000001226 -0.000000455 -0.000000801 8 7 -0.000000973 -0.000000337 -0.000000692 9 7 0.000000521 0.000000217 0.000000048 10 7 0.000002562 0.000000835 0.000000510 11 6 -0.000001537 -0.000000528 -0.000000826 12 6 -0.000001151 -0.000000380 -0.000000616 13 6 -0.000000583 -0.000000229 -0.000000646 14 6 -0.000000483 -0.000000165 -0.000000222 15 6 -0.000000807 -0.000000213 -0.000000029 16 6 -0.000001036 -0.000000297 0.000000294 17 6 -0.000001257 -0.000000343 0.000000447 18 6 -0.000001209 -0.000000292 0.000000369 19 6 -0.000001021 -0.000000516 0.000000012 20 6 -0.000000809 -0.000000180 -0.000000159 21 6 -0.000000106 -0.000000037 -0.000000171 22 6 0.000000172 0.000000039 0.000000060 23 6 0.000000637 0.000000203 0.000000318 24 6 0.000000771 0.000000227 0.000000227 25 6 0.000001162 0.000000391 0.000000279 26 6 0.000001435 0.000000465 0.000000442 27 6 0.000001796 0.000000641 0.000000480 28 6 0.000001884 0.000000620 0.000000414 29 6 0.000001603 0.000000492 0.000000297 30 6 0.000001247 0.000000427 0.000000208 31 6 0.000002283 0.000000706 0.000000374 32 1 -0.000001797 -0.000000621 -0.000000922 33 1 -0.000001006 -0.000000352 -0.000000520 34 1 -0.000001065 -0.000000304 0.000000392 35 1 -0.000001429 -0.000000424 0.000000488 36 1 -0.000000064 -0.000000017 -0.000000228 37 1 0.000000794 0.000000259 0.000000425 38 1 0.000001387 0.000000452 0.000000461 39 1 0.000002024 0.000000670 0.000000560 40 1 0.000001680 0.000000529 0.000000191 41 1 0.000001035 0.000000330 0.000000086 42 1 -0.000000526 -0.000000216 -0.000000787 43 1 -0.000000403 -0.000000177 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000017 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 23 24 25 90 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00266 0.00329 0.00515 0.00661 Eigenvalues --- 0.01144 0.01493 0.01551 0.01707 0.01798 Eigenvalues --- 0.01812 0.01845 0.01940 0.02071 0.02077 Eigenvalues --- 0.02095 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02289 Eigenvalues --- 0.02396 0.02430 0.02486 0.02504 0.02521 Eigenvalues --- 0.02543 0.03932 0.04791 0.05034 0.05505 Eigenvalues --- 0.05897 0.06341 0.06680 0.07134 0.07394 Eigenvalues --- 0.07737 0.08493 0.09323 0.11244 0.12735 Eigenvalues --- 0.14973 0.15616 0.15809 0.15927 0.15966 Eigenvalues --- 0.15996 0.16006 0.16011 0.16058 0.16088 Eigenvalues --- 0.16230 0.16296 0.18900 0.21431 0.22066 Eigenvalues --- 0.22708 0.23006 0.23183 0.23620 0.23816 Eigenvalues --- 0.23861 0.24125 0.24227 0.24705 0.25015 Eigenvalues --- 0.25145 0.25281 0.25843 0.26243 0.26391 Eigenvalues --- 0.27687 0.28613 0.32049 0.33641 0.34288 Eigenvalues --- 0.34506 0.34695 0.34989 0.35237 0.35349 Eigenvalues --- 0.35366 0.35381 0.35451 0.35549 0.35840 Eigenvalues --- 0.35898 0.36043 0.36413 0.36718 0.40141 Eigenvalues --- 0.40820 0.40934 0.41319 0.42084 0.42576 Eigenvalues --- 0.43278 0.44096 0.44754 0.45704 0.45935 Eigenvalues --- 0.46687 0.46822 0.47032 0.47852 0.48767 Eigenvalues --- 0.49776 0.50751 0.51845 0.52448 0.52601 Eigenvalues --- 0.53776 0.53935 0.54514 0.55790 0.57423 Eigenvalues --- 0.60028 0.66465 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.95356066D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17805955D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000303 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79257 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00000 -0.00000 -2.86445 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 -0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 -0.00000 -0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04181 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 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0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00315 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09283 -0.00000 0.00000 -0.00000 -0.00000 -3.09284 D80 0.04957 -0.00000 0.00000 -0.00000 -0.00000 0.04957 D81 0.05904 -0.00000 0.00000 -0.00000 -0.00000 0.05904 D82 -3.08174 -0.00000 0.00000 -0.00000 -0.00000 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.616925D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357230 7.722666 2 9 0 -0.350053 7.417854 1.469974 3 9 0 2.952524 10.149520 4.814063 4 8 0 2.729990 5.925613 5.047769 5 1 0 1.785367 5.732429 4.980162 6 7 0 5.158025 6.088392 1.631714 7 7 0 4.905983 8.150190 2.525435 8 7 0 4.745919 7.199255 3.470934 9 7 0 1.882804 7.727775 8.746260 10 7 0 -0.105435 9.146818 15.942424 11 6 0 5.151551 7.433783 1.444384 12 6 0 4.894516 5.980124 2.920728 13 6 0 4.414281 7.548991 4.828289 14 6 0 2.914482 7.317070 5.135127 15 6 0 2.014347 8.094511 4.123223 16 6 0 1.193764 7.391088 3.236254 17 6 0 0.433754 8.105504 2.322841 18 6 0 0.417035 9.501039 2.306724 19 6 0 1.256514 10.198839 3.160286 20 6 0 2.045252 9.486303 4.024101 21 6 0 2.562815 7.842212 6.470924 22 6 0 2.206211 7.121748 7.593398 23 6 0 1.769300 5.504717 9.340528 24 6 0 1.643070 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069874 6.427780 12.128665 27 6 0 0.715881 6.893175 13.384867 28 6 0 0.558398 8.268919 13.596045 29 6 0 0.758886 9.171525 12.542650 30 6 0 1.112127 8.695782 11.291339 31 6 0 0.192354 8.753059 14.890458 32 1 0 5.339371 7.900543 0.486720 33 1 0 4.803782 5.067520 3.491694 34 1 0 1.168457 6.308341 3.198763 35 1 0 -0.298958 9.996182 1.650170 36 1 0 2.576850 8.920259 6.596041 37 1 0 1.618856 4.621666 9.947169 38 1 0 1.191281 5.359518 11.987057 39 1 0 0.562157 6.197523 14.202286 40 1 0 0.636580 10.236026 12.709967 41 1 0 1.268602 9.385523 10.469698 42 1 0 4.668213 8.597177 4.970397 43 1 0 4.998994 6.932070 5.514897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060331 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810324 5.668558 5.611091 4.194196 4.765882 7 N 6.490825 5.410751 3.612636 4.005728 4.648601 8 N 5.286663 5.479101 3.704635 2.858766 3.632383 9 N 2.601584 7.617482 4.740392 4.200518 4.263143 10 N 9.340413 14.577413 11.584341 11.709369 11.636339 11 C 7.241331 5.501687 4.854450 4.595968 5.169867 12 C 5.541088 5.628255 4.973923 3.035201 3.737570 13 C 4.252236 5.830468 2.983234 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463949 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478378 17 C 6.311335 1.347070 4.090036 4.177303 3.810473 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642175 4.177210 2.860999 2.989368 23 C 1.680854 8.372417 6.592655 4.419034 4.366337 24 C 2.560235 8.511622 6.059291 4.890799 4.877585 25 C 3.989375 9.734748 7.067201 6.350158 6.313073 26 C 4.673062 10.798339 8.420161 7.290216 7.217793 27 C 6.051786 11.973979 9.437427 8.631339 8.551619 28 C 6.758064 12.189799 9.294714 9.125784 9.064914 29 C 6.313454 11.265401 8.093181 8.402050 8.370918 30 C 5.006615 10.011508 6.888797 7.019508 7.004689 31 C 8.181812 13.497643 10.540511 10.550478 10.482169 32 H 8.287285 5.793904 5.429625 5.613589 6.125576 33 H 4.976092 6.014435 5.567992 2.730990 3.430520 34 H 4.736632 2.554526 4.532852 2.450242 1.971202 35 H 8.040087 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141012 7.660588 5.190281 5.092414 38 H 4.382215 10.826887 8.803291 7.130344 7.041916 39 H 6.736182 12.823147 10.462832 9.411622 9.314512 40 H 7.149969 11.629831 8.228996 9.037218 9.019533 41 H 4.964070 9.353437 5.950251 6.595752 6.614162 42 H 4.915408 6.231111 2.319007 3.301507 4.064194 43 H 3.896825 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551669 14.356991 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786863 14.303567 13 C 3.592297 2.430298 1.440386 4.668065 12.103920 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639425 12.053810 16 C 4.470674 3.855135 3.565063 5.563119 12.892527 17 C 5.183159 4.477039 4.553479 6.595660 13.669971 18 C 5.880372 4.692897 5.039129 6.838169 13.650303 19 C 5.869761 4.233039 4.611936 6.140155 12.897470 20 C 5.192174 3.494994 3.581925 5.041586 12.115574 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440968 7.955049 6.795870 2.303915 7.769464 24 C 8.857029 8.010928 6.990616 1.335865 6.853910 25 C 10.280151 9.321202 8.355435 2.435642 5.383634 26 C 11.270055 10.483533 9.437414 3.713692 4.829004 27 C 12.590350 11.707446 10.706117 4.855403 3.506361 28 C 13.002172 11.894284 11.008968 5.056412 2.591694 29 C 12.161688 10.889726 10.103579 4.214283 3.508009 30 C 10.792411 9.567241 8.752301 2.829914 4.828921 31 C 14.406687 13.246718 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574156 13.991490 34 H 4.291931 4.220767 3.696760 5.770598 13.117952 35 H 6.711917 5.591528 6.048865 7.762747 14.318778 36 H 6.271082 4.752652 4.175285 2.554831 9.726298 37 H 9.155533 8.850865 7.639640 3.340623 7.706703 38 H 11.113030 10.540833 9.409805 4.073034 5.627614 39 H 13.384812 12.610733 11.561541 5.818419 3.488854 40 H 12.663886 11.238470 10.557858 4.853388 3.490808 41 H 10.203364 8.824279 8.115060 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229451 2.076829 4.559111 11.819206 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344733 3.973153 3.596003 2.563604 1.398168 17 C 4.845669 4.977260 4.736198 3.832049 2.395783 18 C 5.237635 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510366 3.564258 2.565715 3.609043 23 C 8.803977 7.155894 5.615628 4.720324 5.829867 24 C 9.012552 7.591861 5.670035 4.785937 5.750576 25 C 10.377627 9.017453 6.990918 6.156748 7.027546 26 C 11.481550 9.980701 8.107876 7.287179 8.231471 27 C 12.749218 11.304550 9.344692 8.548200 9.429064 28 C 13.017580 11.747463 9.605190 8.834267 9.585643 29 C 12.061790 10.948509 8.689413 7.934544 8.580378 30 C 10.717841 9.578539 7.347814 6.561118 7.249649 31 C 14.392048 13.155757 10.978237 10.229297 10.940141 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495498 3.750806 3.837960 2.795647 2.181871 35 H 6.026300 6.686943 6.189007 5.445068 3.883778 36 H 5.947963 5.246322 2.895077 2.195103 2.667038 37 H 9.627320 7.870593 6.525838 5.665650 6.792305 38 H 11.451387 9.813125 8.150428 7.331464 8.366451 39 H 13.614512 12.086776 10.224341 9.433991 10.358326 40 H 12.455958 11.492255 9.143961 8.431330 8.956366 41 H 10.017129 9.040516 6.715180 5.953575 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969570 4.268540 2.992966 22 C 4.481327 5.646960 6.067215 5.479315 4.284496 23 C 6.414966 7.602349 8.202049 7.777733 6.647824 24 C 6.527168 7.604943 7.972618 7.379530 6.293724 25 C 7.832807 8.820436 9.069043 8.415447 7.410135 26 C 8.945294 9.968631 10.312208 9.730752 8.717217 27 C 10.172051 11.131835 11.384880 10.759263 9.803850 28 C 10.416311 11.275078 11.357239 10.635649 9.762934 29 C 9.485150 10.280399 10.246932 9.451548 8.620876 30 C 8.160471 9.013467 9.047370 8.270070 7.369423 31 C 11.776173 12.586604 12.607947 11.866746 11.047560 32 H 5.000554 5.241987 5.486655 5.394426 5.087133 33 H 4.300749 5.449102 6.348526 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272329 8.465930 9.144892 8.791924 7.676538 38 H 8.983531 10.075285 10.557485 10.066537 9.009344 39 H 11.048863 12.032377 12.346606 11.765136 10.798661 40 H 9.907338 10.605312 10.431484 9.569854 8.831234 41 H 7.503737 8.288950 8.208084 7.354531 6.493001 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459001 5.692767 6.155187 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506595 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549002 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842525 10.005952 11.351720 33 H 4.647221 5.271737 6.603642 7.213389 8.658367 34 H 3.873504 4.588179 6.223191 6.566497 7.935158 35 H 6.005747 7.061176 9.142896 8.881037 9.915776 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202629 4.841464 2.712804 2.746675 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778477 4.072638 2.667571 2.149537 42 H 2.693372 3.888248 6.088107 5.900056 7.096279 43 H 2.770797 3.486514 5.206123 5.384998 6.700212 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487294 13.738764 13.958789 12.959231 11.629350 33 H 9.507347 10.859043 11.417975 10.729578 9.360934 34 H 8.931245 10.212912 10.598091 9.781299 8.437585 35 H 11.153746 12.180380 12.100514 10.974754 9.830277 36 H 6.252468 7.325328 7.314264 6.223367 4.923579 37 H 2.884849 4.218161 5.267003 5.308228 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300309 9.451341 9.560342 8.541179 7.253260 43 H 7.709359 8.960078 9.317243 8.507819 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836678 4.164461 0.000000 34 H 11.984372 5.223677 3.852406 0.000000 35 H 13.307591 6.126669 7.329452 4.260471 0.000000 36 H 8.631984 6.781971 5.425845 4.510785 5.821471 37 H 6.598441 10.681449 7.212191 6.970561 10.069936 38 H 4.576430 12.486841 9.236159 8.839395 11.426753 39 H 2.672284 14.623228 11.575192 11.020772 13.142562 40 H 2.674148 13.303326 11.360263 10.304009 11.101885 41 H 4.593631 10.882838 8.935054 7.895921 8.978542 42 H 10.884173 4.586840 3.829284 4.541557 6.136278 43 H 10.692097 5.131896 2.758261 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210970 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547976 6.333952 4.960909 4.306049 0.000000 41 H 4.114997 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061977 8.473784 10.384884 8.879236 43 H 3.314898 6.033932 7.672057 9.782423 9.039680 41 42 43 41 H 0.000000 42 H 6.513153 0.000000 43 H 6.669731 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470239896 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1951 1834. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 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 0.000000185 0.000000082 0.000000188 2 9 -0.000001534 -0.000000435 0.000000715 3 9 -0.000000526 -0.000000193 -0.000000430 4 8 -0.000000555 -0.000000168 -0.000000014 5 1 -0.000000575 -0.000000160 0.000000267 6 7 -0.000001511 -0.000000503 -0.000000704 7 7 -0.000001217 -0.000000414 -0.000000833 8 7 -0.000000974 -0.000000353 -0.000000691 9 7 0.000000517 0.000000164 0.000000076 10 7 0.000002565 0.000000831 0.000000500 11 6 -0.000001535 -0.000000551 -0.000000821 12 6 -0.000001145 -0.000000416 -0.000000640 13 6 -0.000000593 -0.000000221 -0.000000613 14 6 -0.000000514 -0.000000179 -0.000000185 15 6 -0.000000757 -0.000000240 0.000000012 16 6 -0.000001034 -0.000000318 0.000000285 17 6 -0.000001283 -0.000000359 0.000000436 18 6 -0.000001249 -0.000000355 0.000000327 19 6 -0.000000999 -0.000000330 0.000000033 20 6 -0.000000799 -0.000000239 -0.000000155 21 6 -0.000000119 -0.000000049 -0.000000124 22 6 0.000000190 0.000000053 0.000000012 23 6 0.000000645 0.000000220 0.000000288 24 6 0.000000773 0.000000260 0.000000221 25 6 0.000001162 0.000000383 0.000000275 26 6 0.000001450 0.000000475 0.000000392 27 6 0.000001810 0.000000577 0.000000465 28 6 0.000001892 0.000000610 0.000000386 29 6 0.000001611 0.000000531 0.000000239 30 6 0.000001252 0.000000391 0.000000186 31 6 0.000002253 0.000000747 0.000000483 32 1 -0.000001798 -0.000000621 -0.000000914 33 1 -0.000001008 -0.000000346 -0.000000518 34 1 -0.000001067 -0.000000307 0.000000393 35 1 -0.000001434 -0.000000417 0.000000476 36 1 -0.000000064 -0.000000037 -0.000000233 37 1 0.000000798 0.000000279 0.000000412 38 1 0.000001390 0.000000466 0.000000468 39 1 0.000002026 0.000000665 0.000000577 40 1 0.000001671 0.000000539 0.000000198 41 1 0.000001026 0.000000326 0.000000095 42 1 -0.000000524 -0.000000214 -0.000000793 43 1 -0.000000403 -0.000000176 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000791 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 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 23 24 25 91 Trust test= 0.00D+00 RLast= 8.20D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00261 0.00334 0.00517 0.00668 Eigenvalues --- 0.01146 0.01493 0.01552 0.01707 0.01798 Eigenvalues --- 0.01816 0.01846 0.01943 0.02070 0.02077 Eigenvalues --- 0.02094 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02287 Eigenvalues --- 0.02395 0.02431 0.02487 0.02504 0.02522 Eigenvalues --- 0.02543 0.03943 0.04794 0.05034 0.05505 Eigenvalues --- 0.05915 0.06353 0.06680 0.07112 0.07393 Eigenvalues --- 0.07736 0.08493 0.09332 0.11242 0.12731 Eigenvalues --- 0.14958 0.15628 0.15817 0.15928 0.15969 Eigenvalues --- 0.15996 0.16006 0.16011 0.16058 0.16089 Eigenvalues --- 0.16232 0.16306 0.18928 0.21449 0.22066 Eigenvalues --- 0.22709 0.23007 0.23183 0.23629 0.23826 Eigenvalues --- 0.23867 0.24129 0.24235 0.24714 0.25015 Eigenvalues --- 0.25148 0.25283 0.25844 0.26251 0.26405 Eigenvalues --- 0.27693 0.28613 0.32049 0.33621 0.34298 Eigenvalues --- 0.34514 0.34715 0.34990 0.35240 0.35350 Eigenvalues --- 0.35367 0.35381 0.35451 0.35550 0.35842 Eigenvalues --- 0.35900 0.36044 0.36479 0.36730 0.40168 Eigenvalues --- 0.40845 0.40930 0.41324 0.42084 0.42577 Eigenvalues --- 0.43290 0.44126 0.44762 0.45706 0.45929 Eigenvalues --- 0.46685 0.46821 0.47035 0.47858 0.48770 Eigenvalues --- 0.49791 0.50774 0.51861 0.52446 0.52611 Eigenvalues --- 0.53794 0.53951 0.54509 0.55787 0.57422 Eigenvalues --- 0.60027 0.66403 1.26670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.68069773D-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= 6.82188924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 -0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 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0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00000 -0.00000 2.00507 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D47 -1.94695 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09284 0.00000 0.00000 0.00004 0.00004 -3.09279 D80 0.04957 0.00000 0.00000 0.00004 0.00004 0.04961 D81 0.05904 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08175 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.838622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357232 7.722662 2 9 0 -0.350034 7.417875 1.469944 3 9 0 2.952524 10.149522 4.814067 4 8 0 2.729968 5.925615 5.047766 5 1 0 1.785344 5.732438 4.980157 6 7 0 5.158026 6.088377 1.631728 7 7 0 4.905989 8.150177 2.525445 8 7 0 4.745914 7.199244 3.470944 9 7 0 1.882793 7.727777 8.746259 10 7 0 -0.105414 9.146810 15.942436 11 6 0 5.151561 7.433768 1.444396 12 6 0 4.894509 5.980112 2.920740 13 6 0 4.414270 7.548984 4.828297 14 6 0 2.914468 7.317072 5.135126 15 6 0 2.014345 8.094518 4.123216 16 6 0 1.193767 7.391100 3.236238 17 6 0 0.433768 8.105520 2.322819 18 6 0 0.417056 9.501055 2.306704 19 6 0 1.256530 10.198850 3.160274 20 6 0 2.045256 9.486310 4.024096 21 6 0 2.562799 7.842215 6.470922 22 6 0 2.206195 7.121751 7.593396 23 6 0 1.769288 5.504719 9.340526 24 6 0 1.643062 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069925 6.427782 12.128678 27 6 0 0.715938 6.893175 13.384882 28 6 0 0.558409 8.268914 13.596052 29 6 0 0.758845 9.171519 12.542645 30 6 0 1.112081 8.695778 11.291333 31 6 0 0.192371 8.753053 14.890468 32 1 0 5.339389 7.900526 0.486733 33 1 0 4.803766 5.067510 3.491706 34 1 0 1.168457 6.308353 3.198745 35 1 0 -0.298930 9.996202 1.650143 36 1 0 2.576835 8.920261 6.596039 37 1 0 1.618841 4.621668 9.947167 38 1 0 1.191372 5.359523 11.987078 39 1 0 0.562255 6.197524 14.202311 40 1 0 0.636502 10.236017 12.709955 41 1 0 1.268516 9.385517 10.469682 42 1 0 4.668207 8.597168 4.970405 43 1 0 4.998976 6.932060 5.514909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060346 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571709 0.966541 0.000000 6 N 6.810315 5.668550 5.611098 4.194195 4.765884 7 N 6.490818 5.410742 3.612644 4.005727 4.648602 8 N 5.286655 5.479095 3.704641 2.858765 3.632385 9 N 2.601584 7.617501 4.740391 4.200517 4.263144 10 N 9.340412 14.577451 11.584343 11.709369 11.636342 11 C 7.241324 5.501677 4.854458 4.595967 5.169869 12 C 5.541079 5.628250 4.973929 3.035201 3.737572 13 C 4.252228 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525863 3.617732 2.362308 2.463949 2.523135 16 C 5.027757 2.346025 3.632032 2.790912 2.478382 17 C 6.311348 1.347070 4.090036 4.177302 3.810476 18 C 7.048753 2.372390 3.624359 5.064262 4.818925 19 C 6.719221 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697772 22 C 1.769257 6.642188 4.177209 2.860998 2.989368 23 C 1.680854 8.372440 6.592653 4.419033 4.366341 24 C 2.560235 8.511646 6.059290 4.890798 4.877587 25 C 3.989375 9.734776 7.067201 6.350157 6.313076 26 C 4.673060 10.798388 8.420158 7.290215 7.217803 27 C 6.051784 11.974029 9.437425 8.631338 8.551628 28 C 6.758063 12.189833 9.294715 9.125783 9.064917 29 C 6.313454 11.265416 8.093185 8.402049 8.370914 30 C 5.006614 10.011518 6.888800 7.019508 7.004684 31 C 8.181811 13.497680 10.540513 10.550478 10.482172 32 H 8.287278 5.793892 5.429634 5.613588 6.125577 33 H 4.976080 6.014432 5.567996 2.730990 3.430523 34 H 4.736643 2.554526 4.532851 2.450241 1.971207 35 H 8.040099 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091024 2.197191 3.374686 3.660567 37 H 2.414109 9.141036 7.660587 5.190280 5.092418 38 H 4.382213 10.826950 8.803285 7.130343 7.041932 39 H 6.736181 12.823209 10.462829 9.411621 9.314525 40 H 7.149969 11.629834 8.229003 9.037218 9.019525 41 H 4.964070 9.353428 5.950258 6.595752 6.614150 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896811 6.723813 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001959 6.929406 6.025426 0.000000 10 N 15.551661 14.356987 13.522814 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516554 12 C 1.320120 2.205804 1.345766 6.786858 14.303557 13 C 3.592297 2.430298 1.440386 4.668059 12.103912 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639433 12.053823 16 C 4.470670 3.855129 3.565059 5.563132 12.892550 17 C 5.183155 4.477032 4.553475 6.595677 13.670002 18 C 5.880371 4.692893 5.039127 6.838185 13.650335 19 C 5.869763 4.233040 4.611936 6.140166 12.897493 20 C 5.192178 3.494997 3.581927 5.041593 12.115588 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732210 5.833582 4.842601 1.341995 8.896677 23 C 8.440958 7.955041 6.795860 2.303915 7.769462 24 C 8.857021 8.010922 6.990608 1.335865 6.853909 25 C 10.280143 9.321197 8.355426 2.435643 5.383633 26 C 11.270037 10.483517 9.437394 3.713691 4.829004 27 C 12.590333 11.707433 10.706099 4.855403 3.506361 28 C 13.002164 11.894280 11.008960 5.056413 2.591694 29 C 12.161689 10.889732 10.103581 4.214285 3.508009 30 C 10.792413 9.567247 8.752305 2.829915 4.828921 31 C 14.406679 13.246715 12.391715 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574149 13.991476 34 H 4.291922 4.220758 3.696753 5.770611 13.117974 35 H 6.711914 5.591524 6.048862 7.762766 14.318818 36 H 6.271084 4.752655 4.175287 2.554831 9.726300 37 H 9.155522 8.850858 7.639630 3.340622 7.706699 38 H 11.113003 10.540808 9.409775 4.073032 5.627615 39 H 13.384789 12.610713 11.561517 5.818418 3.488854 40 H 12.663894 11.238483 10.557868 4.853390 3.490808 41 H 10.203375 8.824295 8.115074 2.468932 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978106 43 H 3.976958 3.229451 2.076829 4.559099 11.819189 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561603 0.000000 16 C 4.344726 3.973149 3.596000 2.563604 1.398168 17 C 4.845663 4.977256 4.736196 3.832048 2.395783 18 C 5.237632 5.729020 5.113388 4.359681 2.798106 19 C 5.075547 5.575842 4.446956 3.866968 2.435109 20 C 4.529559 4.650705 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825154 5.510361 3.564253 2.565714 3.609049 23 C 8.803969 7.155883 5.615618 4.720323 5.829875 24 C 9.012546 7.591852 5.670025 4.785937 5.750585 25 C 10.377622 9.017443 6.990908 6.156747 7.027556 26 C 11.481535 9.980680 8.107855 7.287177 8.231486 27 C 12.749204 11.304531 9.344673 8.548199 9.429080 28 C 13.017575 11.747453 9.605181 8.834268 9.585655 29 C 12.061794 10.948509 8.689415 7.934546 8.580385 30 C 10.717846 9.578539 7.347818 6.561121 7.249654 31 C 14.392043 13.155747 10.978229 10.229298 10.940154 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366127 4.164427 34 H 4.495488 3.750799 3.837956 2.795646 2.181870 35 H 6.026296 6.686942 6.189005 5.445068 3.883778 36 H 5.947966 5.246323 2.895079 2.195103 2.667040 37 H 9.627311 7.870581 6.525828 5.665649 6.792313 38 H 11.451363 9.813095 8.150396 7.331459 8.366469 39 H 13.614493 12.086750 10.224314 9.433988 10.358345 40 H 12.455969 11.492261 9.143972 8.431334 8.956370 41 H 10.017143 9.040527 6.715196 5.953580 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669995 4.969575 4.268542 2.992968 22 C 4.481337 5.646971 6.067225 5.479322 4.284500 23 C 6.414981 7.602368 8.202066 7.777744 6.647831 24 C 6.527184 7.604964 7.972638 7.379543 6.293731 25 C 7.832825 8.820460 9.069066 8.415464 7.410145 26 C 8.945323 9.968670 10.312247 9.730778 8.717231 27 C 10.172081 11.131875 11.384920 10.759291 9.803865 28 C 10.416332 11.275106 11.357268 10.635670 9.762946 29 C 9.485160 10.280412 10.246947 9.451560 8.620884 30 C 8.160478 9.013476 9.047380 8.270079 7.369429 31 C 11.776195 12.586634 12.607978 11.866769 11.047574 32 H 5.000547 5.241980 5.486652 5.394428 5.087136 33 H 4.300747 5.449100 6.348526 6.246870 5.236279 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837392 3.896470 2.686611 37 H 7.272345 8.465950 9.144910 8.791936 7.676544 38 H 8.983568 10.075334 10.557532 10.066568 9.009360 39 H 11.048899 12.032427 12.346654 11.765169 10.798679 40 H 9.907341 10.605315 10.431489 9.569860 8.831240 41 H 7.503732 8.288943 8.208078 7.354529 6.493001 42 H 4.066161 5.018158 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216944 4.262254 2.791941 29 C 6.472027 5.549004 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805642 9.842518 10.005948 11.351716 33 H 4.647219 5.271730 6.603628 7.213378 8.658355 34 H 3.873507 4.588189 6.223207 6.566513 7.935176 35 H 6.005752 7.061188 9.142917 8.881060 9.915804 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841462 2.712804 2.746674 2.167451 39 H 8.153623 6.872735 5.057060 4.651580 3.403775 40 H 6.954599 6.192073 5.917891 4.623392 3.405004 41 H 4.477392 3.778479 4.072636 2.667571 2.149537 42 H 2.693372 3.888244 6.088098 5.900047 7.096270 43 H 2.770795 3.486505 5.206106 5.384982 6.700195 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487281 13.738752 13.958786 12.959237 11.629356 33 H 9.507323 10.859021 11.417962 10.729575 9.360932 34 H 8.931275 10.212942 10.598111 9.781307 8.437591 35 H 11.153792 12.180429 12.100549 10.974771 9.830289 36 H 6.252466 7.325327 7.314265 6.223371 4.923584 37 H 2.884848 4.218159 5.266999 5.308224 4.319949 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300286 9.451321 9.560334 8.541184 7.253267 43 H 7.709325 8.960045 9.317226 8.507818 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836665 4.164461 0.000000 34 H 11.984393 5.223667 3.852401 0.000000 35 H 13.307629 6.126664 7.329452 4.260472 0.000000 36 H 8.631986 6.781975 5.425845 4.510787 5.821474 37 H 6.598437 10.681441 7.212177 6.970577 10.069958 38 H 4.576431 12.486820 9.236125 8.839434 11.426811 39 H 2.672284 14.623211 11.575163 11.020809 13.142622 40 H 2.674148 13.303338 11.360267 10.304011 11.101891 41 H 4.593631 10.882852 8.935062 7.895915 8.978535 42 H 10.884165 4.586841 3.829284 4.541553 6.136276 43 H 10.692080 5.131896 2.758261 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607697 2.210972 0.000000 39 H 8.326296 4.658964 2.450570 0.000000 40 H 6.547983 6.333948 4.960909 4.306049 0.000000 41 H 4.115006 4.805206 4.303146 4.959296 2.478228 42 H 2.668504 7.061968 8.473749 10.384855 8.879252 43 H 3.314899 6.033915 7.672007 9.782382 9.039690 41 42 43 41 H 0.000000 42 H 6.513175 0.000000 43 H 6.669750 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167492 0.0585084 0.0553871 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 2805.6467855582 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2481. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2427 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3462 1164. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 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 0.000000195 0.000000077 0.000000170 2 9 -0.000001536 -0.000000431 0.000000723 3 9 -0.000000546 -0.000000200 -0.000000440 4 8 -0.000000568 -0.000000144 -0.000000013 5 1 -0.000000574 -0.000000169 0.000000270 6 7 -0.000001511 -0.000000495 -0.000000702 7 7 -0.000001216 -0.000000416 -0.000000811 8 7 -0.000000982 -0.000000341 -0.000000691 9 7 0.000000516 0.000000180 0.000000073 10 7 0.000002562 0.000000831 0.000000498 11 6 -0.000001538 -0.000000571 -0.000000833 12 6 -0.000001151 -0.000000413 -0.000000639 13 6 -0.000000578 -0.000000222 -0.000000633 14 6 -0.000000467 -0.000000233 -0.000000199 15 6 -0.000000792 -0.000000188 -0.000000015 16 6 -0.000001033 -0.000000323 0.000000297 17 6 -0.000001259 -0.000000372 0.000000447 18 6 -0.000001249 -0.000000315 0.000000348 19 6 -0.000001004 -0.000000377 0.000000020 20 6 -0.000000781 -0.000000239 -0.000000155 21 6 -0.000000113 0.000000001 -0.000000146 22 6 0.000000163 0.000000013 0.000000033 23 6 0.000000653 0.000000219 0.000000301 24 6 0.000000801 0.000000247 0.000000203 25 6 0.000001147 0.000000378 0.000000274 26 6 0.000001438 0.000000480 0.000000423 27 6 0.000001798 0.000000564 0.000000461 28 6 0.000001888 0.000000617 0.000000394 29 6 0.000001624 0.000000526 0.000000241 30 6 0.000001248 0.000000413 0.000000206 31 6 0.000002265 0.000000736 0.000000462 32 1 -0.000001801 -0.000000616 -0.000000913 33 1 -0.000001005 -0.000000346 -0.000000525 34 1 -0.000001065 -0.000000302 0.000000387 35 1 -0.000001425 -0.000000418 0.000000486 36 1 -0.000000060 -0.000000031 -0.000000232 37 1 0.000000791 0.000000270 0.000000404 38 1 0.000001367 0.000000471 0.000000482 39 1 0.000002016 0.000000668 0.000000570 40 1 0.000001683 0.000000537 0.000000199 41 1 0.000001039 0.000000328 0.000000102 42 1 -0.000000536 -0.000000218 -0.000000792 43 1 -0.000000403 -0.000000173 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 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 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 23 24 25 92 DE= -1.36D-12 DEPred=-2.84D-12 R= 4.81D-01 Trust test= 4.81D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00269 0.00322 0.00515 0.00663 Eigenvalues --- 0.01145 0.01489 0.01552 0.01706 0.01797 Eigenvalues --- 0.01808 0.01845 0.01940 0.02071 0.02077 Eigenvalues --- 0.02095 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02289 Eigenvalues --- 0.02395 0.02431 0.02486 0.02505 0.02526 Eigenvalues --- 0.02544 0.03937 0.04790 0.05037 0.05505 Eigenvalues --- 0.05897 0.06352 0.06677 0.07116 0.07390 Eigenvalues --- 0.07729 0.08493 0.09318 0.11235 0.12736 Eigenvalues --- 0.14977 0.15606 0.15808 0.15929 0.15964 Eigenvalues --- 0.15996 0.16006 0.16010 0.16059 0.16088 Eigenvalues --- 0.16232 0.16290 0.18888 0.21422 0.22067 Eigenvalues --- 0.22705 0.23011 0.23188 0.23619 0.23805 Eigenvalues --- 0.23859 0.24131 0.24225 0.24704 0.25014 Eigenvalues --- 0.25143 0.25285 0.25843 0.26260 0.26409 Eigenvalues --- 0.27696 0.28619 0.32043 0.33634 0.34281 Eigenvalues --- 0.34516 0.34687 0.34990 0.35238 0.35350 Eigenvalues --- 0.35367 0.35381 0.35451 0.35549 0.35839 Eigenvalues --- 0.35899 0.36038 0.36388 0.36723 0.40147 Eigenvalues --- 0.40836 0.40938 0.41327 0.42091 0.42580 Eigenvalues --- 0.43293 0.44121 0.44759 0.45707 0.45899 Eigenvalues --- 0.46688 0.46822 0.47038 0.47867 0.48737 Eigenvalues --- 0.49808 0.50765 0.51854 0.52438 0.52601 Eigenvalues --- 0.53750 0.53964 0.54513 0.55789 0.57419 Eigenvalues --- 0.60022 0.66402 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.81824812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.52712174D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003727 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 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2.01300 0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09279 -0.00000 0.00000 -0.00005 -0.00005 -3.09285 D80 0.04961 -0.00000 0.00000 -0.00005 -0.00005 0.04956 D81 0.05908 -0.00000 0.00000 -0.00005 -0.00005 0.05903 D82 -3.08170 -0.00000 0.00000 -0.00005 -0.00005 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.002010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357229 7.722667 2 9 0 -0.350056 7.417849 1.469979 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729994 5.925612 5.047770 5 1 0 1.785372 5.732427 4.980164 6 7 0 5.158022 6.088396 1.631710 7 7 0 4.905983 8.150193 2.525434 8 7 0 4.745918 7.199257 3.470932 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105441 9.146820 15.942422 11 6 0 5.151550 7.433788 1.444382 12 6 0 4.894514 5.980127 2.920724 13 6 0 4.414282 7.548992 4.828287 14 6 0 2.914484 7.317069 5.135128 15 6 0 2.014348 8.094509 4.123225 16 6 0 1.193764 7.391085 3.236258 17 6 0 0.433752 8.105500 2.322844 18 6 0 0.417033 9.501035 2.306727 19 6 0 1.256512 10.198836 3.160287 20 6 0 2.045251 9.486301 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206215 7.121748 7.593399 23 6 0 1.769304 5.504716 9.340529 24 6 0 1.643072 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069862 6.427780 12.128663 27 6 0 0.715867 6.893175 13.384864 28 6 0 0.558396 8.268920 13.596044 29 6 0 0.758896 9.171526 12.542652 30 6 0 1.112138 8.695783 11.291342 31 6 0 0.192350 8.753061 14.890457 32 1 0 5.339369 7.900549 0.486718 33 1 0 4.803779 5.067523 3.491689 34 1 0 1.168458 6.308338 3.198766 35 1 0 -0.298962 9.996177 1.650173 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618861 4.621666 9.947170 38 1 0 1.191260 5.359517 11.987053 39 1 0 0.562134 6.197523 14.202281 40 1 0 0.636598 10.236028 12.709970 41 1 0 1.268622 9.385524 10.469702 42 1 0 4.668213 8.597179 4.970395 43 1 0 4.998998 6.932072 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060330 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668555 5.611089 4.194196 4.765882 7 N 6.490826 5.410754 3.612635 4.005730 4.648603 8 N 5.286664 5.479101 3.704634 2.858766 3.632383 9 N 2.601584 7.617480 4.740392 4.200517 4.263143 10 N 9.340414 14.577407 11.584340 11.709369 11.636338 11 C 7.241333 5.501688 4.854448 4.595969 5.169868 12 C 5.541090 5.628251 4.973921 3.035201 3.737568 13 C 4.252237 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478378 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064262 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989368 23 C 1.680854 8.372414 6.592655 4.419034 4.366337 24 C 2.560235 8.511619 6.059291 4.890798 4.877584 25 C 3.989376 9.734743 7.067201 6.350158 6.313072 26 C 4.673062 10.798330 8.420162 7.290216 7.217791 27 C 6.051786 11.973970 9.437427 8.631339 8.551617 28 C 6.758064 12.189793 9.294713 9.125784 9.064914 29 C 6.313454 11.265400 8.093179 8.402050 8.370918 30 C 5.006615 10.011508 6.888795 7.019508 7.004690 31 C 8.181813 13.497637 10.540510 10.550478 10.482168 32 H 8.287287 5.793906 5.429624 5.613591 6.125578 33 H 4.976093 6.014429 5.567990 2.730987 3.430516 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040086 2.585122 4.539369 6.106369 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141009 7.660588 5.190281 5.092413 38 H 4.382216 10.826875 8.803293 7.130345 7.041912 39 H 6.736182 12.823135 10.462833 9.411622 9.314509 40 H 7.149969 11.629833 8.228994 9.037218 9.019534 41 H 4.964070 9.353442 5.950249 6.595752 6.614164 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896827 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551671 14.356992 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303570 13 C 3.592297 2.430298 1.440386 4.668067 12.103922 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484955 3.304178 2.947616 4.639424 12.053808 16 C 4.470672 3.855138 3.565063 5.563117 12.892523 17 C 5.183156 4.477041 4.553478 6.595659 13.669966 18 C 5.880368 4.692897 5.039127 6.838168 13.650298 19 C 5.869756 4.233038 4.611933 6.140154 12.897466 20 C 5.192171 3.494994 3.581923 5.041586 12.115572 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842606 1.341995 8.896677 23 C 8.440970 7.955051 6.795872 2.303915 7.769465 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321204 8.355437 2.435642 5.383634 26 C 11.270060 10.483537 9.437419 3.713692 4.829004 27 C 12.590354 11.707450 10.706122 4.855403 3.506361 28 C 13.002174 11.894286 11.008970 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828922 31 C 14.406689 13.246720 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151091 3.232174 2.132621 6.574157 13.991493 34 H 4.291930 4.220770 3.696760 5.770596 13.117948 35 H 6.711912 5.591528 6.048863 7.762746 14.318773 36 H 6.271082 4.752652 4.175285 2.554831 9.726297 37 H 9.155536 8.850867 7.639642 3.340623 7.706704 38 H 11.113037 10.540839 9.409812 4.073035 5.627614 39 H 13.384818 12.610738 11.561547 5.818419 3.488854 40 H 12.663884 11.238467 10.557855 4.853387 3.490808 41 H 10.203361 8.824275 8.115056 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978116 43 H 3.976959 3.229450 2.076829 4.559114 11.819210 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257532 1.548333 0.000000 15 C 4.177893 3.769878 2.560154 1.561604 0.000000 16 C 4.344734 3.973149 3.596002 2.563604 1.398168 17 C 4.845669 4.977255 4.736198 3.832049 2.395783 18 C 5.237633 5.729016 5.113389 4.359682 2.798106 19 C 5.075543 5.575836 4.446955 3.866969 2.435109 20 C 4.529554 4.650699 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803979 7.155896 5.615630 4.720324 5.829866 24 C 9.012554 7.591863 5.670037 4.785937 5.750575 25 C 10.377629 9.017455 6.990920 6.156748 7.027545 26 C 11.481554 9.980706 8.107882 7.287180 8.231468 27 C 12.749222 11.304555 9.344697 8.548201 9.429062 28 C 13.017581 11.747466 9.605192 8.834267 9.585641 29 C 12.061788 10.948509 8.689412 7.934543 8.580377 30 C 10.717840 9.578538 7.347813 6.561118 7.249649 31 C 14.392049 13.155759 10.978239 10.229297 10.940139 32 H 1.081786 3.132140 4.452932 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366124 4.164422 34 H 4.495501 3.750803 3.837960 2.795647 2.181871 35 H 6.026298 6.686938 6.189006 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627322 7.870595 6.525840 5.665650 6.792304 38 H 11.451394 9.813133 8.150436 7.331466 8.366448 39 H 13.614518 12.086782 10.224347 9.433992 10.358323 40 H 12.455955 11.492253 9.143958 8.431329 8.956365 41 H 10.017126 9.040513 6.715176 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481326 5.646959 6.067214 5.479315 4.284496 23 C 6.414964 7.602347 8.202047 7.777732 6.647824 24 C 6.527166 7.604941 7.972617 7.379529 6.293723 25 C 7.832804 8.820433 9.069040 8.415445 7.410134 26 C 8.945288 9.968624 10.312202 9.730749 8.717215 27 C 10.172045 11.131828 11.384874 10.759259 9.803847 28 C 10.416308 11.275073 11.357235 10.635647 9.762932 29 C 9.485149 10.280398 10.246932 9.451548 8.620875 30 C 8.160470 9.013467 9.047370 8.270070 7.369423 31 C 11.776169 12.586600 12.607942 11.866743 11.047558 32 H 5.000556 5.241989 5.486655 5.394424 5.087132 33 H 4.300744 5.449096 6.348520 6.246863 5.236272 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272327 8.465928 9.144890 8.791923 7.676537 38 H 8.983524 10.075276 10.557477 10.066532 9.009342 39 H 11.048856 12.032368 12.346597 11.765131 10.798659 40 H 9.907338 10.605313 10.431486 9.569855 8.831234 41 H 7.503739 8.288954 8.208088 7.354534 6.493001 42 H 4.066164 5.018160 5.097511 4.181088 2.926763 43 H 4.459000 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842527 10.005954 11.351722 33 H 4.647220 5.271737 6.603644 7.213391 8.658370 34 H 3.873503 4.588177 6.223189 6.566494 7.935155 35 H 6.005747 7.061175 9.142895 8.881035 9.915773 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841466 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057062 4.651580 3.403776 40 H 6.954593 6.192070 5.917893 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770798 3.486516 5.206126 5.385001 6.700216 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487298 13.738767 13.958790 12.959230 11.629349 33 H 9.507353 10.859049 11.417978 10.729579 9.360933 34 H 8.931239 10.212906 10.598087 9.781297 8.437585 35 H 11.153739 12.180372 12.100509 10.974753 9.830278 36 H 6.252469 7.325329 7.314264 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300315 9.451346 9.560344 8.541177 7.253259 43 H 7.709368 8.960086 9.317247 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836681 4.164461 0.000000 34 H 11.984368 5.223681 3.852400 0.000000 35 H 13.307586 6.126668 7.329446 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598442 10.681451 7.212193 6.970558 10.069935 38 H 4.576430 12.486847 9.236167 8.839387 11.426744 39 H 2.672284 14.623233 11.575200 11.020764 13.142552 40 H 2.674149 13.303323 11.360262 10.304009 11.101888 41 H 4.593631 10.882835 8.935051 7.895923 8.978547 42 H 10.884175 4.586839 3.829285 4.541557 6.136277 43 H 10.692101 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210971 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333954 4.960909 4.306049 0.000000 41 H 4.114995 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473792 10.384891 8.879232 43 H 3.314898 6.033935 7.672069 9.782434 9.039677 41 42 43 41 H 0.000000 42 H 6.513147 0.000000 43 H 6.669726 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470873707 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3225 1108. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0070 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 0.000000181 0.000000071 0.000000214 2 9 -0.000001524 -0.000000428 0.000000707 3 9 -0.000000536 -0.000000209 -0.000000455 4 8 -0.000000517 -0.000000201 -0.000000030 5 1 -0.000000593 -0.000000149 0.000000272 6 7 -0.000001511 -0.000000546 -0.000000735 7 7 -0.000001213 -0.000000454 -0.000000831 8 7 -0.000000970 -0.000000379 -0.000000712 9 7 0.000000530 0.000000148 0.000000046 10 7 0.000002577 0.000000825 0.000000489 11 6 -0.000001547 -0.000000480 -0.000000819 12 6 -0.000001129 -0.000000371 -0.000000571 13 6 -0.000000616 -0.000000240 -0.000000592 14 6 -0.000000546 -0.000000091 -0.000000208 15 6 -0.000000717 -0.000000339 0.000000069 16 6 -0.000001050 -0.000000272 0.000000263 17 6 -0.000001293 -0.000000345 0.000000446 18 6 -0.000001259 -0.000000448 0.000000286 19 6 -0.000001005 -0.000000240 0.000000044 20 6 -0.000000771 -0.000000223 -0.000000118 21 6 -0.000000128 -0.000000081 -0.000000139 22 6 0.000000194 0.000000107 0.000000050 23 6 0.000000624 0.000000226 0.000000273 24 6 0.000000731 0.000000256 0.000000246 25 6 0.000001192 0.000000384 0.000000263 26 6 0.000001459 0.000000486 0.000000373 27 6 0.000001817 0.000000618 0.000000468 28 6 0.000001904 0.000000599 0.000000350 29 6 0.000001590 0.000000519 0.000000273 30 6 0.000001252 0.000000368 0.000000180 31 6 0.000002236 0.000000757 0.000000501 32 1 -0.000001791 -0.000000625 -0.000000935 33 1 -0.000001008 -0.000000348 -0.000000519 34 1 -0.000001072 -0.000000313 0.000000396 35 1 -0.000001450 -0.000000409 0.000000478 36 1 -0.000000065 -0.000000037 -0.000000227 37 1 0.000000807 0.000000279 0.000000425 38 1 0.000001403 0.000000446 0.000000450 39 1 0.000002027 0.000000665 0.000000580 40 1 0.000001670 0.000000535 0.000000200 41 1 0.000001025 0.000000332 0.000000087 42 1 -0.000000506 -0.000000212 -0.000000790 43 1 -0.000000400 -0.000000182 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 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 23 24 25 93 DE= -5.46D-12 DEPred=-5.00D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00257 0.00341 0.00518 0.00674 Eigenvalues --- 0.01147 0.01495 0.01553 0.01706 0.01798 Eigenvalues --- 0.01815 0.01847 0.01944 0.02070 0.02077 Eigenvalues --- 0.02095 0.02133 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02287 Eigenvalues --- 0.02396 0.02432 0.02487 0.02504 0.02526 Eigenvalues --- 0.02544 0.03950 0.04792 0.05034 0.05506 Eigenvalues --- 0.05926 0.06357 0.06680 0.07107 0.07390 Eigenvalues --- 0.07738 0.08493 0.09338 0.11244 0.12730 Eigenvalues --- 0.14953 0.15632 0.15814 0.15929 0.15970 Eigenvalues --- 0.15996 0.16006 0.16011 0.16059 0.16088 Eigenvalues --- 0.16233 0.16313 0.18941 0.21439 0.22066 Eigenvalues --- 0.22711 0.23008 0.23183 0.23629 0.23833 Eigenvalues --- 0.23863 0.24132 0.24243 0.24718 0.25016 Eigenvalues --- 0.25150 0.25287 0.25844 0.26257 0.26430 Eigenvalues --- 0.27695 0.28626 0.32044 0.33622 0.34301 Eigenvalues --- 0.34507 0.34729 0.34990 0.35241 0.35350 Eigenvalues --- 0.35367 0.35381 0.35451 0.35551 0.35844 Eigenvalues --- 0.35903 0.36042 0.36523 0.36734 0.40177 Eigenvalues --- 0.40870 0.40935 0.41323 0.42092 0.42582 Eigenvalues --- 0.43300 0.44165 0.44761 0.45709 0.45938 Eigenvalues --- 0.46686 0.46825 0.47048 0.47869 0.48777 Eigenvalues --- 0.49819 0.50777 0.51861 0.52446 0.52634 Eigenvalues --- 0.53797 0.53968 0.54511 0.55796 0.57411 Eigenvalues --- 0.60028 0.66361 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.29641221D-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: 0.41671 0.58329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 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2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 0.00000 1.88521 A20 1.91455 0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 0.00000 -0.00000 1.95703 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 -0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 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2.10977 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 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-3.12764 0.00000 -0.00000 0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 -0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00001 -0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00001 -0.00000 0.00001 -1.94695 D48 1.20173 0.00000 0.00000 -0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00001 -0.00000 0.00001 2.23851 D50 -0.89599 0.00000 0.00000 -0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 -0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 -0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D79 -3.09285 0.00000 0.00003 0.00000 0.00003 -3.09281 D80 0.04956 0.00000 0.00003 0.00000 0.00003 0.04959 D81 0.05903 0.00000 0.00003 0.00000 0.00003 0.05906 D82 -3.08176 0.00000 0.00003 0.00000 0.00003 -3.08173 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-6.700565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357230 7.722664 2 9 0 -0.350045 7.417864 1.469962 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729980 5.925614 5.047767 5 1 0 1.785357 5.732433 4.980160 6 7 0 5.158024 6.088385 1.631719 7 7 0 4.905986 8.150184 2.525439 8 7 0 4.745917 7.199250 3.470938 9 7 0 1.882800 7.727775 8.746260 10 7 0 -0.105427 9.146815 15.942429 11 6 0 5.151555 7.433776 1.444389 12 6 0 4.894512 5.980119 2.920733 13 6 0 4.414277 7.548987 4.828292 14 6 0 2.914476 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193766 7.391094 3.236248 17 6 0 0.433760 8.105512 2.322832 18 6 0 0.417045 9.501047 2.306716 19 6 0 1.256522 10.198844 3.160281 20 6 0 2.045255 9.486306 4.024099 21 6 0 2.562808 7.842213 6.470923 22 6 0 2.206205 7.121749 7.593397 23 6 0 1.769295 5.504718 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069898 6.427781 12.128671 27 6 0 0.715907 6.893175 13.384874 28 6 0 0.558402 8.268917 13.596048 29 6 0 0.758865 9.171522 12.542647 30 6 0 1.112104 8.695780 11.291336 31 6 0 0.192361 8.753057 14.890462 32 1 0 5.339378 7.900536 0.486725 33 1 0 4.803774 5.067515 3.491698 34 1 0 1.168457 6.308347 3.198755 35 1 0 -0.298945 9.996192 1.650159 36 1 0 2.576845 8.920260 6.596040 37 1 0 1.618849 4.621667 9.947168 38 1 0 1.191325 5.359521 11.987067 39 1 0 0.562203 6.197524 14.202298 40 1 0 0.636541 10.236022 12.709960 41 1 0 1.268560 9.385520 10.469690 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998987 6.932065 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810321 5.668554 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612639 4.005728 4.648602 8 N 5.286659 5.479099 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740392 4.200518 4.263143 10 N 9.340413 14.577428 11.584342 11.709369 11.636340 11 C 7.241328 5.501683 4.854453 4.595968 5.169868 12 C 5.541084 5.628253 4.973925 3.035201 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642180 4.177209 2.860999 2.989368 23 C 1.680854 8.372427 6.592654 4.419034 4.366339 24 C 2.560235 8.511632 6.059290 4.890798 4.877585 25 C 3.989375 9.734759 7.067201 6.350158 6.313074 26 C 4.673061 10.798361 8.420160 7.290216 7.217798 27 C 6.051785 11.974000 9.437426 8.631339 8.551623 28 C 6.758063 12.189813 9.294715 9.125783 9.064915 29 C 6.313454 11.265405 8.093183 8.402050 8.370916 30 C 5.006614 10.011510 6.888798 7.019508 7.004686 31 C 8.181812 13.497658 10.540512 10.550478 10.482170 32 H 8.287282 5.793899 5.429629 5.613589 6.125577 33 H 4.976087 6.014433 5.567994 2.730990 3.430521 34 H 4.736636 2.554526 4.532851 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141022 7.660587 5.190281 5.092415 38 H 4.382215 10.826916 8.803288 7.130344 7.041923 39 H 6.736181 12.823175 10.462831 9.411622 9.314518 40 H 7.149969 11.629829 8.228999 9.037218 9.019529 41 H 4.964070 9.353430 5.950254 6.595752 6.614156 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639428 12.053815 16 C 4.470672 3.855133 3.565061 5.563124 12.892536 17 C 5.183157 4.477036 4.553477 6.595667 13.669984 18 C 5.880371 4.692895 5.039128 6.838176 13.650316 19 C 5.869761 4.233039 4.611936 6.140159 12.897479 20 C 5.192175 3.494995 3.581926 5.041589 12.115580 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440964 7.955046 6.795866 2.303915 7.769463 24 C 8.857026 8.010925 6.990613 1.335865 6.853910 25 C 10.280148 9.321200 8.355432 2.435643 5.383634 26 C 11.270048 10.483526 9.437405 3.713691 4.829004 27 C 12.590343 11.707440 10.706110 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752303 2.829915 4.828921 31 C 14.406684 13.246717 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291927 4.220764 3.696757 5.770604 13.117961 35 H 6.711915 5.591526 6.048864 7.762755 14.318794 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639636 3.340623 7.706701 38 H 11.113018 10.540822 9.409792 4.073033 5.627615 39 H 13.384802 12.610724 11.561531 5.818419 3.488854 40 H 12.663891 11.238476 10.557864 4.853389 3.490808 41 H 10.203370 8.824287 8.115067 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978111 43 H 3.976958 3.229451 2.076829 4.559107 11.819200 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845667 4.977258 4.736197 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803974 7.155889 5.615624 4.720324 5.829870 24 C 9.012550 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156747 7.027550 26 C 11.481544 9.980692 8.107867 7.287178 8.231478 27 C 12.749212 11.304542 9.344684 8.548200 9.429071 28 C 13.017578 11.747459 9.605187 8.834267 9.585648 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155753 10.978234 10.229298 10.940146 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495494 3.750803 3.837958 2.795647 2.181871 35 H 6.026298 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870588 6.525834 5.665650 6.792308 38 H 11.451377 9.813112 8.150414 7.331462 8.366459 39 H 13.614504 12.086765 10.224329 9.433990 10.358334 40 H 12.455964 11.492258 9.143967 8.431332 8.956367 41 H 10.017136 9.040522 6.715188 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202056 7.777737 6.647827 24 C 6.527174 7.604952 7.972626 7.379535 6.293727 25 C 7.832815 8.820446 9.069052 8.415454 7.410139 26 C 8.945307 9.968648 10.312225 9.730764 8.717223 27 C 10.172064 11.131852 11.384898 10.759275 9.803856 28 C 10.416320 11.275089 11.357250 10.635658 9.762939 29 C 9.485153 10.280403 10.246937 9.451552 8.620878 30 C 8.160473 9.013469 9.047373 8.270073 7.369425 31 C 11.776182 12.586616 12.607959 11.866755 11.047566 32 H 5.000551 5.241984 5.486654 5.394427 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272336 8.465938 9.144899 8.791929 7.676541 38 H 8.983548 10.075307 10.557506 10.066551 9.009351 39 H 11.048879 12.032399 12.346627 11.765151 10.798669 40 H 9.907338 10.605311 10.431484 9.569855 8.831236 41 H 7.503733 8.288945 8.208079 7.354529 6.493000 42 H 4.066163 5.018159 5.097510 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005951 11.351719 33 H 4.647220 5.271734 6.603636 7.213385 8.658362 34 H 3.873505 4.588183 6.223197 6.566503 7.935165 35 H 6.005749 7.061181 9.142905 8.881046 9.915787 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486510 5.206116 5.384992 6.700205 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487288 13.738759 13.958788 12.959234 11.629353 33 H 9.507337 10.859034 11.417970 10.729578 9.360934 34 H 8.931258 10.212925 10.598099 9.781301 8.437587 35 H 11.153766 12.180401 12.100528 10.974759 9.830280 36 H 6.252467 7.325328 7.314265 6.223369 4.923581 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300299 9.451332 9.560339 8.541182 7.253264 43 H 7.709344 8.960064 9.317236 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836673 4.164461 0.000000 34 H 11.984380 5.223673 3.852403 0.000000 35 H 13.307606 6.126667 7.329452 4.260472 0.000000 36 H 8.631984 6.781973 5.425845 4.510786 5.821472 37 H 6.598440 10.681446 7.212185 6.970568 10.069945 38 H 4.576431 12.486832 9.236144 8.839413 11.426779 39 H 2.672284 14.623220 11.575180 11.020788 13.142589 40 H 2.674148 13.303332 11.360266 10.304008 11.101885 41 H 4.593631 10.882845 8.935058 7.895917 8.978536 42 H 10.884171 4.586840 3.829284 4.541555 6.136277 43 H 10.692090 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450569 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473768 10.384871 8.879244 43 H 3.314899 6.033925 7.672034 9.782405 9.039686 41 42 43 41 H 0.000000 42 H 6.513164 0.000000 43 H 6.669741 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469291845 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000031 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2864. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3104 470. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3341 2671. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 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 0.000000186 0.000000074 0.000000189 2 9 -0.000001532 -0.000000429 0.000000720 3 9 -0.000000528 -0.000000190 -0.000000436 4 8 -0.000000551 -0.000000168 -0.000000012 5 1 -0.000000582 -0.000000164 0.000000268 6 7 -0.000001508 -0.000000509 -0.000000730 7 7 -0.000001222 -0.000000457 -0.000000801 8 7 -0.000000973 -0.000000331 -0.000000694 9 7 0.000000518 0.000000178 0.000000065 10 7 0.000002564 0.000000831 0.000000499 11 6 -0.000001536 -0.000000539 -0.000000828 12 6 -0.000001153 -0.000000384 -0.000000611 13 6 -0.000000579 -0.000000227 -0.000000643 14 6 -0.000000499 -0.000000164 -0.000000200 15 6 -0.000000778 -0.000000251 -0.000000003 16 6 -0.000001030 -0.000000303 0.000000295 17 6 -0.000001273 -0.000000363 0.000000443 18 6 -0.000001253 -0.000000356 0.000000328 19 6 -0.000001010 -0.000000328 0.000000019 20 6 -0.000000790 -0.000000252 -0.000000142 21 6 -0.000000119 -0.000000042 -0.000000138 22 6 0.000000180 0.000000043 0.000000037 23 6 0.000000647 0.000000213 0.000000286 24 6 0.000000779 0.000000250 0.000000205 25 6 0.000001160 0.000000387 0.000000274 26 6 0.000001437 0.000000472 0.000000420 27 6 0.000001797 0.000000610 0.000000473 28 6 0.000001887 0.000000609 0.000000403 29 6 0.000001614 0.000000510 0.000000267 30 6 0.000001255 0.000000410 0.000000198 31 6 0.000002269 0.000000727 0.000000431 32 1 -0.000001798 -0.000000621 -0.000000918 33 1 -0.000001007 -0.000000356 -0.000000518 34 1 -0.000001066 -0.000000302 0.000000391 35 1 -0.000001430 -0.000000416 0.000000484 36 1 -0.000000063 -0.000000031 -0.000000232 37 1 0.000000796 0.000000275 0.000000413 38 1 0.000001381 0.000000459 0.000000466 39 1 0.000002019 0.000000668 0.000000565 40 1 0.000001681 0.000000536 0.000000197 41 1 0.000001036 0.000000327 0.000000095 42 1 -0.000000527 -0.000000218 -0.000000789 43 1 -0.000000403 -0.000000176 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000024 RMS 0.000000007 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 23 24 25 94 DE= 2.91D-11 DEPred=-6.70D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00267 0.00324 0.00516 0.00658 Eigenvalues --- 0.01143 0.01490 0.01552 0.01707 0.01797 Eigenvalues --- 0.01809 0.01846 0.01939 0.02070 0.02077 Eigenvalues --- 0.02096 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02290 Eigenvalues --- 0.02396 0.02432 0.02486 0.02505 0.02528 Eigenvalues --- 0.02544 0.03940 0.04787 0.05038 0.05505 Eigenvalues --- 0.05893 0.06349 0.06673 0.07123 0.07389 Eigenvalues --- 0.07731 0.08493 0.09319 0.11254 0.12741 Eigenvalues --- 0.14994 0.15607 0.15807 0.15930 0.15963 Eigenvalues --- 0.15996 0.16006 0.16010 0.16059 0.16088 Eigenvalues --- 0.16233 0.16292 0.18893 0.21421 0.22067 Eigenvalues --- 0.22706 0.23014 0.23199 0.23613 0.23812 Eigenvalues --- 0.23854 0.24134 0.24227 0.24702 0.25015 Eigenvalues --- 0.25143 0.25288 0.25843 0.26260 0.26434 Eigenvalues --- 0.27699 0.28633 0.32049 0.33675 0.34279 Eigenvalues --- 0.34517 0.34692 0.34991 0.35238 0.35350 Eigenvalues --- 0.35367 0.35381 0.35451 0.35550 0.35840 Eigenvalues --- 0.35901 0.36048 0.36412 0.36722 0.40139 Eigenvalues --- 0.40827 0.40947 0.41334 0.42095 0.42584 Eigenvalues --- 0.43299 0.44156 0.44760 0.45710 0.45910 Eigenvalues --- 0.46689 0.46822 0.47048 0.47877 0.48740 Eigenvalues --- 0.49826 0.50773 0.51850 0.52444 0.52600 Eigenvalues --- 0.53753 0.53982 0.54518 0.55790 0.57419 Eigenvalues --- 0.60032 0.66444 1.26663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.79478870D-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= 7.34107493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 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0.10055 -0.00000 0.00000 -0.00000 -0.00000 0.10055 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94695 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00003 -0.00003 -3.09284 D80 0.04959 -0.00000 0.00000 -0.00003 -0.00003 0.04956 D81 0.05906 -0.00000 0.00000 -0.00003 -0.00003 0.05903 D82 -3.08173 -0.00000 0.00000 -0.00003 -0.00003 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.415699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357229 7.722667 2 9 0 -0.350055 7.417850 1.469978 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729993 5.925612 5.047770 5 1 0 1.785371 5.732428 4.980163 6 7 0 5.158023 6.088395 1.631711 7 7 0 4.905983 8.150193 2.525434 8 7 0 4.745919 7.199257 3.470932 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105439 9.146820 15.942423 11 6 0 5.151550 7.433787 1.444382 12 6 0 4.894515 5.980127 2.920725 13 6 0 4.414282 7.548992 4.828288 14 6 0 2.914484 7.317069 5.135128 15 6 0 2.014347 8.094509 4.123225 16 6 0 1.193764 7.391086 3.236257 17 6 0 0.433752 8.105501 2.322843 18 6 0 0.417033 9.501035 2.306726 19 6 0 1.256512 10.198836 3.160287 20 6 0 2.045251 9.486301 4.024102 21 6 0 2.562817 7.842212 6.470924 22 6 0 2.206214 7.121748 7.593399 23 6 0 1.769303 5.504716 9.340529 24 6 0 1.643072 6.851369 9.725534 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069864 6.427780 12.128663 27 6 0 0.715870 6.893175 13.384864 28 6 0 0.558396 8.268919 13.596044 29 6 0 0.758894 9.171526 12.542651 30 6 0 1.112136 8.695783 11.291341 31 6 0 0.192351 8.753061 14.890457 32 1 0 5.339369 7.900548 0.486719 33 1 0 4.803781 5.067522 3.491690 34 1 0 1.168458 6.308339 3.198765 35 1 0 -0.298962 9.996177 1.650172 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618860 4.621666 9.947170 38 1 0 1.191263 5.359517 11.987054 39 1 0 0.562138 6.197523 14.202282 40 1 0 0.636595 10.236028 12.709969 41 1 0 1.268619 9.385523 10.469701 42 1 0 4.668213 8.597178 4.970395 43 1 0 4.998997 6.932072 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060330 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668556 5.611089 4.194196 4.765882 7 N 6.490826 5.410753 3.612635 4.005729 4.648602 8 N 5.286664 5.479101 3.704634 2.858766 3.632383 9 N 2.601584 7.617480 4.740392 4.200518 4.263143 10 N 9.340414 14.577408 11.584340 11.709369 11.636338 11 C 7.241332 5.501688 4.854449 4.595969 5.169868 12 C 5.541090 5.628253 4.973921 3.035201 3.737569 13 C 4.252237 5.830467 2.983234 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478378 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064262 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642174 4.177210 2.860999 2.989368 23 C 1.680854 8.372415 6.592655 4.419034 4.366337 24 C 2.560235 8.511620 6.059291 4.890798 4.877584 25 C 3.989376 9.734744 7.067201 6.350158 6.313072 26 C 4.673062 10.798332 8.420162 7.290216 7.217791 27 C 6.051786 11.973971 9.437427 8.631339 8.551617 28 C 6.758064 12.189795 9.294713 9.125784 9.064914 29 C 6.313454 11.265400 8.093180 8.402050 8.370918 30 C 5.006615 10.011508 6.888796 7.019508 7.004690 31 C 8.181813 13.497639 10.540511 10.550478 10.482168 32 H 8.287286 5.793906 5.429624 5.613591 6.125577 33 H 4.976093 6.014431 5.567990 2.730988 3.430518 34 H 4.736631 2.554526 4.532852 2.450242 1.971201 35 H 8.040086 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141009 7.660588 5.190281 5.092413 38 H 4.382216 10.826878 8.803292 7.130345 7.041913 39 H 6.736182 12.823138 10.462833 9.411622 9.314509 40 H 7.149969 11.629833 8.228994 9.037218 9.019534 41 H 4.964070 9.353441 5.950249 6.595752 6.614164 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896826 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551671 14.356991 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303569 13 C 3.592297 2.430298 1.440386 4.668066 12.103922 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304178 2.947617 4.639424 12.053808 16 C 4.470673 3.855137 3.565063 5.563117 12.892524 17 C 5.183157 4.477040 4.553479 6.595659 13.669967 18 C 5.880369 4.692897 5.039128 6.838168 13.650299 19 C 5.869758 4.233039 4.611934 6.140154 12.897467 20 C 5.192172 3.494994 3.581924 5.041586 12.115572 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842606 1.341995 8.896677 23 C 8.440970 7.955050 6.795871 2.303915 7.769464 24 C 8.857031 8.010929 6.990617 1.335865 6.853910 25 C 10.280153 9.321203 8.355436 2.435642 5.383634 26 C 11.270059 10.483536 9.437418 3.713692 4.829004 27 C 12.590354 11.707449 10.706121 4.855403 3.506361 28 C 13.002174 11.894285 11.008970 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828921 31 C 14.406689 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574157 13.991492 34 H 4.291930 4.220769 3.696760 5.770597 13.117949 35 H 6.711914 5.591529 6.048864 7.762746 14.318774 36 H 6.271082 4.752652 4.175285 2.554831 9.726297 37 H 9.155535 8.850867 7.639641 3.340623 7.706704 38 H 11.113036 10.540838 9.409811 4.073035 5.627614 39 H 13.384817 12.610737 11.561546 5.818419 3.488854 40 H 12.663885 11.238467 10.557856 4.853387 3.490808 41 H 10.203362 8.824276 8.115057 2.468929 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978115 43 H 3.976958 3.229450 2.076829 4.559113 11.819209 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344733 3.973150 3.596002 2.563604 1.398168 17 C 4.845669 4.977257 4.736198 3.832049 2.395783 18 C 5.237634 5.729017 5.113389 4.359682 2.798106 19 C 5.075544 5.575838 4.446955 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803979 7.155896 5.615630 4.720324 5.829866 24 C 9.012553 7.591863 5.670036 4.785937 5.750575 25 C 10.377628 9.017455 6.990919 6.156748 7.027545 26 C 11.481553 9.980705 8.107881 7.287180 8.231469 27 C 12.749221 11.304554 9.344696 8.548201 9.429062 28 C 13.017581 11.747465 9.605192 8.834267 9.585642 29 C 12.061789 10.948509 8.689412 7.934543 8.580377 30 C 10.717840 9.578538 7.347813 6.561118 7.249649 31 C 14.392049 13.155759 10.978239 10.229297 10.940140 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164424 34 H 4.495500 3.750804 3.837960 2.795647 2.181871 35 H 6.026299 6.686940 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627322 7.870594 6.525839 5.665650 6.792304 38 H 11.451392 9.813131 8.150434 7.331465 8.366448 39 H 13.614516 12.086781 10.224346 9.433991 10.358323 40 H 12.455956 11.492253 9.143959 8.431329 8.956366 41 H 10.017126 9.040514 6.715176 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969570 4.268540 2.992966 22 C 4.481326 5.646959 6.067214 5.479315 4.284496 23 C 6.414965 7.602347 8.202047 7.777732 6.647824 24 C 6.527166 7.604941 7.972617 7.379528 6.293723 25 C 7.832805 8.820434 9.069040 8.415445 7.410134 26 C 8.945289 9.968625 10.312203 9.730749 8.717215 27 C 10.172046 11.131829 11.384875 10.759260 9.803848 28 C 10.416309 11.275074 11.357236 10.635647 9.762932 29 C 9.485149 10.280399 10.246932 9.451548 8.620875 30 C 8.160471 9.013467 9.047370 8.270070 7.369423 31 C 11.776170 12.586601 12.607943 11.866743 11.047559 32 H 5.000555 5.241988 5.486655 5.394425 5.087132 33 H 4.300746 5.449098 6.348522 6.246865 5.236273 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272328 8.465928 9.144890 8.791923 7.676537 38 H 8.983525 10.075277 10.557478 10.066533 9.009342 39 H 11.048857 12.032370 12.346598 11.765132 10.798659 40 H 9.907339 10.605313 10.431486 9.569855 8.831234 41 H 7.503739 8.288954 8.208088 7.354534 6.493001 42 H 4.066164 5.018161 5.097511 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842527 10.005954 11.351721 33 H 4.647220 5.271737 6.603644 7.213391 8.658369 34 H 3.873503 4.588178 6.223189 6.566495 7.935156 35 H 6.005747 7.061175 9.142895 8.881035 9.915773 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403776 40 H 6.954593 6.192070 5.917893 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088108 5.900057 7.096281 43 H 2.770798 3.486516 5.206125 5.385001 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487297 13.738766 13.958790 12.959230 11.629349 33 H 9.507352 10.859048 11.417978 10.729578 9.360933 34 H 8.931241 10.212907 10.598088 9.781298 8.437585 35 H 11.153740 12.180373 12.100510 10.974753 9.830278 36 H 6.252469 7.325328 7.314264 6.223366 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300313 9.451345 9.560344 8.541177 7.253259 43 H 7.709366 8.960084 9.317246 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836680 4.164461 0.000000 34 H 11.984369 5.223680 3.852402 0.000000 35 H 13.307587 6.126668 7.329448 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598442 10.681451 7.212193 6.970559 10.069935 38 H 4.576430 12.486846 9.236165 8.839389 11.426745 39 H 2.672284 14.623231 11.575198 11.020766 13.142554 40 H 2.674149 13.303323 11.360262 10.304010 11.101887 41 H 4.593631 10.882835 8.935052 7.895923 8.978546 42 H 10.884175 4.586840 3.829284 4.541557 6.136278 43 H 10.692100 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061978 8.473790 10.384889 8.879233 43 H 3.314898 6.033934 7.672066 9.782431 9.039677 41 42 43 41 H 0.000000 42 H 6.513148 0.000000 43 H 6.669727 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470703337 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1944 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 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 0.000000185 0.000000070 0.000000193 2 9 -0.000001524 -0.000000426 0.000000713 3 9 -0.000000544 -0.000000208 -0.000000455 4 8 -0.000000534 -0.000000192 -0.000000028 5 1 -0.000000583 -0.000000153 0.000000272 6 7 -0.000001511 -0.000000539 -0.000000710 7 7 -0.000001215 -0.000000435 -0.000000831 8 7 -0.000000971 -0.000000373 -0.000000713 9 7 0.000000523 0.000000151 0.000000056 10 7 0.000002571 0.000000830 0.000000498 11 6 -0.000001545 -0.000000492 -0.000000822 12 6 -0.000001139 -0.000000397 -0.000000592 13 6 -0.000000606 -0.000000232 -0.000000603 14 6 -0.000000525 -0.000000129 -0.000000188 15 6 -0.000000739 -0.000000287 0.000000039 16 6 -0.000001048 -0.000000286 0.000000269 17 6 -0.000001290 -0.000000362 0.000000444 18 6 -0.000001258 -0.000000417 0.000000302 19 6 -0.000000998 -0.000000270 0.000000043 20 6 -0.000000768 -0.000000232 -0.000000124 21 6 -0.000000124 -0.000000067 -0.000000142 22 6 0.000000190 0.000000093 0.000000036 23 6 0.000000630 0.000000227 0.000000289 24 6 0.000000755 0.000000257 0.000000237 25 6 0.000001177 0.000000380 0.000000268 26 6 0.000001454 0.000000481 0.000000386 27 6 0.000001815 0.000000606 0.000000465 28 6 0.000001898 0.000000610 0.000000367 29 6 0.000001598 0.000000519 0.000000265 30 6 0.000001250 0.000000382 0.000000190 31 6 0.000002247 0.000000747 0.000000478 32 1 -0.000001794 -0.000000623 -0.000000929 33 1 -0.000001007 -0.000000344 -0.000000523 34 1 -0.000001069 -0.000000312 0.000000394 35 1 -0.000001444 -0.000000409 0.000000477 36 1 -0.000000065 -0.000000037 -0.000000230 37 1 0.000000802 0.000000278 0.000000419 38 1 0.000001397 0.000000455 0.000000458 39 1 0.000002025 0.000000664 0.000000578 40 1 0.000001672 0.000000534 0.000000198 41 1 0.000001028 0.000000330 0.000000088 42 1 -0.000000514 -0.000000213 -0.000000792 43 1 -0.000000403 -0.000000179 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000791 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 0.000000013 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 23 24 25 95 DE= -5.00D-11 DEPred=-1.42D-12 R= 3.53D+01 Trust test= 3.53D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00261 0.00336 0.00517 0.00671 Eigenvalues --- 0.01147 0.01495 0.01553 0.01707 0.01798 Eigenvalues --- 0.01815 0.01847 0.01944 0.02071 0.02077 Eigenvalues --- 0.02095 0.02133 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02219 0.02290 Eigenvalues --- 0.02396 0.02432 0.02487 0.02504 0.02529 Eigenvalues --- 0.02545 0.03951 0.04791 0.05036 0.05505 Eigenvalues --- 0.05918 0.06355 0.06677 0.07108 0.07390 Eigenvalues --- 0.07735 0.08493 0.09334 0.11241 0.12731 Eigenvalues --- 0.14953 0.15627 0.15813 0.15930 0.15969 Eigenvalues --- 0.15996 0.16006 0.16011 0.16060 0.16088 Eigenvalues --- 0.16234 0.16311 0.18935 0.21440 0.22067 Eigenvalues --- 0.22710 0.23010 0.23187 0.23624 0.23829 Eigenvalues --- 0.23862 0.24137 0.24240 0.24712 0.25017 Eigenvalues --- 0.25148 0.25291 0.25844 0.26261 0.26450 Eigenvalues --- 0.27700 0.28632 0.32046 0.33625 0.34296 Eigenvalues --- 0.34506 0.34720 0.34990 0.35240 0.35351 Eigenvalues --- 0.35367 0.35381 0.35451 0.35551 0.35844 Eigenvalues --- 0.35903 0.36043 0.36505 0.36728 0.40170 Eigenvalues --- 0.40856 0.40937 0.41327 0.42094 0.42585 Eigenvalues --- 0.43304 0.44155 0.44763 0.45712 0.45935 Eigenvalues --- 0.46687 0.46828 0.47054 0.47881 0.48766 Eigenvalues --- 0.49831 0.50771 0.51864 0.52451 0.52622 Eigenvalues --- 0.53794 0.53982 0.54512 0.55794 0.57412 Eigenvalues --- 0.60029 0.66356 1.26665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.23869577D-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= 6.72119846D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004237 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 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0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 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D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04956 0.00000 0.00000 0.00006 0.00006 0.04962 D81 0.05903 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08175 0.00000 0.00000 0.00006 0.00006 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.552002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200600 5.357232 7.722661 2 9 0 -0.350031 7.417879 1.469940 3 9 0 2.952525 10.149522 4.814067 4 8 0 2.729964 5.925616 5.047765 5 1 0 1.785340 5.732440 4.980156 6 7 0 5.158027 6.088373 1.631731 7 7 0 4.905990 8.150174 2.525446 8 7 0 4.745914 7.199242 3.470946 9 7 0 1.882791 7.727777 8.746259 10 7 0 -0.105410 9.146808 15.942438 11 6 0 5.151562 7.433765 1.444398 12 6 0 4.894509 5.980110 2.920743 13 6 0 4.414269 7.548982 4.828298 14 6 0 2.914465 7.317072 5.135126 15 6 0 2.014345 8.094519 4.123215 16 6 0 1.193768 7.391103 3.236236 17 6 0 0.433770 8.105524 2.322816 18 6 0 0.417059 9.501058 2.306701 19 6 0 1.256533 10.198853 3.160273 20 6 0 2.045257 9.486311 4.024095 21 6 0 2.562796 7.842215 6.470921 22 6 0 2.206192 7.121752 7.593395 23 6 0 1.769285 5.504719 9.340525 24 6 0 1.643061 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069936 6.427782 12.128681 27 6 0 0.715950 6.893174 13.384885 28 6 0 0.558410 8.268913 13.596053 29 6 0 0.758835 9.171517 12.542644 30 6 0 1.112071 8.695778 11.291331 31 6 0 0.192374 8.753051 14.890469 32 1 0 5.339391 7.900522 0.486735 33 1 0 4.803765 5.067507 3.491710 34 1 0 1.168456 6.308356 3.198742 35 1 0 -0.298925 9.996206 1.650139 36 1 0 2.576833 8.920262 6.596039 37 1 0 1.618837 4.621669 9.947166 38 1 0 1.191392 5.359524 11.987082 39 1 0 0.562276 6.197524 14.202316 40 1 0 0.636485 10.236015 12.709952 41 1 0 1.268497 9.385516 10.469678 42 1 0 4.668207 8.597167 4.970406 43 1 0 4.998973 6.932058 5.514911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060348 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571709 0.966541 0.000000 6 N 6.810314 5.668551 5.611099 4.194195 4.765885 7 N 6.490817 5.410740 3.612645 4.005726 4.648602 8 N 5.286653 5.479095 3.704642 2.858765 3.632385 9 N 2.601584 7.617503 4.740392 4.200517 4.263144 10 N 9.340412 14.577456 11.584344 11.709369 11.636342 11 C 7.241322 5.501676 4.854459 4.595966 5.169869 12 C 5.541077 5.628251 4.973930 3.035201 3.737573 13 C 4.252227 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523135 16 C 5.027758 2.346025 3.632032 2.790912 2.478382 17 C 6.311349 1.347070 4.090036 4.177302 3.810476 18 C 7.048754 2.372390 3.624360 5.064262 4.818925 19 C 6.719222 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697772 22 C 1.769257 6.642189 4.177209 2.860998 2.989368 23 C 1.680854 8.372443 6.592653 4.419033 4.366341 24 C 2.560235 8.511649 6.059290 4.890798 4.877587 25 C 3.989375 9.734780 7.067201 6.350157 6.313076 26 C 4.673060 10.798396 8.420158 7.290215 7.217805 27 C 6.051784 11.974037 9.437425 8.631338 8.551630 28 C 6.758062 12.189838 9.294716 9.125783 9.064918 29 C 6.313453 11.265417 8.093187 8.402050 8.370914 30 C 5.006614 10.011518 6.888802 7.019508 7.004683 31 C 8.181811 13.497685 10.540514 10.550478 10.482173 32 H 8.287277 5.793890 5.429635 5.613587 6.125577 33 H 4.976079 6.014434 5.567998 2.730991 3.430524 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091025 2.197191 3.374686 3.660566 37 H 2.414109 9.141039 7.660587 5.190280 5.092418 38 H 4.382213 10.826961 8.803284 7.130342 7.041935 39 H 6.736180 12.823220 10.462829 9.411621 9.314527 40 H 7.149969 11.629832 8.229005 9.037218 9.019524 41 H 4.964070 9.353423 5.950260 6.595752 6.614148 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896810 6.723813 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929406 6.025425 0.000000 10 N 15.551660 14.356987 13.522813 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516553 12 C 1.320120 2.205804 1.345766 6.786857 14.303555 13 C 3.592297 2.430298 1.440386 4.668058 12.103910 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947617 4.639434 12.053825 16 C 4.470670 3.855127 3.565058 5.563134 12.892553 17 C 5.183156 4.477031 4.553475 6.595679 13.670007 18 C 5.880373 4.692893 5.039128 6.838187 13.650340 19 C 5.869765 4.233040 4.611937 6.140168 12.897497 20 C 5.192179 3.494997 3.581928 5.041594 12.115590 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732210 5.833581 4.842601 1.341995 8.896677 23 C 8.440956 7.955040 6.795858 2.303915 7.769462 24 C 8.857020 8.010921 6.990606 1.335865 6.853909 25 C 10.280141 9.321196 8.355425 2.435643 5.383633 26 C 11.270033 10.483514 9.437391 3.713691 4.829004 27 C 12.590330 11.707430 10.706096 4.855403 3.506361 28 C 13.002163 11.894280 11.008959 5.056413 2.591694 29 C 12.161690 10.889733 10.103582 4.214285 3.508009 30 C 10.792414 9.567249 8.752306 2.829916 4.828921 31 C 14.406678 13.246714 12.391714 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574148 13.991473 34 H 4.291922 4.220756 3.696752 5.770613 13.117977 35 H 6.711916 5.591524 6.048863 7.762768 14.318824 36 H 6.271085 4.752655 4.175287 2.554831 9.726301 37 H 9.155520 8.850856 7.639628 3.340622 7.706698 38 H 11.112997 10.540803 9.409769 4.073032 5.627615 39 H 13.384784 12.610709 11.561512 5.818418 3.488854 40 H 12.663896 11.238486 10.557871 4.853390 3.490808 41 H 10.203378 8.824299 8.115078 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771943 11.978105 43 H 3.976957 3.229451 2.076829 4.559097 11.819186 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560154 1.561603 0.000000 16 C 4.344726 3.973150 3.596000 2.563604 1.398168 17 C 4.845663 4.977258 4.736196 3.832048 2.395783 18 C 5.237632 5.729021 5.113388 4.359681 2.798106 19 C 5.075549 5.575844 4.446956 3.866968 2.435109 20 C 4.529560 4.650706 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825154 5.510360 3.564252 2.565714 3.609049 23 C 8.803968 7.155881 5.615617 4.720323 5.829876 24 C 9.012545 7.591850 5.670024 4.785937 5.750586 25 C 10.377621 9.017441 6.990907 6.156747 7.027558 26 C 11.481532 9.980676 8.107851 7.287176 8.231489 27 C 12.749201 11.304526 9.344669 8.548198 9.429083 28 C 13.017574 11.747451 9.605179 8.834268 9.585657 29 C 12.061795 10.948509 8.689416 7.934547 8.580386 30 C 10.717847 9.578540 7.347819 6.561122 7.249655 31 C 14.392043 13.155745 10.978227 10.229298 10.940156 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845328 3.366127 4.164429 34 H 4.495487 3.750799 3.837956 2.795646 2.181870 35 H 6.026296 6.686944 6.189005 5.445068 3.883778 36 H 5.947966 5.246324 2.895079 2.195103 2.667040 37 H 9.627310 7.870579 6.525827 5.665649 6.792314 38 H 11.451358 9.813088 8.150389 7.331458 8.366472 39 H 13.614489 12.086745 10.224309 9.433987 10.358348 40 H 12.455972 11.492263 9.143975 8.431336 8.956370 41 H 10.017146 9.040530 6.715200 5.953581 6.519246 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541318 4.669996 4.969575 4.268543 2.992968 22 C 4.481338 5.646973 6.067226 5.479323 4.284501 23 C 6.414983 7.602370 8.202068 7.777746 6.647832 24 C 6.527186 7.604966 7.972640 7.379545 6.293733 25 C 7.832828 8.820464 9.069070 8.415466 7.410146 26 C 8.945328 9.968677 10.312253 9.730783 8.717234 27 C 10.172086 11.131882 11.384927 10.759296 9.803867 28 C 10.416335 11.275110 11.357272 10.635674 9.762948 29 C 9.485161 10.280413 10.246948 9.451562 8.620885 30 C 8.160478 9.013476 9.047380 8.270079 7.369430 31 C 11.776198 12.586639 12.607982 11.866772 11.047576 32 H 5.000546 5.241979 5.486652 5.394429 5.087137 33 H 4.300749 5.449103 6.348529 6.246872 5.236280 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272347 8.465952 9.144912 8.791937 7.676545 38 H 8.983575 10.075343 10.557541 10.066573 9.009363 39 H 11.048906 12.032435 12.346663 11.765175 10.798682 40 H 9.907340 10.605314 10.431488 9.569860 8.831241 41 H 7.503730 8.288940 8.208075 7.354527 6.493001 42 H 4.066160 5.018157 5.097509 4.181088 2.926764 43 H 4.458998 5.692765 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791940 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691875 4.221585 32 H 6.597224 7.805642 9.842517 10.005947 11.351715 33 H 4.647220 5.271729 6.603626 7.213376 8.658352 34 H 3.873508 4.588190 6.223209 6.566515 7.935179 35 H 6.005752 7.061189 9.142920 8.881063 9.915808 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202623 4.841461 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623393 3.405004 41 H 4.477393 3.778480 4.072636 2.667571 2.149537 42 H 2.693372 3.888243 6.088097 5.900046 7.096269 43 H 2.770794 3.486503 5.206103 5.384979 6.700192 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487278 13.738750 13.958786 12.959239 11.629358 33 H 9.507318 10.859016 11.417959 10.729575 9.360932 34 H 8.931281 10.212947 10.598114 9.781308 8.437592 35 H 11.153800 12.180437 12.100554 10.974772 9.830290 36 H 6.252465 7.325327 7.314266 6.223372 4.923585 37 H 2.884847 4.218158 5.266998 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560333 8.541186 7.253269 43 H 7.709318 8.960039 9.317222 8.507819 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836662 4.164461 0.000000 34 H 11.984396 5.223665 3.852403 0.000000 35 H 13.307635 6.126664 7.329454 4.260472 0.000000 36 H 8.631986 6.781975 5.425846 4.510787 5.821474 37 H 6.598436 10.681440 7.212174 6.970579 10.069961 38 H 4.576431 12.486815 9.236117 8.839441 11.426821 39 H 2.672284 14.623207 11.575157 11.020815 13.142632 40 H 2.674148 13.303342 11.360268 10.304010 11.101890 41 H 4.593631 10.882856 8.935064 7.895913 8.978531 42 H 10.884164 4.586841 3.829284 4.541552 6.136275 43 H 10.692077 5.131896 2.758260 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210972 0.000000 39 H 8.326295 4.658964 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805205 4.303146 4.959297 2.478228 42 H 2.668504 7.061967 8.473742 10.384850 8.879256 43 H 3.314898 6.033913 7.671996 9.782373 9.039693 41 42 43 41 H 0.000000 42 H 6.513180 0.000000 43 H 6.669755 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553871 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 2805.6467303877 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000060 0.000034 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2448 2226. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 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 0.000000201 0.000000069 0.000000164 2 9 -0.000001535 -0.000000427 0.000000726 3 9 -0.000000547 -0.000000201 -0.000000438 4 8 -0.000000565 -0.000000133 -0.000000014 5 1 -0.000000581 -0.000000172 0.000000267 6 7 -0.000001510 -0.000000484 -0.000000704 7 7 -0.000001205 -0.000000418 -0.000000815 8 7 -0.000000994 -0.000000331 -0.000000681 9 7 0.000000515 0.000000180 0.000000080 10 7 0.000002562 0.000000830 0.000000493 11 6 -0.000001544 -0.000000579 -0.000000833 12 6 -0.000001148 -0.000000414 -0.000000653 13 6 -0.000000583 -0.000000220 -0.000000640 14 6 -0.000000453 -0.000000250 -0.000000185 15 6 -0.000000806 -0.000000172 -0.000000025 16 6 -0.000001024 -0.000000331 0.000000306 17 6 -0.000001263 -0.000000367 0.000000440 18 6 -0.000001244 -0.000000312 0.000000361 19 6 -0.000001012 -0.000000384 0.000000004 20 6 -0.000000778 -0.000000248 -0.000000147 21 6 -0.000000113 0.000000005 -0.000000166 22 6 0.000000152 0.000000009 0.000000040 23 6 0.000000665 0.000000215 0.000000296 24 6 0.000000816 0.000000255 0.000000210 25 6 0.000001135 0.000000385 0.000000269 26 6 0.000001433 0.000000481 0.000000423 27 6 0.000001794 0.000000554 0.000000461 28 6 0.000001888 0.000000612 0.000000397 29 6 0.000001635 0.000000529 0.000000229 30 6 0.000001252 0.000000407 0.000000202 31 6 0.000002262 0.000000740 0.000000480 32 1 -0.000001802 -0.000000619 -0.000000907 33 1 -0.000001008 -0.000000351 -0.000000522 34 1 -0.000001066 -0.000000303 0.000000385 35 1 -0.000001421 -0.000000417 0.000000487 36 1 -0.000000058 -0.000000026 -0.000000230 37 1 0.000000785 0.000000269 0.000000396 38 1 0.000001360 0.000000475 0.000000491 39 1 0.000002014 0.000000668 0.000000572 40 1 0.000001683 0.000000541 0.000000201 41 1 0.000001040 0.000000327 0.000000104 42 1 -0.000000538 -0.000000215 -0.000000791 43 1 -0.000000398 -0.000000175 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000019 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 23 24 25 96 DE= 1.41D-11 DEPred=-5.55D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00270 0.00319 0.00515 0.00661 Eigenvalues --- 0.01144 0.01487 0.01552 0.01707 0.01796 Eigenvalues --- 0.01805 0.01846 0.01942 0.02071 0.02077 Eigenvalues --- 0.02097 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02190 0.02211 0.02219 0.02293 Eigenvalues --- 0.02398 0.02432 0.02486 0.02505 0.02535 Eigenvalues --- 0.02545 0.03938 0.04786 0.05040 0.05506 Eigenvalues --- 0.05895 0.06352 0.06672 0.07118 0.07389 Eigenvalues --- 0.07726 0.08493 0.09314 0.11233 0.12738 Eigenvalues --- 0.14980 0.15599 0.15805 0.15930 0.15963 Eigenvalues --- 0.15996 0.16006 0.16011 0.16061 0.16087 Eigenvalues --- 0.16236 0.16288 0.18883 0.21415 0.22067 Eigenvalues --- 0.22706 0.23014 0.23193 0.23613 0.23800 Eigenvalues --- 0.23855 0.24139 0.24224 0.24698 0.25016 Eigenvalues --- 0.25143 0.25293 0.25843 0.26266 0.26457 Eigenvalues --- 0.27704 0.28638 0.32041 0.33660 0.34273 Eigenvalues --- 0.34512 0.34678 0.34991 0.35238 0.35351 Eigenvalues --- 0.35367 0.35381 0.35451 0.35551 0.35839 Eigenvalues --- 0.35901 0.36040 0.36378 0.36722 0.40145 Eigenvalues --- 0.40838 0.40946 0.41336 0.42098 0.42587 Eigenvalues --- 0.43303 0.44137 0.44759 0.45712 0.45896 Eigenvalues --- 0.46689 0.46824 0.47053 0.47890 0.48736 Eigenvalues --- 0.49837 0.50748 0.51852 0.52444 0.52603 Eigenvalues --- 0.53745 0.53990 0.54518 0.55788 0.57419 Eigenvalues --- 0.60028 0.66426 1.26656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.59860317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76722280D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005090 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00001 0.00001 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78166 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09286 D80 0.04962 -0.00000 0.00000 -0.00007 -0.00007 0.04955 D81 0.05909 -0.00000 0.00000 -0.00007 -0.00007 0.05901 D82 -3.08170 -0.00000 0.00000 -0.00007 -0.00007 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-9.926282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357229 7.722669 2 9 0 -0.350058 7.417843 1.469983 3 9 0 2.952521 10.149519 4.814062 4 8 0 2.729998 5.925611 5.047771 5 1 0 1.785376 5.732425 4.980165 6 7 0 5.158021 6.088400 1.631707 7 7 0 4.905983 8.150197 2.525432 8 7 0 4.745919 7.199260 3.470930 9 7 0 1.882808 7.727773 8.746261 10 7 0 -0.105445 9.146822 15.942420 11 6 0 5.151548 7.433792 1.444380 12 6 0 4.894514 5.980131 2.920721 13 6 0 4.414284 7.548995 4.828286 14 6 0 2.914486 7.317069 5.135129 15 6 0 2.014347 8.094507 4.123226 16 6 0 1.193764 7.391082 3.236260 17 6 0 0.433750 8.105496 2.322847 18 6 0 0.417029 9.501030 2.306729 19 6 0 1.256509 10.198832 3.160287 20 6 0 2.045249 9.486299 4.024102 21 6 0 2.562820 7.842211 6.470925 22 6 0 2.206218 7.121747 7.593400 23 6 0 1.769308 5.504716 9.340530 24 6 0 1.643074 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069849 6.427779 12.128660 27 6 0 0.715854 6.893175 13.384860 28 6 0 0.558394 8.268921 13.596043 29 6 0 0.758907 9.171527 12.542654 30 6 0 1.112151 8.695784 11.291344 31 6 0 0.192347 8.753062 14.890455 32 1 0 5.339367 7.900554 0.486717 33 1 0 4.803779 5.067526 3.491685 34 1 0 1.168459 6.308335 3.198770 35 1 0 -0.298967 9.996171 1.650175 36 1 0 2.576854 8.920258 6.596042 37 1 0 1.618867 4.621665 9.947171 38 1 0 1.191237 5.359515 11.987048 39 1 0 0.562110 6.197522 14.202275 40 1 0 0.636619 10.236030 12.709974 41 1 0 1.268645 9.385525 10.469707 42 1 0 4.668213 8.597181 4.970393 43 1 0 4.999001 6.932075 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668554 5.611087 4.194197 4.765881 7 N 6.490828 5.410756 3.612635 4.005731 4.648604 8 N 5.286666 5.479101 3.704633 2.858766 3.632383 9 N 2.601584 7.617477 4.740393 4.200517 4.263142 10 N 9.340414 14.577401 11.584339 11.709369 11.636337 11 C 7.241334 5.501689 4.854447 4.595970 5.169869 12 C 5.541091 5.628249 4.973920 3.035200 3.737567 13 C 4.252238 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372412 6.592655 4.419034 4.366336 24 C 2.560235 8.511616 6.059291 4.890798 4.877583 25 C 3.989376 9.734740 7.067201 6.350158 6.313071 26 C 4.673062 10.798321 8.420163 7.290216 7.217788 27 C 6.051786 11.973961 9.437427 8.631339 8.551615 28 C 6.758064 12.189789 9.294713 9.125783 9.064913 29 C 6.313454 11.265400 8.093178 8.402050 8.370919 30 C 5.006615 10.011509 6.888794 7.019508 7.004691 31 C 8.181813 13.497632 10.540510 10.550478 10.482167 32 H 8.287288 5.793909 5.429622 5.613592 6.125579 33 H 4.976094 6.014425 5.567988 2.730986 3.430514 34 H 4.736629 2.554526 4.532852 2.450242 1.971200 35 H 8.040085 2.585122 4.539369 6.106369 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414108 9.141006 7.660588 5.190281 5.092412 38 H 4.382217 10.826863 8.803294 7.130345 7.041908 39 H 6.736183 12.823123 10.462834 9.411622 9.314505 40 H 7.149969 11.629836 8.228992 9.037217 9.019536 41 H 4.964070 9.353448 5.950247 6.595752 6.614167 42 H 4.915410 6.231111 2.319006 3.301507 4.064194 43 H 3.896829 6.723815 3.877007 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929411 6.025433 0.000000 10 N 15.551673 14.356992 13.522825 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303572 13 C 3.592297 2.430298 1.440386 4.668068 12.103924 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484954 3.304179 2.947616 4.639423 12.053806 16 C 4.470671 3.855139 3.565063 5.563115 12.892520 17 C 5.183154 4.477042 4.553478 6.595657 13.669962 18 C 5.880365 4.692897 5.039126 6.838167 13.650294 19 C 5.869754 4.233038 4.611932 6.140153 12.897463 20 C 5.192169 3.494994 3.581922 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896677 23 C 8.440972 7.955052 6.795873 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280155 9.321205 8.355438 2.435642 5.383634 26 C 11.270064 10.483540 9.437423 3.713692 4.829004 27 C 12.590358 11.707453 10.706126 4.855403 3.506361 28 C 13.002176 11.894286 11.008972 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214283 3.508009 30 C 10.792409 9.567238 8.752298 2.829913 4.828922 31 C 14.406691 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991495 34 H 4.291930 4.220773 3.696761 5.770595 13.117945 35 H 6.711909 5.591529 6.048862 7.762745 14.318768 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155537 8.850869 7.639643 3.340623 7.706705 38 H 11.113044 10.540845 9.409819 4.073036 5.627614 39 H 13.384823 12.610743 11.561553 5.818420 3.488854 40 H 12.663882 11.238463 10.557852 4.853386 3.490808 41 H 10.203358 8.824271 8.115052 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771952 11.978117 43 H 3.976959 3.229450 2.076830 4.559115 11.819213 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769876 2.560154 1.561604 0.000000 16 C 4.344735 3.973148 3.596002 2.563604 1.398168 17 C 4.845670 4.977253 4.736198 3.832049 2.395783 18 C 5.237632 5.729013 5.113388 4.359682 2.798106 19 C 5.075542 5.575834 4.446954 3.866969 2.435109 20 C 4.529553 4.650697 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492420 1.477767 2.424080 22 C 6.825159 5.510367 3.564260 2.565715 3.609042 23 C 8.803981 7.155898 5.615632 4.720324 5.829865 24 C 9.012555 7.591864 5.670038 4.785938 5.750574 25 C 10.377630 9.017457 6.990921 6.156748 7.027543 26 C 11.481558 9.980710 8.107886 7.287181 8.231466 27 C 12.749225 11.304559 9.344701 8.548201 9.429059 28 C 13.017582 11.747468 9.605194 8.834267 9.585640 29 C 12.061787 10.948508 8.689411 7.934542 8.580377 30 C 10.717839 9.578537 7.347811 6.561117 7.249649 31 C 14.392050 13.155761 10.978241 10.229297 10.940137 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366122 4.164420 34 H 4.495503 3.750802 3.837961 2.795647 2.181871 35 H 6.026297 6.686936 6.189006 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870597 6.525841 5.665650 6.792303 38 H 11.451400 9.813140 8.150443 7.331467 8.366445 39 H 13.614522 12.086788 10.224353 9.433992 10.358319 40 H 12.455952 11.492250 9.143955 8.431328 8.956366 41 H 10.017122 9.040510 6.715170 5.953573 6.519250 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969571 4.268540 2.992966 22 C 4.481325 5.646958 6.067213 5.479314 4.284495 23 C 6.414963 7.602345 8.202046 7.777731 6.647823 24 C 6.527164 7.604939 7.972615 7.379527 6.293722 25 C 7.832802 8.820430 9.069037 8.415444 7.410133 26 C 8.945283 9.968617 10.312196 9.730745 8.717213 27 C 10.172040 11.131821 11.384867 10.759255 9.803845 28 C 10.416305 11.275070 11.357232 10.635644 9.762930 29 C 9.485149 10.280399 10.246932 9.451548 8.620874 30 C 8.160471 9.013468 9.047372 8.270071 7.369423 31 C 11.776166 12.586596 12.607939 11.866740 11.047557 32 H 5.000558 5.241990 5.486654 5.394423 5.087131 33 H 4.300741 5.449092 6.348516 6.246860 5.236270 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272325 8.465926 9.144888 8.791922 7.676537 38 H 8.983516 10.075266 10.557468 10.066527 9.009339 39 H 11.048849 12.032359 12.346588 11.765125 10.798656 40 H 9.907340 10.605316 10.431489 9.569857 8.831234 41 H 7.503743 8.288959 8.208094 7.354538 6.493003 42 H 4.066164 5.018160 5.097510 4.181088 2.926762 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647219 5.271737 6.603646 7.213393 8.658372 34 H 3.873503 4.588176 6.223186 6.566492 7.935152 35 H 6.005747 7.061174 9.142893 8.881033 9.915770 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202632 4.841466 2.712805 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651581 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096283 43 H 2.770798 3.486517 5.206128 5.385004 6.700218 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487301 13.738770 13.958791 12.959228 11.629347 33 H 9.507358 10.859054 11.417980 10.729578 9.360932 34 H 8.931234 10.212900 10.598084 9.781297 8.437585 35 H 11.153731 12.180365 12.100506 10.974754 9.830280 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218163 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300320 9.451351 9.560346 8.541175 7.253256 43 H 7.709375 8.960092 9.317250 8.507818 7.182316 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836683 4.164461 0.000000 34 H 11.984365 5.223683 3.852397 0.000000 35 H 13.307582 6.126667 7.329442 4.260471 0.000000 36 H 8.631983 6.781971 5.425843 4.510784 5.821471 37 H 6.598444 10.681453 7.212195 6.970556 10.069933 38 H 4.576430 12.486853 9.236174 8.839379 11.426733 39 H 2.672284 14.623237 11.575206 11.020757 13.142542 40 H 2.674149 13.303319 11.360260 10.304011 11.101892 41 H 4.593631 10.882831 8.935048 7.895927 8.978554 42 H 10.884177 4.586839 3.829285 4.541558 6.136277 43 H 10.692104 5.131896 2.758265 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210970 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547972 6.333955 4.960909 4.306049 0.000000 41 H 4.114993 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061980 8.473800 10.384897 8.879228 43 H 3.314898 6.033937 7.672080 9.782443 9.039673 41 42 43 41 H 0.000000 42 H 6.513140 0.000000 43 H 6.669719 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471309372 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000073 -0.000042 0.000024 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3341 2671. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0070 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 0.000000182 0.000000074 0.000000226 2 9 -0.000001518 -0.000000426 0.000000699 3 9 -0.000000546 -0.000000224 -0.000000468 4 8 -0.000000499 -0.000000215 -0.000000042 5 1 -0.000000603 -0.000000144 0.000000274 6 7 -0.000001513 -0.000000554 -0.000000736 7 7 -0.000001203 -0.000000448 -0.000000849 8 7 -0.000000974 -0.000000400 -0.000000725 9 7 0.000000541 0.000000140 0.000000020 10 7 0.000002582 0.000000823 0.000000485 11 6 -0.000001558 -0.000000459 -0.000000815 12 6 -0.000001111 -0.000000369 -0.000000551 13 6 -0.000000644 -0.000000250 -0.000000565 14 6 -0.000000558 -0.000000050 -0.000000213 15 6 -0.000000684 -0.000000389 0.000000116 16 6 -0.000001062 -0.000000261 0.000000248 17 6 -0.000001303 -0.000000337 0.000000448 18 6 -0.000001256 -0.000000489 0.000000272 19 6 -0.000001011 -0.000000197 0.000000050 20 6 -0.000000752 -0.000000200 -0.000000106 21 6 -0.000000131 -0.000000092 -0.000000158 22 6 0.000000191 0.000000133 0.000000071 23 6 0.000000614 0.000000228 0.000000259 24 6 0.000000707 0.000000253 0.000000279 25 6 0.000001206 0.000000390 0.000000256 26 6 0.000001466 0.000000491 0.000000359 27 6 0.000001820 0.000000639 0.000000469 28 6 0.000001911 0.000000595 0.000000334 29 6 0.000001580 0.000000513 0.000000290 30 6 0.000001251 0.000000352 0.000000173 31 6 0.000002226 0.000000763 0.000000510 32 1 -0.000001788 -0.000000627 -0.000000942 33 1 -0.000001009 -0.000000347 -0.000000518 34 1 -0.000001077 -0.000000317 0.000000396 35 1 -0.000001462 -0.000000405 0.000000478 36 1 -0.000000066 -0.000000038 -0.000000223 37 1 0.000000811 0.000000276 0.000000434 38 1 0.000001411 0.000000437 0.000000442 39 1 0.000002029 0.000000663 0.000000582 40 1 0.000001667 0.000000533 0.000000199 41 1 0.000001022 0.000000335 0.000000083 42 1 -0.000000495 -0.000000210 -0.000000792 43 1 -0.000000396 -0.000000187 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 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 23 24 25 97 DE= -1.14D-11 DEPred=-9.93D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00254 0.00345 0.00518 0.00677 Eigenvalues --- 0.01148 0.01496 0.01554 0.01706 0.01799 Eigenvalues --- 0.01813 0.01849 0.01947 0.02071 0.02077 Eigenvalues --- 0.02096 0.02132 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02189 0.02211 0.02220 0.02290 Eigenvalues --- 0.02398 0.02433 0.02488 0.02504 0.02534 Eigenvalues --- 0.02545 0.03955 0.04790 0.05037 0.05506 Eigenvalues --- 0.05934 0.06361 0.06678 0.07105 0.07388 Eigenvalues --- 0.07740 0.08493 0.09342 0.11245 0.12730 Eigenvalues --- 0.14951 0.15636 0.15816 0.15930 0.15971 Eigenvalues --- 0.15996 0.16006 0.16011 0.16061 0.16087 Eigenvalues --- 0.16236 0.16321 0.18954 0.21439 0.22067 Eigenvalues --- 0.22714 0.23008 0.23185 0.23628 0.23839 Eigenvalues --- 0.23864 0.24140 0.24249 0.24717 0.25018 Eigenvalues --- 0.25154 0.25295 0.25845 0.26264 0.26479 Eigenvalues --- 0.27700 0.28641 0.32045 0.33640 0.34304 Eigenvalues --- 0.34502 0.34735 0.34991 0.35242 0.35351 Eigenvalues --- 0.35366 0.35381 0.35451 0.35552 0.35847 Eigenvalues --- 0.35906 0.36046 0.36565 0.36733 0.40184 Eigenvalues --- 0.40884 0.40942 0.41330 0.42099 0.42587 Eigenvalues --- 0.43311 0.44187 0.44762 0.45716 0.45955 Eigenvalues --- 0.46687 0.46828 0.47064 0.47890 0.48798 Eigenvalues --- 0.49843 0.50770 0.51864 0.52451 0.52654 Eigenvalues --- 0.53820 0.53988 0.54514 0.55795 0.57415 Eigenvalues --- 0.60035 0.66382 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.45157013D-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: 0.42638 0.57362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002856 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 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2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 1.95703 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0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 -0.00000 0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 A45 2.01300 -0.00000 -0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 -0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A51 2.23397 -0.00000 -0.00000 0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10055 A54 2.18778 -0.00000 -0.00000 0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 0.00000 2.08148 A58 2.10440 -0.00000 -0.00000 0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 -0.00000 0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 -0.00000 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0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00001 0.00000 -0.00001 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00004 0.00000 0.00004 -3.09281 D80 0.04955 0.00000 0.00004 0.00000 0.00004 0.04959 D81 0.05901 0.00000 0.00004 0.00000 0.00004 0.05906 D82 -3.08177 0.00000 0.00004 0.00000 0.00004 -3.08173 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.278839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357230 7.722664 2 9 0 -0.350045 7.417864 1.469962 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729980 5.925614 5.047767 5 1 0 1.785357 5.732433 4.980160 6 7 0 5.158024 6.088385 1.631719 7 7 0 4.905986 8.150184 2.525439 8 7 0 4.745917 7.199249 3.470938 9 7 0 1.882800 7.727775 8.746260 10 7 0 -0.105427 9.146815 15.942429 11 6 0 5.151555 7.433776 1.444389 12 6 0 4.894512 5.980119 2.920733 13 6 0 4.414277 7.548987 4.828292 14 6 0 2.914476 7.317070 5.135127 15 6 0 2.014347 8.094514 4.123221 16 6 0 1.193766 7.391094 3.236248 17 6 0 0.433760 8.105512 2.322832 18 6 0 0.417045 9.501047 2.306716 19 6 0 1.256522 10.198844 3.160281 20 6 0 2.045255 9.486306 4.024099 21 6 0 2.562809 7.842213 6.470923 22 6 0 2.206205 7.121749 7.593397 23 6 0 1.769295 5.504718 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069898 6.427781 12.128671 27 6 0 0.715907 6.893175 13.384874 28 6 0 0.558402 8.268917 13.596048 29 6 0 0.758865 9.171522 12.542647 30 6 0 1.112104 8.695780 11.291336 31 6 0 0.192360 8.753057 14.890462 32 1 0 5.339378 7.900536 0.486725 33 1 0 4.803774 5.067515 3.491698 34 1 0 1.168457 6.308347 3.198756 35 1 0 -0.298945 9.996192 1.650159 36 1 0 2.576845 8.920260 6.596040 37 1 0 1.618849 4.621667 9.947168 38 1 0 1.191325 5.359521 11.987067 39 1 0 0.562204 6.197524 14.202298 40 1 0 0.636541 10.236022 12.709960 41 1 0 1.268560 9.385520 10.469690 42 1 0 4.668211 8.597172 4.970400 43 1 0 4.998987 6.932064 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810321 5.668554 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612639 4.005728 4.648602 8 N 5.286659 5.479099 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740392 4.200518 4.263143 10 N 9.340413 14.577428 11.584342 11.709369 11.636340 11 C 7.241328 5.501683 4.854453 4.595968 5.169868 12 C 5.541084 5.628253 4.973925 3.035201 3.737571 13 C 4.252233 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642180 4.177209 2.860999 2.989368 23 C 1.680854 8.372427 6.592654 4.419034 4.366339 24 C 2.560235 8.511632 6.059291 4.890798 4.877585 25 C 3.989375 9.734759 7.067201 6.350158 6.313074 26 C 4.673061 10.798361 8.420160 7.290216 7.217798 27 C 6.051785 11.974000 9.437426 8.631339 8.551623 28 C 6.758063 12.189812 9.294715 9.125783 9.064915 29 C 6.313454 11.265405 8.093183 8.402050 8.370916 30 C 5.006614 10.011510 6.888798 7.019508 7.004686 31 C 8.181812 13.497658 10.540512 10.550478 10.482170 32 H 8.287282 5.793899 5.429629 5.613589 6.125577 33 H 4.976087 6.014433 5.567994 2.730990 3.430521 34 H 4.736636 2.554526 4.532851 2.450242 1.971204 35 H 8.040092 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141022 7.660587 5.190281 5.092415 38 H 4.382215 10.826916 8.803288 7.130344 7.041923 39 H 6.736181 12.823175 10.462831 9.411622 9.314518 40 H 7.149969 11.629829 8.228999 9.037218 9.019529 41 H 4.964070 9.353430 5.950254 6.595752 6.614156 42 H 4.915405 6.231110 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303564 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639428 12.053815 16 C 4.470672 3.855133 3.565061 5.563124 12.892536 17 C 5.183157 4.477036 4.553477 6.595667 13.669984 18 C 5.880371 4.692895 5.039128 6.838176 13.650316 19 C 5.869761 4.233039 4.611936 6.140159 12.897479 20 C 5.192175 3.494995 3.581926 5.041589 12.115579 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440964 7.955046 6.795866 2.303915 7.769463 24 C 8.857026 8.010925 6.990613 1.335865 6.853910 25 C 10.280148 9.321200 8.355432 2.435642 5.383634 26 C 11.270048 10.483526 9.437406 3.713691 4.829004 27 C 12.590343 11.707440 10.706110 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792413 9.567244 8.752303 2.829915 4.828922 31 C 14.406684 13.246717 12.391720 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291927 4.220764 3.696757 5.770604 13.117961 35 H 6.711915 5.591527 6.048864 7.762755 14.318794 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639636 3.340623 7.706701 38 H 11.113018 10.540822 9.409792 4.073033 5.627615 39 H 13.384802 12.610724 11.561531 5.818419 3.488854 40 H 12.663891 11.238477 10.557864 4.853389 3.490808 41 H 10.203370 8.824287 8.115067 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978111 43 H 3.976958 3.229451 2.076829 4.559107 11.819200 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845667 4.977258 4.736197 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803974 7.155889 5.615624 4.720324 5.829870 24 C 9.012550 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156747 7.027550 26 C 11.481544 9.980692 8.107867 7.287178 8.231478 27 C 12.749212 11.304542 9.344684 8.548200 9.429071 28 C 13.017578 11.747460 9.605187 8.834267 9.585648 29 C 12.061792 10.948510 8.689415 7.934545 8.580380 30 C 10.717844 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155753 10.978234 10.229298 10.940146 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495494 3.750803 3.837958 2.795647 2.181871 35 H 6.026298 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870588 6.525834 5.665650 6.792308 38 H 11.451377 9.813112 8.150414 7.331462 8.366459 39 H 13.614504 12.086765 10.224329 9.433990 10.358334 40 H 12.455964 11.492259 9.143967 8.431332 8.956367 41 H 10.017136 9.040522 6.715188 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646964 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202056 7.777737 6.647827 24 C 6.527174 7.604952 7.972626 7.379535 6.293727 25 C 7.832815 8.820446 9.069052 8.415454 7.410139 26 C 8.945306 9.968648 10.312225 9.730764 8.717223 27 C 10.172064 11.131852 11.384898 10.759275 9.803856 28 C 10.416320 11.275089 11.357250 10.635658 9.762938 29 C 9.485153 10.280403 10.246937 9.451552 8.620878 30 C 8.160472 9.013469 9.047372 8.270073 7.369425 31 C 11.776182 12.586616 12.607959 11.866755 11.047566 32 H 5.000551 5.241984 5.486654 5.394427 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272336 8.465938 9.144899 8.791929 7.676541 38 H 8.983548 10.075307 10.557506 10.066551 9.009351 39 H 11.048879 12.032399 12.346627 11.765151 10.798669 40 H 9.907337 10.605311 10.431484 9.569855 8.831236 41 H 7.503733 8.288944 8.208079 7.354529 6.493000 42 H 4.066163 5.018159 5.097510 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005951 11.351719 33 H 4.647220 5.271734 6.603636 7.213385 8.658362 34 H 3.873505 4.588183 6.223197 6.566503 7.935165 35 H 6.005749 7.061181 9.142905 8.881046 9.915787 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096276 43 H 2.770796 3.486511 5.206116 5.384992 6.700205 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487288 13.738759 13.958788 12.959234 11.629353 33 H 9.507337 10.859034 11.417970 10.729578 9.360934 34 H 8.931258 10.212925 10.598098 9.781301 8.437587 35 H 11.153766 12.180401 12.100528 10.974759 9.830280 36 H 6.252467 7.325328 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300299 9.451332 9.560339 8.541182 7.253265 43 H 7.709344 8.960064 9.317236 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836673 4.164461 0.000000 34 H 11.984380 5.223673 3.852403 0.000000 35 H 13.307606 6.126667 7.329451 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598440 10.681446 7.212185 6.970567 10.069945 38 H 4.576431 12.486832 9.236144 8.839413 11.426779 39 H 2.672284 14.623220 11.575180 11.020788 13.142589 40 H 2.674148 13.303332 11.360266 10.304008 11.101885 41 H 4.593631 10.882845 8.935059 7.895917 8.978536 42 H 10.884171 4.586840 3.829284 4.541555 6.136277 43 H 10.692091 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607700 2.210971 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547979 6.333950 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473768 10.384871 8.879245 43 H 3.314899 6.033925 7.672034 9.782405 9.039687 41 42 43 41 H 0.000000 42 H 6.513164 0.000000 43 H 6.669742 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469298314 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2427 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 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 0.000000186 0.000000075 0.000000191 2 9 -0.000001532 -0.000000429 0.000000720 3 9 -0.000000527 -0.000000188 -0.000000434 4 8 -0.000000550 -0.000000169 -0.000000011 5 1 -0.000000583 -0.000000165 0.000000268 6 7 -0.000001509 -0.000000498 -0.000000733 7 7 -0.000001221 -0.000000458 -0.000000801 8 7 -0.000000974 -0.000000324 -0.000000688 9 7 0.000000519 0.000000182 0.000000056 10 7 0.000002564 0.000000831 0.000000498 11 6 -0.000001535 -0.000000552 -0.000000829 12 6 -0.000001151 -0.000000385 -0.000000616 13 6 -0.000000578 -0.000000228 -0.000000646 14 6 -0.000000501 -0.000000159 -0.000000199 15 6 -0.000000778 -0.000000256 -0.000000005 16 6 -0.000001029 -0.000000303 0.000000296 17 6 -0.000001272 -0.000000360 0.000000444 18 6 -0.000001252 -0.000000356 0.000000329 19 6 -0.000001017 -0.000000326 0.000000011 20 6 -0.000000788 -0.000000255 -0.000000142 21 6 -0.000000117 -0.000000043 -0.000000139 22 6 0.000000180 0.000000043 0.000000043 23 6 0.000000648 0.000000207 0.000000283 24 6 0.000000778 0.000000248 0.000000203 25 6 0.000001161 0.000000391 0.000000276 26 6 0.000001434 0.000000469 0.000000429 27 6 0.000001794 0.000000616 0.000000474 28 6 0.000001886 0.000000607 0.000000407 29 6 0.000001615 0.000000507 0.000000272 30 6 0.000001256 0.000000416 0.000000198 31 6 0.000002272 0.000000724 0.000000424 32 1 -0.000001798 -0.000000621 -0.000000916 33 1 -0.000001007 -0.000000358 -0.000000516 34 1 -0.000001066 -0.000000301 0.000000391 35 1 -0.000001428 -0.000000417 0.000000485 36 1 -0.000000063 -0.000000032 -0.000000232 37 1 0.000000796 0.000000273 0.000000415 38 1 0.000001380 0.000000457 0.000000464 39 1 0.000002018 0.000000669 0.000000563 40 1 0.000001683 0.000000536 0.000000196 41 1 0.000001038 0.000000326 0.000000095 42 1 -0.000000527 -0.000000218 -0.000000789 43 1 -0.000000403 -0.000000176 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 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 23 24 25 98 DE= 3.37D-11 DEPred=-1.28D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00268 0.00321 0.00516 0.00656 Eigenvalues --- 0.01142 0.01489 0.01553 0.01707 0.01797 Eigenvalues --- 0.01807 0.01847 0.01940 0.02071 0.02077 Eigenvalues --- 0.02097 0.02135 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02190 0.02211 0.02220 0.02295 Eigenvalues --- 0.02398 0.02433 0.02486 0.02505 0.02536 Eigenvalues --- 0.02544 0.03942 0.04784 0.05041 0.05505 Eigenvalues --- 0.05890 0.06352 0.06669 0.07128 0.07388 Eigenvalues --- 0.07729 0.08493 0.09317 0.11263 0.12745 Eigenvalues --- 0.15011 0.15602 0.15807 0.15931 0.15960 Eigenvalues --- 0.15996 0.16006 0.16011 0.16061 0.16087 Eigenvalues --- 0.16237 0.16293 0.18892 0.21415 0.22068 Eigenvalues --- 0.22708 0.23016 0.23205 0.23606 0.23811 Eigenvalues --- 0.23851 0.24141 0.24226 0.24698 0.25016 Eigenvalues --- 0.25145 0.25297 0.25843 0.26267 0.26480 Eigenvalues --- 0.27702 0.28648 0.32051 0.33712 0.34275 Eigenvalues --- 0.34518 0.34685 0.34992 0.35238 0.35351 Eigenvalues --- 0.35367 0.35381 0.35452 0.35551 0.35840 Eigenvalues --- 0.35902 0.36055 0.36413 0.36724 0.40134 Eigenvalues --- 0.40822 0.40960 0.41347 0.42103 0.42590 Eigenvalues --- 0.43307 0.44179 0.44762 0.45716 0.45913 Eigenvalues --- 0.46691 0.46823 0.47062 0.47899 0.48746 Eigenvalues --- 0.49850 0.50774 0.51847 0.52445 0.52603 Eigenvalues --- 0.53763 0.53998 0.54525 0.55788 0.57427 Eigenvalues --- 0.60037 0.66502 1.26659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.60702909D-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: 0.73586 0.26414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 0.00000 -0.00000 0.00000 -0.00000 2.54559 R4 2.59591 0.00000 -0.00000 0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 -0.00000 0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 -0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 -0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 -0.00000 -0.00000 0.10055 D46 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 -0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 -0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05279 0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 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0.00000 0.00000 3.13502 D77 -3.13210 0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 -0.00001 -0.00000 -0.00001 -3.09283 D80 0.04959 -0.00000 -0.00001 -0.00000 -0.00001 0.04958 D81 0.05906 -0.00000 -0.00001 -0.00000 -0.00001 0.05905 D82 -3.08173 -0.00000 -0.00001 -0.00000 -0.00001 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.277963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357230 7.722665 2 9 0 -0.350049 7.417859 1.469968 3 9 0 2.952525 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980161 6 7 0 5.158025 6.088389 1.631716 7 7 0 4.905984 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146817 15.942427 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894514 5.980122 2.920730 13 6 0 4.414279 7.548989 4.828291 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236251 17 6 0 0.433757 8.105508 2.322836 18 6 0 0.417040 9.501042 2.306720 19 6 0 1.256518 10.198841 3.160284 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769298 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069885 6.427781 12.128668 27 6 0 0.715893 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758877 9.171523 12.542649 30 6 0 1.112117 8.695781 11.291338 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339374 7.900540 0.486723 33 1 0 4.803778 5.067518 3.491696 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996186 1.650165 36 1 0 2.576847 8.920259 6.596040 37 1 0 1.618853 4.621667 9.947169 38 1 0 1.191301 5.359519 11.987062 39 1 0 0.562178 6.197524 14.202292 40 1 0 0.636562 10.236024 12.709964 41 1 0 1.268583 9.385521 10.469694 42 1 0 4.668212 8.597175 4.970398 43 1 0 4.998990 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060335 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810322 5.668556 5.611092 4.194196 4.765883 7 N 6.490823 5.410749 3.612638 4.005728 4.648602 8 N 5.286661 5.479100 3.704636 2.858766 3.632384 9 N 2.601584 7.617486 4.740392 4.200518 4.263143 10 N 9.340413 14.577421 11.584341 11.709369 11.636339 11 C 7.241330 5.501684 4.854451 4.595968 5.169868 12 C 5.541087 5.628254 4.973924 3.035201 3.737570 13 C 4.252234 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311338 1.347070 4.090036 4.177303 3.810473 18 C 7.048745 2.372390 3.624359 5.064262 4.818924 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867181 2.393047 2.697773 22 C 1.769256 6.642178 4.177210 2.860999 2.989368 23 C 1.680854 8.372422 6.592654 4.419034 4.366338 24 C 2.560235 8.511627 6.059291 4.890798 4.877585 25 C 3.989375 9.734754 7.067201 6.350158 6.313073 26 C 4.673061 10.798350 8.420161 7.290216 7.217795 27 C 6.051785 11.973989 9.437426 8.631339 8.551621 28 C 6.758063 12.189806 9.294714 9.125784 9.064915 29 C 6.313454 11.265404 8.093182 8.402050 8.370917 30 C 5.006614 10.011509 6.888797 7.019508 7.004688 31 C 8.181812 13.497651 10.540512 10.550478 10.482169 32 H 8.287283 5.793901 5.429627 5.613589 6.125576 33 H 4.976090 6.014434 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141017 7.660588 5.190281 5.092414 38 H 4.382215 10.826901 8.803290 7.130344 7.041919 39 H 6.736182 12.823160 10.462831 9.411622 9.314514 40 H 7.149969 11.629831 8.228997 9.037218 9.019531 41 H 4.964070 9.353435 5.950252 6.595752 6.614159 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053813 16 C 4.470673 3.855134 3.565062 5.563122 12.892532 17 C 5.183158 4.477037 4.553478 6.595664 13.669978 18 C 5.880372 4.692896 5.039129 6.838173 13.650309 19 C 5.869761 4.233039 4.611935 6.140157 12.897474 20 C 5.192175 3.494994 3.581925 5.041588 12.115577 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795868 2.303915 7.769464 24 C 8.857028 8.010927 6.990614 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383634 26 C 11.270052 10.483529 9.437410 3.713692 4.829004 27 C 12.590347 11.707443 10.706114 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889727 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828922 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291928 4.220765 3.696758 5.770601 13.117957 35 H 6.711916 5.591527 6.048864 7.762751 14.318786 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155531 8.850864 7.639638 3.340623 7.706702 38 H 11.113025 10.540827 9.409799 4.073034 5.627615 39 H 13.384808 12.610729 11.561536 5.818419 3.488854 40 H 12.663888 11.238473 10.557860 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978112 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973151 3.596002 2.563604 1.398168 17 C 4.845668 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829868 24 C 9.012551 7.591859 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156748 7.027548 26 C 11.481547 9.980697 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429068 28 C 13.017579 11.747462 9.605188 8.834267 9.585646 29 C 12.061790 10.948510 8.689413 7.934544 8.580379 30 C 10.717842 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229298 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495496 3.750804 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525836 5.665650 6.792306 38 H 11.451382 9.813119 8.150421 7.331463 8.366455 39 H 13.614508 12.086771 10.224335 9.433990 10.358330 40 H 12.455960 11.492256 9.143964 8.431331 8.956366 41 H 10.017132 9.040519 6.715183 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067217 5.479317 4.284497 23 C 6.414970 7.602353 8.202053 7.777735 6.647826 24 C 6.527171 7.604948 7.972622 7.379532 6.293725 25 C 7.832811 8.820441 9.069047 8.415450 7.410137 26 C 8.945300 9.968639 10.312216 9.730758 8.717220 27 C 10.172057 11.131844 11.384889 10.759269 9.803853 28 C 10.416316 11.275084 11.357245 10.635653 9.762936 29 C 9.485152 10.280402 10.246935 9.451551 8.620877 30 C 8.160472 9.013468 9.047372 8.270072 7.369424 31 C 11.776178 12.586610 12.607953 11.866751 11.047563 32 H 5.000552 5.241985 5.486654 5.394426 5.087133 33 H 4.300748 5.449101 6.348526 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896468 2.686610 37 H 7.272333 8.465934 9.144895 8.791926 7.676539 38 H 8.983539 10.075295 10.557495 10.066544 9.009348 39 H 11.048871 12.032388 12.346616 11.765143 10.798665 40 H 9.907338 10.605312 10.431485 9.569855 8.831235 41 H 7.503736 8.288948 8.208082 7.354530 6.493001 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005952 11.351720 33 H 4.647221 5.271735 6.603639 7.213387 8.658365 34 H 3.873505 4.588181 6.223194 6.566500 7.935162 35 H 6.005748 7.061178 9.142901 8.881042 9.915781 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153625 6.872736 5.057061 4.651580 3.403775 40 H 6.954595 6.192071 5.917893 4.623393 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770797 3.486512 5.206119 5.384995 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507343 10.859039 11.417973 10.729578 9.360933 34 H 8.931252 10.212918 10.598095 9.781300 8.437586 35 H 11.153756 12.180390 12.100521 10.974757 9.830279 36 H 6.252468 7.325328 7.314264 6.223367 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560341 8.541180 7.253262 43 H 7.709352 8.960071 9.317240 8.507819 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984376 5.223675 3.852404 0.000000 35 H 13.307599 6.126668 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681448 7.212188 6.970564 10.069941 38 H 4.576431 12.486837 9.236152 8.839403 11.426766 39 H 2.672284 14.623224 11.575187 11.020780 13.142575 40 H 2.674148 13.303328 11.360265 10.304009 11.101886 41 H 4.593631 10.882841 8.935056 7.895920 8.978540 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473776 10.384878 8.879240 43 H 3.314899 6.033928 7.672046 9.782415 9.039683 41 42 43 41 H 0.000000 42 H 6.513158 0.000000 43 H 6.669735 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469739035 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2843 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2900 231. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 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 0.000000194 0.000000073 0.000000147 2 9 -0.000001529 -0.000000425 0.000000723 3 9 -0.000000559 -0.000000217 -0.000000462 4 8 -0.000000555 -0.000000176 -0.000000015 5 1 -0.000000573 -0.000000158 0.000000269 6 7 -0.000001510 -0.000000526 -0.000000686 7 7 -0.000001220 -0.000000410 -0.000000835 8 7 -0.000000968 -0.000000366 -0.000000697 9 7 0.000000518 0.000000197 0.000000059 10 7 0.000002558 0.000000841 0.000000528 11 6 -0.000001537 -0.000000523 -0.000000821 12 6 -0.000001152 -0.000000421 -0.000000636 13 6 -0.000000593 -0.000000218 -0.000000618 14 6 -0.000000499 -0.000000185 -0.000000180 15 6 -0.000000786 -0.000000184 -0.000000020 16 6 -0.000001037 -0.000000313 0.000000290 17 6 -0.000001278 -0.000000357 0.000000436 18 6 -0.000001226 -0.000000306 0.000000351 19 6 -0.000000992 -0.000000465 0.000000042 20 6 -0.000000788 -0.000000181 -0.000000147 21 6 -0.000000110 -0.000000038 -0.000000154 22 6 0.000000186 0.000000048 0.000000013 23 6 0.000000639 0.000000214 0.000000321 24 6 0.000000777 0.000000238 0.000000246 25 6 0.000001158 0.000000382 0.000000275 26 6 0.000001442 0.000000469 0.000000425 27 6 0.000001804 0.000000645 0.000000481 28 6 0.000001878 0.000000638 0.000000428 29 6 0.000001597 0.000000485 0.000000300 30 6 0.000001242 0.000000417 0.000000213 31 6 0.000002294 0.000000690 0.000000337 32 1 -0.000001797 -0.000000620 -0.000000919 33 1 -0.000001007 -0.000000340 -0.000000524 34 1 -0.000001065 -0.000000311 0.000000391 35 1 -0.000001432 -0.000000419 0.000000479 36 1 -0.000000063 -0.000000031 -0.000000231 37 1 0.000000792 0.000000263 0.000000420 38 1 0.000001393 0.000000458 0.000000466 39 1 0.000002031 0.000000665 0.000000564 40 1 0.000001674 0.000000525 0.000000186 41 1 0.000001027 0.000000330 0.000000083 42 1 -0.000000526 -0.000000214 -0.000000793 43 1 -0.000000403 -0.000000176 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000017 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 23 24 25 99 DE= -2.73D-12 DEPred=-1.28D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00260 0.00336 0.00519 0.00673 Eigenvalues --- 0.01150 0.01496 0.01555 0.01706 0.01799 Eigenvalues --- 0.01817 0.01847 0.01947 0.02071 0.02077 Eigenvalues --- 0.02097 0.02133 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02190 0.02211 0.02220 0.02294 Eigenvalues --- 0.02398 0.02433 0.02488 0.02505 0.02538 Eigenvalues --- 0.02546 0.03958 0.04789 0.05040 0.05505 Eigenvalues --- 0.05928 0.06360 0.06674 0.07104 0.07389 Eigenvalues --- 0.07726 0.08493 0.09335 0.11218 0.12730 Eigenvalues --- 0.14945 0.15631 0.15817 0.15931 0.15969 Eigenvalues --- 0.15996 0.16006 0.16011 0.16061 0.16086 Eigenvalues --- 0.16238 0.16318 0.18958 0.21447 0.22067 Eigenvalues --- 0.22710 0.23010 0.23186 0.23629 0.23830 Eigenvalues --- 0.23862 0.24145 0.24242 0.24719 0.25019 Eigenvalues --- 0.25151 0.25301 0.25844 0.26279 0.26491 Eigenvalues --- 0.27708 0.28644 0.32041 0.33635 0.34306 Eigenvalues --- 0.34504 0.34718 0.34991 0.35241 0.35352 Eigenvalues --- 0.35366 0.35380 0.35452 0.35554 0.35848 Eigenvalues --- 0.35903 0.36049 0.36529 0.36737 0.40164 Eigenvalues --- 0.40843 0.40939 0.41333 0.42107 0.42592 Eigenvalues --- 0.43319 0.44181 0.44799 0.45721 0.45942 Eigenvalues --- 0.46689 0.46830 0.47072 0.47913 0.48746 Eigenvalues --- 0.49849 0.50771 0.51864 0.52452 0.52636 Eigenvalues --- 0.53805 0.53993 0.54515 0.55789 0.57418 Eigenvalues --- 0.60031 0.66376 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.92817692D-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= 6.59523513D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004223 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 -0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 -0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D5 -2.86445 0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76027 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 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0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17966 D44 1.01770 0.00000 0.00000 -0.00000 -0.00000 1.01769 D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94695 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23853 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89598 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09283 0.00000 0.00000 0.00006 0.00006 -3.09277 D80 0.04958 0.00000 0.00000 0.00006 0.00006 0.04963 D81 0.05905 0.00000 0.00000 0.00006 0.00006 0.05911 D82 -3.08174 0.00000 0.00000 0.00006 0.00006 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.367433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.357233 7.722660 2 9 0 -0.350024 7.417887 1.469929 3 9 0 2.952526 10.149523 4.814069 4 8 0 2.729956 5.925617 5.047764 5 1 0 1.785331 5.732443 4.980155 6 7 0 5.158026 6.088368 1.631735 7 7 0 4.905993 8.150170 2.525450 8 7 0 4.745912 7.199238 3.470949 9 7 0 1.882788 7.727778 8.746259 10 7 0 -0.105403 9.146805 15.942441 11 6 0 5.151566 7.433760 1.444402 12 6 0 4.894504 5.980105 2.920746 13 6 0 4.414265 7.548979 4.828300 14 6 0 2.914460 7.317073 5.135125 15 6 0 2.014344 8.094522 4.123212 16 6 0 1.193769 7.391107 3.236230 17 6 0 0.433775 8.105530 2.322808 18 6 0 0.417067 9.501065 2.306693 19 6 0 1.256540 10.198857 3.160268 20 6 0 2.045260 9.486314 4.024093 21 6 0 2.562791 7.842216 6.470921 22 6 0 2.206187 7.121752 7.593395 23 6 0 1.769281 5.504719 9.340525 24 6 0 1.643058 6.851372 9.725534 25 6 0 1.270660 7.321038 11.068374 26 6 0 1.069956 6.427783 12.128687 27 6 0 0.715972 6.893175 13.384892 28 6 0 0.558414 8.268912 13.596055 29 6 0 0.758818 9.171515 12.542642 30 6 0 1.112052 8.695776 11.291328 31 6 0 0.192379 8.753049 14.890472 32 1 0 5.339398 7.900516 0.486740 33 1 0 4.803756 5.067503 3.491713 34 1 0 1.168456 6.308360 3.198736 35 1 0 -0.298913 9.996214 1.650129 36 1 0 2.576828 8.920262 6.596038 37 1 0 1.618832 4.621669 9.947166 38 1 0 1.191429 5.359526 11.987091 39 1 0 0.562315 6.197525 14.202326 40 1 0 0.636453 10.236011 12.709947 41 1 0 1.268462 9.385514 10.469672 42 1 0 4.668205 8.597163 4.970409 43 1 0 4.998966 6.932053 5.514915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060354 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799028 4.440963 4.571709 0.966541 0.000000 6 N 6.810311 5.668546 5.611101 4.194195 4.765886 7 N 6.490815 5.410738 3.612648 4.005727 4.648603 8 N 5.286650 5.479092 3.704644 2.858765 3.632386 9 N 2.601584 7.617510 4.740392 4.200517 4.263145 10 N 9.340411 14.577469 11.584345 11.709368 11.636343 11 C 7.241320 5.501672 4.854462 4.595966 5.169870 12 C 5.541074 5.628247 4.973931 3.035201 3.737573 13 C 4.252224 5.830463 2.983238 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525866 3.617732 2.362308 2.463949 2.523136 16 C 5.027762 2.346025 3.632033 2.790911 2.478384 17 C 6.311354 1.347070 4.090036 4.177302 3.810478 18 C 7.048759 2.372390 3.624360 5.064262 4.818927 19 C 6.719225 3.629337 2.369359 4.898385 4.851851 20 C 5.545524 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802970 2.867179 2.393046 2.697771 22 C 1.769257 6.642195 4.177209 2.860998 2.989368 23 C 1.680854 8.372452 6.592653 4.419032 4.366342 24 C 2.560235 8.511659 6.059290 4.890797 4.877588 25 C 3.989375 9.734791 7.067202 6.350157 6.313077 26 C 4.673060 10.798415 8.420158 7.290215 7.217809 27 C 6.051784 11.974056 9.437425 8.631338 8.551633 28 C 6.758062 12.189850 9.294717 9.125783 9.064918 29 C 6.313453 11.265421 8.093188 8.402049 8.370911 30 C 5.006614 10.011521 6.888803 7.019507 7.004681 31 C 8.181811 13.497698 10.540515 10.550477 10.482173 32 H 8.287275 5.793886 5.429638 5.613587 6.125579 33 H 4.976074 6.014430 5.567999 2.730990 3.430524 34 H 4.736648 2.554527 4.532851 2.450240 1.971210 35 H 8.040106 2.585122 4.539369 6.106368 5.797663 36 H 3.755797 6.091026 2.197191 3.374685 3.660566 37 H 2.414110 9.141049 7.660587 5.190280 5.092419 38 H 4.382213 10.826986 8.803282 7.130342 7.041941 39 H 6.736180 12.823244 10.462828 9.411621 9.314532 40 H 7.149968 11.629831 8.229008 9.037217 9.019520 41 H 4.964070 9.353418 5.950263 6.595751 6.614142 42 H 4.915398 6.231105 2.319012 3.301507 4.064194 43 H 3.896805 6.723812 3.877011 2.525778 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001957 6.929405 6.025424 0.000000 10 N 15.551657 14.356986 13.522810 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516552 12 C 1.320120 2.205804 1.345766 6.786855 14.303552 13 C 3.592297 2.430298 1.440386 4.668056 12.103907 14 C 4.337862 3.386837 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947616 4.639437 12.053830 16 C 4.470667 3.855126 3.565056 5.563139 12.892561 17 C 5.183152 4.477029 4.553473 6.595685 13.670018 18 C 5.880370 4.692891 5.039126 6.838194 13.650352 19 C 5.869763 4.233040 4.611936 6.140172 12.897506 20 C 5.192179 3.494998 3.581928 5.041597 12.115595 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833581 4.842599 1.341995 8.896677 23 C 8.440953 7.955038 6.795855 2.303915 7.769461 24 C 8.857017 8.010919 6.990604 1.335865 6.853909 25 C 10.280139 9.321195 8.355422 2.435643 5.383633 26 C 11.270027 10.483509 9.437384 3.713690 4.829004 27 C 12.590324 11.707425 10.706089 4.855403 3.506361 28 C 13.002160 11.894278 11.008956 5.056413 2.591694 29 C 12.161691 10.889736 10.103584 4.214286 3.508009 30 C 10.792415 9.567251 8.752308 2.829917 4.828921 31 C 14.406675 13.246713 12.391711 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434044 33 H 2.151091 3.232174 2.132621 6.574145 13.991469 34 H 4.291918 4.220754 3.696749 5.770618 13.117984 35 H 6.711913 5.591522 6.048861 7.762776 14.318838 36 H 6.271086 4.752656 4.175288 2.554831 9.726301 37 H 9.155517 8.850854 7.639625 3.340622 7.706697 38 H 11.112988 10.540794 9.409759 4.073031 5.627615 39 H 13.384776 12.610702 11.561504 5.818418 3.488854 40 H 12.663900 11.238492 10.557875 4.853391 3.490808 41 H 10.203382 8.824306 8.115084 2.468934 5.647627 42 H 4.204845 2.496832 2.051490 4.771942 11.978102 43 H 3.976958 3.229451 2.076829 4.559094 11.819180 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560153 1.561603 0.000000 16 C 4.344723 3.973147 3.595998 2.563603 1.398168 17 C 4.845660 4.977255 4.736195 3.832048 2.395783 18 C 5.237630 5.729019 5.113387 4.359681 2.798106 19 C 5.075548 5.575843 4.446955 3.866968 2.435108 20 C 4.529561 4.650706 3.164206 2.587568 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424085 22 C 6.825153 5.510358 3.564250 2.565714 3.609052 23 C 8.803965 7.155877 5.615613 4.720323 5.829879 24 C 9.012543 7.591847 5.670021 4.785937 5.750590 25 C 10.377619 9.017438 6.990904 6.156747 7.027562 26 C 11.481527 9.980668 8.107843 7.287176 8.231495 27 C 12.749197 11.304520 9.344662 8.548198 9.429089 28 C 13.017573 11.747448 9.605177 8.834268 9.585662 29 C 12.061797 10.948510 8.689418 7.934548 8.580388 30 C 10.717850 9.578541 7.347821 6.561122 7.249657 31 C 14.392041 13.155742 10.978224 10.229298 10.940160 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366127 4.164427 34 H 4.495484 3.750795 3.837954 2.795646 2.181870 35 H 6.026294 6.686941 6.189004 5.445068 3.883778 36 H 5.947968 5.246324 2.895080 2.195103 2.667041 37 H 9.627307 7.870575 6.525823 5.665649 6.792317 38 H 11.451350 9.813077 8.150378 7.331456 8.366480 39 H 13.614482 12.086735 10.224300 9.433987 10.358355 40 H 12.455977 11.492266 9.143979 8.431337 8.956371 41 H 10.017152 9.040534 6.715207 5.953582 6.519245 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400061 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541319 4.669998 4.969577 4.268544 2.992969 22 C 4.481342 5.646977 6.067231 5.479326 4.284503 23 C 6.414989 7.602378 8.202076 7.777751 6.647835 24 C 6.527192 7.604974 7.972648 7.379550 6.293736 25 C 7.832835 8.820473 9.069079 8.415473 7.410150 26 C 8.945340 9.968692 10.312268 9.730794 8.717240 27 C 10.172097 11.131898 11.384943 10.759307 9.803873 28 C 10.416343 11.275120 11.357283 10.635682 9.762953 29 C 9.485164 10.280418 10.246953 9.451566 8.620888 30 C 8.160480 9.013479 9.047384 8.270082 7.369432 31 C 11.776206 12.586649 12.607994 11.866781 11.047581 32 H 5.000544 5.241976 5.486650 5.394428 5.087138 33 H 4.300746 5.449099 6.348526 6.246871 5.236280 34 H 1.083692 2.129983 3.399072 3.891683 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849429 4.837394 3.896471 2.686612 37 H 7.272353 8.465960 9.144920 8.791942 7.676548 38 H 8.983590 10.075363 10.557560 10.066586 9.009369 39 H 11.048920 12.032455 12.346682 11.765188 10.798689 40 H 9.907340 10.605314 10.431489 9.569862 8.831242 41 H 7.503727 8.288936 8.208072 7.354526 6.493001 42 H 4.066159 5.018156 5.097508 4.181088 2.926763 43 H 4.458998 5.692764 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691874 4.221585 32 H 6.597224 7.805641 9.842515 10.005946 11.351714 33 H 4.647219 5.271727 6.603621 7.213371 8.658348 34 H 3.873509 4.588193 6.223215 6.566521 7.935185 35 H 6.005754 7.061194 9.142929 8.881072 9.915819 36 H 1.085373 2.089673 4.455365 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202622 4.841460 2.712804 2.746673 2.167451 39 H 8.153621 6.872735 5.057060 4.651579 3.403775 40 H 6.954602 6.192074 5.917890 4.623392 3.405004 41 H 4.477395 3.778480 4.072635 2.667571 2.149537 42 H 2.693371 3.888242 6.088093 5.900043 7.096266 43 H 2.770793 3.486500 5.206097 5.384974 6.700186 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487274 13.738746 13.958785 12.959241 11.629360 33 H 9.507310 10.859008 11.417955 10.729574 9.360932 34 H 8.931292 10.212958 10.598121 9.781310 8.437593 35 H 11.153819 12.180456 12.100568 10.974778 9.830294 36 H 6.252465 7.325326 7.314266 6.223374 4.923587 37 H 2.884847 4.218158 5.266997 5.308221 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300274 9.451309 9.560330 8.541188 7.253273 43 H 7.709305 8.960027 9.317217 8.507820 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319469 0.000000 33 H 12.836657 4.164461 0.000000 34 H 11.984403 5.223662 3.852398 0.000000 35 H 13.307649 6.126661 7.329451 4.260472 0.000000 36 H 8.631987 6.781977 5.425846 4.510788 5.821476 37 H 6.598435 10.681438 7.212169 6.970586 10.069970 38 H 4.576431 12.486807 9.236105 8.839456 11.426844 39 H 2.672283 14.623201 11.575147 11.020830 13.142656 40 H 2.674148 13.303347 11.360270 10.304009 11.101891 41 H 4.593631 10.882862 8.935068 7.895909 8.978527 42 H 10.884162 4.586841 3.829284 4.541551 6.136274 43 H 10.692071 5.131896 2.758261 4.519567 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607694 2.210973 0.000000 39 H 8.326294 4.658963 2.450570 0.000000 40 H 6.547987 6.333945 4.960910 4.306049 0.000000 41 H 4.115011 4.805204 4.303146 4.959297 2.478228 42 H 2.668505 7.061964 8.473729 10.384839 8.879262 43 H 3.314899 6.033907 7.671978 9.782358 9.039699 41 42 43 41 H 0.000000 42 H 6.513190 0.000000 43 H 6.669764 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167495 0.0585084 0.0553870 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 2805.6466467870 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000058 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 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 0.000000189 0.000000089 0.000000223 2 9 -0.000001541 -0.000000437 0.000000714 3 9 -0.000000517 -0.000000177 -0.000000408 4 8 -0.000000568 -0.000000121 -0.000000019 5 1 -0.000000583 -0.000000179 0.000000268 6 7 -0.000001506 -0.000000490 -0.000000745 7 7 -0.000001206 -0.000000453 -0.000000780 8 7 -0.000000999 -0.000000319 -0.000000703 9 7 0.000000527 0.000000148 0.000000061 10 7 0.000002565 0.000000828 0.000000490 11 6 -0.000001546 -0.000000577 -0.000000840 12 6 -0.000001144 -0.000000372 -0.000000606 13 6 -0.000000579 -0.000000233 -0.000000638 14 6 -0.000000465 -0.000000217 -0.000000196 15 6 -0.000000778 -0.000000269 0.000000019 16 6 -0.000001019 -0.000000307 0.000000302 17 6 -0.000001254 -0.000000384 0.000000458 18 6 -0.000001291 -0.000000419 0.000000311 19 6 -0.000001017 -0.000000137 -0.000000002 20 6 -0.000000767 -0.000000356 -0.000000137 21 6 -0.000000129 -0.000000004 -0.000000132 22 6 0.000000149 0.000000019 0.000000055 23 6 0.000000671 0.000000208 0.000000241 24 6 0.000000810 0.000000275 0.000000172 25 6 0.000001146 0.000000385 0.000000260 26 6 0.000001433 0.000000467 0.000000437 27 6 0.000001788 0.000000580 0.000000463 28 6 0.000001887 0.000000605 0.000000409 29 6 0.000001630 0.000000517 0.000000249 30 6 0.000001251 0.000000424 0.000000193 31 6 0.000002263 0.000000738 0.000000467 32 1 -0.000001801 -0.000000619 -0.000000915 33 1 -0.000001006 -0.000000357 -0.000000524 34 1 -0.000001070 -0.000000294 0.000000387 35 1 -0.000001427 -0.000000407 0.000000485 36 1 -0.000000058 -0.000000041 -0.000000231 37 1 0.000000792 0.000000282 0.000000393 38 1 0.000001357 0.000000473 0.000000484 39 1 0.000002013 0.000000666 0.000000562 40 1 0.000001690 0.000000541 0.000000196 41 1 0.000001045 0.000000323 0.000000106 42 1 -0.000000535 -0.000000225 -0.000000792 43 1 -0.000000401 -0.000000171 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 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 23 24 25 100 DE= 1.36D-12 DEPred=-5.37D-12 R=-2.54D-01 Trust test=-2.54D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00270 0.00318 0.00515 0.00659 Eigenvalues --- 0.01144 0.01484 0.01552 0.01706 0.01794 Eigenvalues --- 0.01802 0.01847 0.01943 0.02071 0.02077 Eigenvalues --- 0.02098 0.02133 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02190 0.02211 0.02220 0.02299 Eigenvalues --- 0.02399 0.02433 0.02486 0.02505 0.02544 Eigenvalues --- 0.02546 0.03939 0.04783 0.05044 0.05506 Eigenvalues --- 0.05896 0.06355 0.06669 0.07120 0.07385 Eigenvalues --- 0.07725 0.08493 0.09313 0.11231 0.12740 Eigenvalues --- 0.14982 0.15593 0.15805 0.15932 0.15960 Eigenvalues --- 0.15996 0.16005 0.16010 0.16062 0.16085 Eigenvalues --- 0.16239 0.16288 0.18874 0.21403 0.22068 Eigenvalues --- 0.22707 0.23016 0.23196 0.23610 0.23799 Eigenvalues --- 0.23850 0.24146 0.24227 0.24696 0.25017 Eigenvalues --- 0.25144 0.25300 0.25843 0.26286 0.26501 Eigenvalues --- 0.27709 0.28651 0.32043 0.33685 0.34269 Eigenvalues --- 0.34512 0.34673 0.34992 0.35238 0.35352 Eigenvalues --- 0.35366 0.35380 0.35452 0.35552 0.35840 Eigenvalues --- 0.35902 0.36042 0.36366 0.36726 0.40126 Eigenvalues --- 0.40805 0.40943 0.41350 0.42112 0.42594 Eigenvalues --- 0.43306 0.44143 0.44773 0.45720 0.45910 Eigenvalues --- 0.46692 0.46828 0.47069 0.47911 0.48736 Eigenvalues --- 0.49867 0.50722 0.51846 0.52443 0.52603 Eigenvalues --- 0.53755 0.54003 0.54525 0.55785 0.57419 Eigenvalues --- 0.60026 0.66463 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.26189639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.89348885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006381 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00001 -0.00001 1.84590 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00001 0.00001 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13748 -0.00000 0.00000 0.00001 0.00001 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00001 0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00001 0.00001 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00001 0.00001 1.16561 D39 -0.04181 -0.00000 0.00000 0.00001 0.00001 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 -0.00000 0.00000 0.00001 0.00001 2.00508 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17966 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01769 -0.00000 0.00000 0.00001 0.00001 1.01770 D45 0.10056 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00002 -0.00002 -1.94696 D48 1.20174 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23853 -0.00000 0.00000 -0.00002 -0.00002 2.23851 D50 -0.89598 -0.00000 0.00000 -0.00001 -0.00001 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00001 0.00001 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09277 -0.00000 0.00000 -0.00009 -0.00009 -3.09286 D80 0.04963 -0.00000 0.00000 -0.00009 -0.00009 0.04955 D81 0.05911 -0.00000 0.00000 -0.00009 -0.00009 0.05901 D82 -3.08168 -0.00000 0.00000 -0.00009 -0.00009 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.591289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357229 7.722669 2 9 0 -0.350058 7.417842 1.469984 3 9 0 2.952521 10.149519 4.814063 4 8 0 2.729998 5.925611 5.047771 5 1 0 1.785376 5.732425 4.980166 6 7 0 5.158020 6.088401 1.631707 7 7 0 4.905983 8.150197 2.525432 8 7 0 4.745918 7.199261 3.470930 9 7 0 1.882809 7.727773 8.746261 10 7 0 -0.105445 9.146822 15.942420 11 6 0 5.151548 7.433793 1.444379 12 6 0 4.894513 5.980131 2.920721 13 6 0 4.414284 7.548995 4.828286 14 6 0 2.914486 7.317069 5.135129 15 6 0 2.014347 8.094507 4.123226 16 6 0 1.193764 7.391082 3.236260 17 6 0 0.433750 8.105495 2.322847 18 6 0 0.417029 9.501029 2.306729 19 6 0 1.256508 10.198832 3.160287 20 6 0 2.045248 9.486299 4.024102 21 6 0 2.562821 7.842211 6.470925 22 6 0 2.206219 7.121747 7.593400 23 6 0 1.769309 5.504716 9.340530 24 6 0 1.643075 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069848 6.427779 12.128660 27 6 0 0.715852 6.893175 13.384860 28 6 0 0.558394 8.268921 13.596043 29 6 0 0.758909 9.171528 12.542654 30 6 0 1.112152 8.695784 11.291344 31 6 0 0.192347 8.753062 14.890455 32 1 0 5.339367 7.900555 0.486717 33 1 0 4.803779 5.067526 3.491685 34 1 0 1.168459 6.308334 3.198770 35 1 0 -0.298967 9.996170 1.650175 36 1 0 2.576854 8.920258 6.596042 37 1 0 1.618867 4.621665 9.947171 38 1 0 1.191234 5.359515 11.987048 39 1 0 0.562107 6.197523 14.202275 40 1 0 0.636621 10.236030 12.709974 41 1 0 1.268647 9.385525 10.469707 42 1 0 4.668212 8.597181 4.970393 43 1 0 4.999001 6.932076 5.514892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810327 5.668553 5.611087 4.194197 4.765881 7 N 6.490828 5.410756 3.612635 4.005731 4.648604 8 N 5.286666 5.479100 3.704633 2.858766 3.632383 9 N 2.601583 7.617477 4.740392 4.200517 4.263142 10 N 9.340414 14.577401 11.584338 11.709368 11.636337 11 C 7.241335 5.501689 4.854447 4.595971 5.169869 12 C 5.541091 5.628248 4.973919 3.035200 3.737566 13 C 4.252239 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523134 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393046 2.697774 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372411 6.592655 4.419034 4.366336 24 C 2.560235 8.511616 6.059291 4.890798 4.877583 25 C 3.989376 9.734739 7.067201 6.350158 6.313071 26 C 4.673063 10.798321 8.420162 7.290216 7.217788 27 C 6.051787 11.973960 9.437427 8.631339 8.551615 28 C 6.758064 12.189788 9.294712 9.125783 9.064913 29 C 6.313455 11.265400 8.093178 8.402049 8.370920 30 C 5.006615 10.011509 6.888794 7.019508 7.004692 31 C 8.181813 13.497632 10.540509 10.550478 10.482167 32 H 8.287288 5.793909 5.429622 5.613593 6.125579 33 H 4.976094 6.014424 5.567988 2.730985 3.430513 34 H 4.736629 2.554526 4.532852 2.450242 1.971200 35 H 8.040085 2.585122 4.539369 6.106369 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414108 9.141006 7.660588 5.190280 5.092412 38 H 4.382217 10.826862 8.803294 7.130345 7.041908 39 H 6.736183 12.823122 10.462833 9.411622 9.314505 40 H 7.149969 11.629837 8.228991 9.037217 9.019537 41 H 4.964070 9.353449 5.950247 6.595752 6.614168 42 H 4.915410 6.231111 2.319006 3.301507 4.064193 43 H 3.896829 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929411 6.025433 0.000000 10 N 15.551673 14.356992 13.522825 7.599444 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516560 12 C 1.320120 2.205804 1.345766 6.786865 14.303572 13 C 3.592297 2.430298 1.440386 4.668068 12.103924 14 C 4.337861 3.386839 2.477414 3.778004 11.369500 15 C 4.484954 3.304179 2.947616 4.639423 12.053805 16 C 4.470671 3.855140 3.565062 5.563115 12.892520 17 C 5.183153 4.477042 4.553477 6.595657 13.669962 18 C 5.880364 4.692897 5.039126 6.838167 13.650294 19 C 5.869753 4.233038 4.611931 6.140153 12.897463 20 C 5.192169 3.494993 3.581922 5.041585 12.115569 21 C 5.764455 4.599150 3.765538 2.377533 9.926271 22 C 6.732215 5.833586 4.842607 1.341995 8.896676 23 C 8.440972 7.955052 6.795874 2.303915 7.769465 24 C 8.857032 8.010930 6.990619 1.335865 6.853910 25 C 10.280155 9.321205 8.355438 2.435642 5.383634 26 C 11.270065 10.483541 9.437424 3.713692 4.829004 27 C 12.590359 11.707454 10.706126 4.855403 3.506361 28 C 13.002176 11.894286 11.008972 5.056412 2.591694 29 C 12.161687 10.889723 10.103577 4.214282 3.508009 30 C 10.792409 9.567237 8.752298 2.829913 4.828921 31 C 14.406691 13.246720 12.391726 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434048 33 H 2.151091 3.232174 2.132621 6.574158 13.991495 34 H 4.291929 4.220773 3.696760 5.770595 13.117944 35 H 6.711908 5.591528 6.048861 7.762745 14.318768 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155538 8.850869 7.639644 3.340623 7.706705 38 H 11.113045 10.540846 9.409820 4.073036 5.627614 39 H 13.384824 12.610743 11.561554 5.818420 3.488854 40 H 12.663881 11.238462 10.557852 4.853386 3.490808 41 H 10.203357 8.824270 8.115051 2.468927 5.647627 42 H 4.204845 2.496830 2.051490 4.771952 11.978117 43 H 3.976959 3.229449 2.076830 4.559116 11.819214 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769875 2.560154 1.561604 0.000000 16 C 4.344735 3.973147 3.596002 2.563604 1.398168 17 C 4.845670 4.977252 4.736198 3.832049 2.395783 18 C 5.237632 5.729012 5.113388 4.359682 2.798106 19 C 5.075541 5.575833 4.446954 3.866969 2.435109 20 C 4.529553 4.650696 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492420 1.477767 2.424080 22 C 6.825159 5.510367 3.564260 2.565715 3.609042 23 C 8.803981 7.155898 5.615632 4.720324 5.829865 24 C 9.012555 7.591865 5.670038 4.785937 5.750574 25 C 10.377630 9.017457 6.990922 6.156748 7.027543 26 C 11.481559 9.980711 8.107887 7.287181 8.231466 27 C 12.749225 11.304560 9.344702 8.548201 9.429059 28 C 13.017582 11.747468 9.605194 8.834267 9.585639 29 C 12.061787 10.948508 8.689410 7.934542 8.580376 30 C 10.717839 9.578537 7.347811 6.561117 7.249649 31 C 14.392050 13.155761 10.978241 10.229297 10.940137 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366122 4.164419 34 H 4.495503 3.750801 3.837961 2.795647 2.181871 35 H 6.026296 6.686934 6.189005 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870597 6.525841 5.665650 6.792303 38 H 11.451401 9.813141 8.150445 7.331467 8.366444 39 H 13.614523 12.086789 10.224354 9.433992 10.358319 40 H 12.455951 11.492250 9.143954 8.431328 8.956366 41 H 10.017121 9.040509 6.715170 5.953572 6.519250 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969571 4.268540 2.992966 22 C 4.481325 5.646958 6.067213 5.479315 4.284495 23 C 6.414962 7.602345 8.202046 7.777731 6.647823 24 C 6.527163 7.604938 7.972615 7.379527 6.293722 25 C 7.832802 8.820430 9.069037 8.415444 7.410133 26 C 8.945282 9.968616 10.312195 9.730744 8.717213 27 C 10.172039 11.131820 11.384867 10.759255 9.803845 28 C 10.416305 11.275069 11.357231 10.635644 9.762930 29 C 9.485149 10.280399 10.246932 9.451548 8.620874 30 C 8.160471 9.013468 9.047372 8.270071 7.369423 31 C 11.776166 12.586595 12.607938 11.866740 11.047556 32 H 5.000558 5.241990 5.486654 5.394422 5.087131 33 H 4.300740 5.449091 6.348515 6.246859 5.236269 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272325 8.465925 9.144888 8.791922 7.676536 38 H 8.983516 10.075265 10.557467 10.066526 9.009339 39 H 11.048848 12.032358 12.346588 11.765125 10.798655 40 H 9.907340 10.605316 10.431489 9.569857 8.831234 41 H 7.503744 8.288960 8.208095 7.354538 6.493003 42 H 4.066164 5.018160 5.097510 4.181087 2.926762 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019099 2.506596 1.400874 27 C 7.219034 5.984517 4.403884 3.775202 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805646 9.842529 10.005955 11.351723 33 H 4.647219 5.271737 6.603646 7.213393 8.658372 34 H 3.873503 4.588176 6.223186 6.566492 7.935152 35 H 6.005747 7.061175 9.142893 8.881033 9.915770 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943629 38 H 6.202632 4.841467 2.712805 2.746676 2.167452 39 H 8.153626 6.872737 5.057062 4.651581 3.403776 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088110 5.900059 7.096283 43 H 2.770798 3.486518 5.206129 5.385004 6.700219 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487302 13.738770 13.958791 12.959228 11.629347 33 H 9.507359 10.859054 11.417981 10.729578 9.360932 34 H 8.931233 10.212900 10.598084 9.781297 8.437586 35 H 11.153731 12.180364 12.100505 10.974754 9.830280 36 H 6.252470 7.325329 7.314263 6.223364 4.923577 37 H 2.884851 4.218163 5.267005 5.308230 4.319955 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874984 3.394885 2.145399 1.084122 42 H 8.300320 9.451352 9.560346 8.541175 7.253256 43 H 7.709376 8.960093 9.317250 8.507818 7.182316 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836684 4.164461 0.000000 34 H 11.984364 5.223684 3.852396 0.000000 35 H 13.307581 6.126666 7.329441 4.260471 0.000000 36 H 8.631982 6.781971 5.425843 4.510785 5.821471 37 H 6.598444 10.681453 7.212195 6.970556 10.069933 38 H 4.576430 12.486854 9.236176 8.839378 11.426733 39 H 2.672283 14.623237 11.575207 11.020756 13.142541 40 H 2.674149 13.303319 11.360260 10.304011 11.101892 41 H 4.593630 10.882830 8.935047 7.895928 8.978555 42 H 10.884177 4.586839 3.829285 4.541558 6.136276 43 H 10.692104 5.131895 2.758265 4.519572 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210970 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547971 6.333955 4.960909 4.306049 0.000000 41 H 4.114992 4.805212 4.303147 4.959296 2.478227 42 H 2.668500 7.061980 8.473802 10.384898 8.879227 43 H 3.314898 6.033938 7.672082 9.782444 9.039673 41 42 43 41 H 0.000000 42 H 6.513140 0.000000 43 H 6.669719 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471596979 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000090 -0.000052 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3306 2515. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0070 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 0.000000185 0.000000067 0.000000224 2 9 -0.000001509 -0.000000417 0.000000703 3 9 -0.000000529 -0.000000215 -0.000000461 4 8 -0.000000474 -0.000000232 -0.000000051 5 1 -0.000000623 -0.000000144 0.000000274 6 7 -0.000001513 -0.000000516 -0.000000761 7 7 -0.000001201 -0.000000481 -0.000000842 8 7 -0.000000978 -0.000000376 -0.000000711 9 7 0.000000543 0.000000160 0.000000007 10 7 0.000002588 0.000000814 0.000000457 11 6 -0.000001558 -0.000000472 -0.000000830 12 6 -0.000001108 -0.000000361 -0.000000536 13 6 -0.000000653 -0.000000266 -0.000000588 14 6 -0.000000542 -0.000000003 -0.000000227 15 6 -0.000000682 -0.000000429 0.000000126 16 6 -0.000001070 -0.000000256 0.000000242 17 6 -0.000001308 -0.000000324 0.000000443 18 6 -0.000001234 -0.000000460 0.000000287 19 6 -0.000001037 -0.000000274 0.000000028 20 6 -0.000000771 -0.000000159 -0.000000118 21 6 -0.000000127 -0.000000097 -0.000000207 22 6 0.000000180 0.000000122 0.000000123 23 6 0.000000610 0.000000230 0.000000262 24 6 0.000000700 0.000000226 0.000000303 25 6 0.000001207 0.000000409 0.000000254 26 6 0.000001461 0.000000488 0.000000350 27 6 0.000001818 0.000000612 0.000000459 28 6 0.000001919 0.000000568 0.000000313 29 6 0.000001596 0.000000534 0.000000256 30 6 0.000001267 0.000000336 0.000000150 31 6 0.000002196 0.000000803 0.000000612 32 1 -0.000001789 -0.000000629 -0.000000938 33 1 -0.000001012 -0.000000363 -0.000000507 34 1 -0.000001078 -0.000000316 0.000000400 35 1 -0.000001462 -0.000000412 0.000000488 36 1 -0.000000066 -0.000000020 -0.000000219 37 1 0.000000809 0.000000276 0.000000439 38 1 0.000001410 0.000000432 0.000000434 39 1 0.000002021 0.000000662 0.000000588 40 1 0.000001668 0.000000547 0.000000209 41 1 0.000001027 0.000000333 0.000000088 42 1 -0.000000490 -0.000000204 -0.000000786 43 1 -0.000000392 -0.000000194 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002588 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 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 23 24 25 101 DE= -2.50D-11 DEPred=-1.59D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00067 0.00262 0.00335 0.00517 0.00679 Eigenvalues --- 0.01147 0.01495 0.01554 0.01706 0.01799 Eigenvalues --- 0.01812 0.01849 0.01947 0.02071 0.02077 Eigenvalues --- 0.02097 0.02132 0.02138 0.02146 0.02179 Eigenvalues --- 0.02187 0.02190 0.02211 0.02220 0.02295 Eigenvalues --- 0.02399 0.02433 0.02486 0.02505 0.02542 Eigenvalues --- 0.02548 0.03957 0.04787 0.05041 0.05507 Eigenvalues --- 0.05919 0.06366 0.06676 0.07116 0.07389 Eigenvalues --- 0.07738 0.08493 0.09331 0.11223 0.12737 Eigenvalues --- 0.14978 0.15624 0.15812 0.15931 0.15968 Eigenvalues --- 0.15996 0.16006 0.16011 0.16061 0.16086 Eigenvalues --- 0.16241 0.16311 0.18936 0.21431 0.22068 Eigenvalues --- 0.22712 0.23015 0.23194 0.23619 0.23838 Eigenvalues --- 0.23863 0.24147 0.24243 0.24705 0.25019 Eigenvalues --- 0.25149 0.25304 0.25845 0.26279 0.26526 Eigenvalues --- 0.27705 0.28659 0.32052 0.33640 0.34291 Eigenvalues --- 0.34501 0.34714 0.34992 0.35240 0.35352 Eigenvalues --- 0.35367 0.35380 0.35452 0.35553 0.35846 Eigenvalues --- 0.35906 0.36045 0.36527 0.36738 0.40171 Eigenvalues --- 0.40865 0.40933 0.41340 0.42117 0.42596 Eigenvalues --- 0.43306 0.44213 0.44767 0.45722 0.45938 Eigenvalues --- 0.46689 0.46833 0.47071 0.47915 0.48782 Eigenvalues --- 0.49868 0.50777 0.51871 0.52446 0.52625 Eigenvalues --- 0.53832 0.54033 0.54530 0.55798 0.57425 Eigenvalues --- 0.60026 0.66383 1.26660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.69888422D-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: 0.62898 0.37102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 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2.60904 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 -0.00000 -0.00000 -0.00000 -0.00000 1.95703 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2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 -0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00001 -0.00000 0.00000 0.10055 D46 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00001 -0.00000 0.00001 -1.94695 D48 1.20173 0.00000 0.00000 -0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00001 -0.00000 0.00000 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 -0.00000 0.00000 -0.00000 3.06095 D55 0.05278 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09286 0.00000 0.00003 0.00000 0.00003 -3.09282 D80 0.04955 0.00000 0.00003 0.00000 0.00003 0.04958 D81 0.05901 0.00000 0.00003 -0.00000 0.00003 0.05905 D82 -3.08177 0.00000 0.00003 0.00000 0.00003 -3.08174 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.636167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357230 7.722665 2 9 0 -0.350049 7.417860 1.469968 3 9 0 2.952525 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785362 5.732431 4.980161 6 7 0 5.158024 6.088388 1.631716 7 7 0 4.905984 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146817 15.942426 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894514 5.980121 2.920730 13 6 0 4.414279 7.548989 4.828290 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236251 17 6 0 0.433757 8.105509 2.322837 18 6 0 0.417040 9.501043 2.306721 19 6 0 1.256518 10.198842 3.160284 20 6 0 2.045253 9.486304 4.024101 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069886 6.427781 12.128668 27 6 0 0.715894 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596046 29 6 0 0.758875 9.171523 12.542648 30 6 0 1.112115 8.695781 11.291337 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339374 7.900540 0.486723 33 1 0 4.803778 5.067517 3.491695 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298952 9.996187 1.650166 36 1 0 2.576848 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191304 5.359520 11.987062 39 1 0 0.562181 6.197524 14.202292 40 1 0 0.636559 10.236024 12.709963 41 1 0 1.268580 9.385521 10.469693 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998991 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060334 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810323 5.668556 5.611092 4.194196 4.765883 7 N 6.490823 5.410749 3.612638 4.005728 4.648602 8 N 5.286661 5.479100 3.704636 2.858765 3.632384 9 N 2.601584 7.617485 4.740392 4.200518 4.263143 10 N 9.340413 14.577420 11.584341 11.709369 11.636339 11 C 7.241330 5.501685 4.854451 4.595968 5.169868 12 C 5.541087 5.628254 4.973924 3.035202 3.737571 13 C 4.252235 5.830467 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027748 2.346025 3.632033 2.790912 2.478379 17 C 6.311338 1.347070 4.090036 4.177303 3.810473 18 C 7.048744 2.372390 3.624359 5.064262 4.818924 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642177 4.177210 2.860999 2.989368 23 C 1.680854 8.372422 6.592654 4.419034 4.366338 24 C 2.560235 8.511627 6.059291 4.890798 4.877585 25 C 3.989375 9.734753 7.067201 6.350158 6.313073 26 C 4.673061 10.798350 8.420160 7.290216 7.217796 27 C 6.051785 11.973989 9.437426 8.631339 8.551621 28 C 6.758063 12.189805 9.294714 9.125784 9.064915 29 C 6.313454 11.265402 8.093182 8.402050 8.370917 30 C 5.006614 10.011508 6.888797 7.019508 7.004688 31 C 8.181812 13.497650 10.540511 10.550478 10.482169 32 H 8.287284 5.793901 5.429627 5.613589 6.125576 33 H 4.976090 6.014435 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141017 7.660588 5.190281 5.092414 38 H 4.382215 10.826902 8.803289 7.130344 7.041920 39 H 6.736182 12.823161 10.462831 9.411622 9.314515 40 H 7.149969 11.629829 8.228997 9.037218 9.019531 41 H 4.964070 9.353432 5.950253 6.595752 6.614159 42 H 4.915407 6.231111 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303566 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053812 16 C 4.470673 3.855134 3.565062 5.563121 12.892531 17 C 5.183158 4.477037 4.553478 6.595663 13.669977 18 C 5.880372 4.692896 5.039129 6.838172 13.650308 19 C 5.869761 4.233039 4.611936 6.140157 12.897474 20 C 5.192175 3.494994 3.581925 5.041587 12.115576 21 C 5.764456 4.599149 3.765538 2.377534 9.926273 22 C 6.732214 5.833584 4.842605 1.341995 8.896677 23 C 8.440967 7.955047 6.795868 2.303915 7.769463 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383634 26 C 11.270052 10.483529 9.437410 3.713691 4.829004 27 C 12.590347 11.707443 10.706114 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291929 4.220765 3.696758 5.770601 13.117956 35 H 6.711916 5.591528 6.048865 7.762750 14.318785 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155532 8.850864 7.639638 3.340623 7.706702 38 H 11.113025 10.540827 9.409798 4.073034 5.627615 39 H 13.384807 12.610728 11.561536 5.818419 3.488854 40 H 12.663889 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115064 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978113 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973152 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529556 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829868 24 C 9.012551 7.591860 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156748 7.027548 26 C 11.481547 9.980697 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429068 28 C 13.017579 11.747462 9.605188 8.834267 9.585645 29 C 12.061791 10.948510 8.689414 7.934545 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229298 10.940143 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495496 3.750805 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627319 7.870591 6.525836 5.665650 6.792306 38 H 11.451382 9.813119 8.150421 7.331463 8.366455 39 H 13.614508 12.086770 10.224335 9.433990 10.358330 40 H 12.455961 11.492257 9.143964 8.431331 8.956366 41 H 10.017133 9.040520 6.715184 5.953576 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067216 5.479316 4.284497 23 C 6.414969 7.602353 8.202052 7.777735 6.647826 24 C 6.527171 7.604947 7.972622 7.379532 6.293725 25 C 7.832811 8.820441 9.069047 8.415450 7.410137 26 C 8.945300 9.968639 10.312216 9.730758 8.717220 27 C 10.172057 11.131843 11.384888 10.759269 9.803853 28 C 10.416315 11.275083 11.357244 10.635653 9.762936 29 C 9.485151 10.280401 10.246934 9.451550 8.620877 30 C 8.160471 9.013467 9.047370 8.270071 7.369424 31 C 11.776177 12.586610 12.607952 11.866750 11.047563 32 H 5.000552 5.241985 5.486654 5.394426 5.087133 33 H 4.300749 5.449102 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272332 8.465934 9.144895 8.791926 7.676539 38 H 8.983539 10.075296 10.557496 10.066544 9.009348 39 H 11.048871 12.032388 12.346616 11.765143 10.798665 40 H 9.907337 10.605311 10.431483 9.569854 8.831235 41 H 7.503734 8.288946 8.208080 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.459000 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005952 11.351720 33 H 4.647221 5.271736 6.603640 7.213388 8.658365 34 H 3.873504 4.588181 6.223194 6.566500 7.935162 35 H 6.005748 7.061178 9.142900 8.881041 9.915781 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088106 5.900054 7.096277 43 H 2.770797 3.486513 5.206119 5.384995 6.700209 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507343 10.859039 11.417973 10.729579 9.360934 34 H 8.931252 10.212918 10.598094 9.781299 8.437586 35 H 11.153755 12.180390 12.100520 10.974755 9.830278 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560341 8.541181 7.253263 43 H 7.709352 8.960071 9.317240 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984376 5.223675 3.852405 0.000000 35 H 13.307597 6.126668 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681448 7.212189 6.970564 10.069940 38 H 4.576431 12.486836 9.236152 8.839404 11.426766 39 H 2.672284 14.623224 11.575187 11.020780 13.142575 40 H 2.674148 13.303329 11.360265 10.304008 11.101884 41 H 4.593631 10.882842 8.935057 7.895918 8.978538 42 H 10.884172 4.586840 3.829284 4.541556 6.136278 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061976 8.473776 10.384877 8.879241 43 H 3.314898 6.033929 7.672045 9.782414 9.039684 41 42 43 41 H 0.000000 42 H 6.513159 0.000000 43 H 6.669737 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469777339 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000034 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2515 1780. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 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 0.000000203 0.000000086 0.000000126 2 9 -0.000001543 -0.000000436 0.000000708 3 9 -0.000000573 -0.000000228 -0.000000479 4 8 -0.000000580 -0.000000187 -0.000000015 5 1 -0.000000548 -0.000000151 0.000000270 6 7 -0.000001511 -0.000000546 -0.000000710 7 7 -0.000001216 -0.000000448 -0.000000822 8 7 -0.000000962 -0.000000339 -0.000000723 9 7 0.000000529 0.000000201 -0.000000001 10 7 0.000002551 0.000000849 0.000000542 11 6 -0.000001544 -0.000000483 -0.000000803 12 6 -0.000001159 -0.000000415 -0.000000599 13 6 -0.000000578 -0.000000213 -0.000000623 14 6 -0.000000520 -0.000000184 -0.000000135 15 6 -0.000000799 -0.000000154 -0.000000042 16 6 -0.000001011 -0.000000304 0.000000320 17 6 -0.000001279 -0.000000370 0.000000441 18 6 -0.000001240 -0.000000316 0.000000338 19 6 -0.000000972 -0.000000410 0.000000055 20 6 -0.000000771 -0.000000232 -0.000000126 21 6 -0.000000117 -0.000000041 -0.000000147 22 6 0.000000196 0.000000077 -0.000000010 23 6 0.000000645 0.000000186 0.000000318 24 6 0.000000775 0.000000253 0.000000258 25 6 0.000001153 0.000000391 0.000000282 26 6 0.000001421 0.000000455 0.000000467 27 6 0.000001777 0.000000738 0.000000499 28 6 0.000001866 0.000000654 0.000000469 29 6 0.000001597 0.000000429 0.000000377 30 6 0.000001247 0.000000453 0.000000236 31 6 0.000002337 0.000000634 0.000000194 32 1 -0.000001796 -0.000000622 -0.000000925 33 1 -0.000001008 -0.000000346 -0.000000526 34 1 -0.000001067 -0.000000311 0.000000388 35 1 -0.000001437 -0.000000415 0.000000477 36 1 -0.000000060 -0.000000057 -0.000000231 37 1 0.000000787 0.000000244 0.000000436 38 1 0.000001374 0.000000445 0.000000453 39 1 0.000002012 0.000000664 0.000000542 40 1 0.000001700 0.000000513 0.000000180 41 1 0.000001053 0.000000331 0.000000080 42 1 -0.000000525 -0.000000224 -0.000000795 43 1 -0.000000403 -0.000000173 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000031 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 23 24 25 102 DE= 6.37D-12 DEPred=-5.64D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00080 0.00282 0.00310 0.00514 0.00663 Eigenvalues --- 0.01141 0.01480 0.01551 0.01707 0.01793 Eigenvalues --- 0.01803 0.01848 0.01945 0.02072 0.02077 Eigenvalues --- 0.02100 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02187 0.02191 0.02211 0.02220 0.02305 Eigenvalues --- 0.02401 0.02432 0.02483 0.02506 0.02545 Eigenvalues --- 0.02550 0.03940 0.04795 0.05041 0.05507 Eigenvalues --- 0.05886 0.06336 0.06678 0.07111 0.07394 Eigenvalues --- 0.07712 0.08492 0.09306 0.11300 0.12747 Eigenvalues --- 0.15032 0.15587 0.15783 0.15932 0.15958 Eigenvalues --- 0.15996 0.16006 0.16011 0.16061 0.16083 Eigenvalues --- 0.16239 0.16277 0.18894 0.21422 0.22069 Eigenvalues --- 0.22709 0.23017 0.23212 0.23590 0.23790 Eigenvalues --- 0.23847 0.24149 0.24222 0.24679 0.25015 Eigenvalues --- 0.25139 0.25307 0.25841 0.26256 0.26535 Eigenvalues --- 0.27718 0.28713 0.32048 0.33696 0.34251 Eigenvalues --- 0.34481 0.34591 0.34990 0.35235 0.35354 Eigenvalues --- 0.35368 0.35380 0.35452 0.35551 0.35844 Eigenvalues --- 0.35899 0.36037 0.36259 0.36689 0.40092 Eigenvalues --- 0.40764 0.40915 0.41327 0.42130 0.42600 Eigenvalues --- 0.43298 0.44092 0.44784 0.45721 0.45916 Eigenvalues --- 0.46691 0.46825 0.47071 0.47938 0.48733 Eigenvalues --- 0.49874 0.50732 0.51862 0.52394 0.52580 Eigenvalues --- 0.53671 0.53991 0.54528 0.55816 0.57405 Eigenvalues --- 0.60055 0.66634 1.26630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.24327659D-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: 0.39931 0.60069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001447 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 3.34341 -0.00000 -0.00000 0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 -0.00000 0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 -0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92593 0.00000 -0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 -0.00000 -0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 -0.00000 0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 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0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 -0.00000 -0.00000 0.10054 D46 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 -0.00000 -0.00000 -1.94696 D48 1.20173 -0.00000 -0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 -0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 0.00000 3.06095 D55 0.05279 0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12599 0.00000 -0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 -0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 -0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 -0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000014 0.000004 NO Predicted change in Energy=-6.158566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357229 7.722667 2 9 0 -0.350056 7.417849 1.469979 3 9 0 2.952523 10.149519 4.814062 4 8 0 2.729994 5.925612 5.047769 5 1 0 1.785372 5.732427 4.980163 6 7 0 5.158025 6.088395 1.631711 7 7 0 4.905981 8.150193 2.525433 8 7 0 4.745920 7.199257 3.470932 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105439 9.146820 15.942422 11 6 0 5.151549 7.433787 1.444382 12 6 0 4.894518 5.980127 2.920726 13 6 0 4.414283 7.548992 4.828288 14 6 0 2.914484 7.317070 5.135128 15 6 0 2.014348 8.094509 4.123225 16 6 0 1.193764 7.391086 3.236257 17 6 0 0.433751 8.105501 2.322845 18 6 0 0.417031 9.501035 2.306728 19 6 0 1.256511 10.198836 3.160288 20 6 0 2.045250 9.486301 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206214 7.121748 7.593399 23 6 0 1.769303 5.504716 9.340529 24 6 0 1.643071 6.851369 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069861 6.427780 12.128662 27 6 0 0.715867 6.893175 13.384863 28 6 0 0.558396 8.268920 13.596044 29 6 0 0.758897 9.171526 12.542652 30 6 0 1.112138 8.695783 11.291341 31 6 0 0.192351 8.753061 14.890456 32 1 0 5.339367 7.900547 0.486718 33 1 0 4.803786 5.067523 3.491691 34 1 0 1.168458 6.308338 3.198766 35 1 0 -0.298965 9.996177 1.650175 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618860 4.621666 9.947170 38 1 0 1.191259 5.359517 11.987052 39 1 0 0.562134 6.197523 14.202280 40 1 0 0.636599 10.236028 12.709970 41 1 0 1.268622 9.385524 10.469702 42 1 0 4.668213 8.597179 4.970395 43 1 0 4.998998 6.932072 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060329 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668559 5.611089 4.194196 4.765882 7 N 6.490826 5.410753 3.612635 4.005728 4.648601 8 N 5.286664 5.479103 3.704634 2.858766 3.632384 9 N 2.601584 7.617479 4.740393 4.200518 4.263142 10 N 9.340413 14.577406 11.584340 11.709369 11.636338 11 C 7.241332 5.501688 4.854448 4.595968 5.169867 12 C 5.541090 5.628257 4.973922 3.035202 3.737570 13 C 4.252237 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463949 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478378 17 C 6.311333 1.347070 4.090036 4.177303 3.810472 18 C 7.048740 2.372390 3.624359 5.064262 4.818923 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989367 23 C 1.680854 8.372413 6.592655 4.419034 4.366337 24 C 2.560235 8.511618 6.059291 4.890799 4.877584 25 C 3.989376 9.734742 7.067202 6.350158 6.313072 26 C 4.673062 10.798329 8.420162 7.290216 7.217791 27 C 6.051786 11.973969 9.437427 8.631339 8.551617 28 C 6.758064 12.189793 9.294714 9.125784 9.064914 29 C 6.313454 11.265400 8.093180 8.402050 8.370919 30 C 5.006615 10.011507 6.888796 7.019509 7.004690 31 C 8.181813 13.497637 10.540511 10.550478 10.482168 32 H 8.287286 5.793905 5.429623 5.613589 6.125576 33 H 4.976094 6.014436 5.567991 2.730990 3.430521 34 H 4.736630 2.554526 4.532852 2.450242 1.971201 35 H 8.040084 2.585122 4.539369 6.106368 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141008 7.660588 5.190281 5.092413 38 H 4.382215 10.826874 8.803292 7.130345 7.041912 39 H 6.736182 12.823134 10.462833 9.411622 9.314508 40 H 7.149969 11.629833 8.228994 9.037218 9.019535 41 H 4.964070 9.353441 5.950250 6.595753 6.614165 42 H 4.915409 6.231112 2.319007 3.301507 4.064194 43 H 3.896827 6.723816 3.877008 2.525776 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929409 6.025432 0.000000 10 N 15.551671 14.356991 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303569 13 C 3.592297 2.430298 1.440386 4.668066 12.103922 14 C 4.337861 3.386836 2.477414 3.778004 11.369500 15 C 4.484957 3.304177 2.947617 4.639423 12.053808 16 C 4.470675 3.855136 3.565064 5.563116 12.892523 17 C 5.183160 4.477040 4.553480 6.595657 13.669966 18 C 5.880373 4.692897 5.039130 6.838166 13.650297 19 C 5.869760 4.233039 4.611935 6.140153 12.897465 20 C 5.192174 3.494993 3.581924 5.041585 12.115571 21 C 5.764456 4.599148 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842606 1.341995 8.896676 23 C 8.440970 7.955050 6.795872 2.303915 7.769464 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321203 8.355436 2.435642 5.383634 26 C 11.270059 10.483536 9.437418 3.713692 4.829004 27 C 12.590354 11.707449 10.706121 4.855403 3.506361 28 C 13.002174 11.894285 11.008970 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828921 31 C 14.406689 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991492 34 H 4.291932 4.220769 3.696761 5.770596 13.117948 35 H 6.711918 5.591529 6.048866 7.762744 14.318770 36 H 6.271082 4.752651 4.175285 2.554831 9.726297 37 H 9.155536 8.850867 7.639642 3.340623 7.706703 38 H 11.113036 10.540838 9.409811 4.073035 5.627614 39 H 13.384817 12.610737 11.561547 5.818419 3.488854 40 H 12.663884 11.238466 10.557855 4.853387 3.490808 41 H 10.203362 8.824275 8.115056 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771951 11.978115 43 H 3.976958 3.229451 2.076829 4.559113 11.819209 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344734 3.973154 3.596003 2.563604 1.398168 17 C 4.845670 4.977260 4.736199 3.832049 2.395783 18 C 5.237635 5.729021 5.113390 4.359682 2.798106 19 C 5.075545 5.575840 4.446956 3.866969 2.435109 20 C 4.529555 4.650702 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803979 7.155896 5.615630 4.720324 5.829865 24 C 9.012553 7.591863 5.670036 4.785938 5.750575 25 C 10.377628 9.017455 6.990919 6.156748 7.027544 26 C 11.481554 9.980705 8.107881 7.287180 8.231468 27 C 12.749221 11.304554 9.344697 8.548201 9.429061 28 C 13.017580 11.747465 9.605192 8.834267 9.585641 29 C 12.061788 10.948509 8.689412 7.934543 8.580377 30 C 10.717840 9.578538 7.347812 6.561118 7.249649 31 C 14.392048 13.155759 10.978239 10.229297 10.940139 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495500 3.750807 3.837961 2.795647 2.181871 35 H 6.026301 6.686944 6.189008 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627322 7.870595 6.525840 5.665650 6.792303 38 H 11.451393 9.813132 8.150435 7.331465 8.366447 39 H 13.614517 12.086781 10.224346 9.433991 10.358322 40 H 12.455955 11.492253 9.143958 8.431330 8.956366 41 H 10.017126 9.040514 6.715175 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268539 2.992966 22 C 4.481325 5.646958 6.067213 5.479314 4.284495 23 C 6.414964 7.602346 8.202046 7.777730 6.647823 24 C 6.527165 7.604940 7.972615 7.379527 6.293722 25 C 7.832804 8.820432 9.069038 8.415444 7.410133 26 C 8.945287 9.968622 10.312200 9.730747 8.717214 27 C 10.172045 11.131827 11.384872 10.759258 9.803847 28 C 10.416308 11.275073 11.357233 10.635645 9.762931 29 C 9.485149 10.280398 10.246930 9.451547 8.620874 30 C 8.160470 9.013466 9.047369 8.270069 7.369422 31 C 11.776169 12.586599 12.607941 11.866742 11.047558 32 H 5.000555 5.241988 5.486656 5.394425 5.087132 33 H 4.300750 5.449102 6.348526 6.246868 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837389 3.896468 2.686610 37 H 7.272327 8.465927 9.144888 8.791922 7.676537 38 H 8.983523 10.075274 10.557475 10.066530 9.009341 39 H 11.048855 12.032367 12.346595 11.765129 10.798658 40 H 9.907339 10.605313 10.431485 9.569854 8.831234 41 H 7.503740 8.288954 8.208087 7.354533 6.493001 42 H 4.066165 5.018162 5.097512 4.181090 2.926764 43 H 4.459001 5.692767 6.155187 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842526 10.005953 11.351721 33 H 4.647221 5.271738 6.603645 7.213392 8.658370 34 H 3.873503 4.588177 6.223188 6.566494 7.935155 35 H 6.005746 7.061173 9.142893 8.881032 9.915770 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192070 5.917893 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770798 3.486516 5.206126 5.385001 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487297 13.738766 13.958790 12.959230 11.629349 33 H 9.507353 10.859049 11.417978 10.729579 9.360934 34 H 8.931239 10.212906 10.598087 9.781298 8.437585 35 H 11.153736 12.180370 12.100507 10.974751 9.830276 36 H 6.252469 7.325328 7.314263 6.223365 4.923578 37 H 2.884849 4.218161 5.267004 5.308229 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300314 9.451346 9.560343 8.541177 7.253258 43 H 7.709367 8.960085 9.317246 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836681 4.164461 0.000000 34 H 11.984368 5.223679 3.852407 0.000000 35 H 13.307583 6.126670 7.329453 4.260471 0.000000 36 H 8.631983 6.781971 5.425845 4.510785 5.821470 37 H 6.598442 10.681450 7.212194 6.970558 10.069932 38 H 4.576430 12.486846 9.236166 8.839387 11.426741 39 H 2.672284 14.623231 11.575199 11.020764 13.142549 40 H 2.674148 13.303323 11.360262 10.304010 11.101886 41 H 4.593630 10.882834 8.935052 7.895924 8.978545 42 H 10.884175 4.586840 3.829284 4.541558 6.136279 43 H 10.692100 5.131896 2.758261 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114995 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061979 8.473791 10.384890 8.879232 43 H 3.314898 6.033935 7.672067 9.782432 9.039677 41 42 43 41 H 0.000000 42 H 6.513147 0.000000 43 H 6.669726 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6470637930 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 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 0.000000183 0.000000055 0.000000191 2 9 -0.000001519 -0.000000419 0.000000734 3 9 -0.000000537 -0.000000192 -0.000000440 4 8 -0.000000549 -0.000000170 -0.000000012 5 1 -0.000000582 -0.000000165 0.000000264 6 7 -0.000001508 -0.000000520 -0.000000667 7 7 -0.000001225 -0.000000393 -0.000000839 8 7 -0.000000971 -0.000000379 -0.000000670 9 7 0.000000503 0.000000140 0.000000109 10 7 0.000002565 0.000000832 0.000000501 11 6 -0.000001532 -0.000000546 -0.000000831 12 6 -0.000001154 -0.000000419 -0.000000675 13 6 -0.000000593 -0.000000213 -0.000000618 14 6 -0.000000491 -0.000000178 -0.000000166 15 6 -0.000000773 -0.000000238 -0.000000008 16 6 -0.000001046 -0.000000302 0.000000272 17 6 -0.000001288 -0.000000386 0.000000431 18 6 -0.000001267 -0.000000396 0.000000321 19 6 -0.000000996 -0.000000270 0.000000027 20 6 -0.000000769 -0.000000262 -0.000000125 21 6 -0.000000120 -0.000000065 -0.000000128 22 6 0.000000186 0.000000071 0.000000020 23 6 0.000000645 0.000000239 0.000000296 24 6 0.000000795 0.000000270 0.000000196 25 6 0.000001155 0.000000371 0.000000270 26 6 0.000001451 0.000000482 0.000000383 27 6 0.000001821 0.000000543 0.000000456 28 6 0.000001894 0.000000614 0.000000369 29 6 0.000001614 0.000000547 0.000000214 30 6 0.000001250 0.000000381 0.000000194 31 6 0.000002245 0.000000756 0.000000513 32 1 -0.000001798 -0.000000619 -0.000000914 33 1 -0.000001007 -0.000000337 -0.000000522 34 1 -0.000001064 -0.000000311 0.000000393 35 1 -0.000001430 -0.000000410 0.000000475 36 1 -0.000000063 -0.000000030 -0.000000238 37 1 0.000000797 0.000000292 0.000000396 38 1 0.000001389 0.000000477 0.000000477 39 1 0.000002025 0.000000667 0.000000585 40 1 0.000001670 0.000000539 0.000000202 41 1 0.000001025 0.000000327 0.000000095 42 1 -0.000000526 -0.000000211 -0.000000794 43 1 -0.000000405 -0.000000174 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 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 23 24 25 103 DE= 5.00D-12 DEPred=-6.16D-12 R=-8.12D-01 Trust test=-8.12D-01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00262 0.00334 0.00517 0.00683 Eigenvalues --- 0.01147 0.01491 0.01554 0.01706 0.01799 Eigenvalues --- 0.01815 0.01848 0.01954 0.02072 0.02077 Eigenvalues --- 0.02099 0.02131 0.02138 0.02146 0.02179 Eigenvalues --- 0.02186 0.02190 0.02211 0.02220 0.02298 Eigenvalues --- 0.02403 0.02433 0.02488 0.02506 0.02545 Eigenvalues --- 0.02552 0.03967 0.04807 0.05036 0.05509 Eigenvalues --- 0.05933 0.06343 0.06693 0.07059 0.07396 Eigenvalues --- 0.07728 0.08492 0.09333 0.11278 0.12734 Eigenvalues --- 0.14993 0.15625 0.15801 0.15931 0.15970 Eigenvalues --- 0.15996 0.16006 0.16011 0.16062 0.16086 Eigenvalues --- 0.16234 0.16318 0.18991 0.21475 0.22068 Eigenvalues --- 0.22716 0.23018 0.23206 0.23623 0.23823 Eigenvalues --- 0.23852 0.24149 0.24245 0.24709 0.25016 Eigenvalues --- 0.25148 0.25307 0.25842 0.26279 0.26549 Eigenvalues --- 0.27721 0.28735 0.32018 0.33713 0.34302 Eigenvalues --- 0.34485 0.34611 0.34989 0.35241 0.35354 Eigenvalues --- 0.35367 0.35381 0.35452 0.35554 0.35847 Eigenvalues --- 0.35910 0.36060 0.36401 0.36672 0.40182 Eigenvalues --- 0.40789 0.40901 0.41343 0.42119 0.42598 Eigenvalues --- 0.43303 0.44135 0.44768 0.45719 0.45920 Eigenvalues --- 0.46690 0.46824 0.47067 0.47961 0.48762 Eigenvalues --- 0.49885 0.50658 0.51848 0.52382 0.52634 Eigenvalues --- 0.53666 0.53945 0.54515 0.55812 0.57386 Eigenvalues --- 0.60071 0.66721 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.01152121D-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: 0.66341 0.33659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000528 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92592 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 0.00000 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 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0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 0.00000 0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 -0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 -0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D76 3.13502 -0.00000 -0.00000 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-0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.193988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357230 7.722666 2 9 0 -0.350053 7.417853 1.469974 3 9 0 2.952523 10.149520 4.814063 4 8 0 2.729990 5.925613 5.047769 5 1 0 1.785368 5.732429 4.980163 6 7 0 5.158024 6.088393 1.631714 7 7 0 4.905983 8.150191 2.525435 8 7 0 4.745918 7.199255 3.470934 9 7 0 1.882804 7.727775 8.746260 10 7 0 -0.105436 9.146818 15.942424 11 6 0 5.151551 7.433784 1.444384 12 6 0 4.894516 5.980125 2.920728 13 6 0 4.414281 7.548991 4.828289 14 6 0 2.914482 7.317070 5.135128 15 6 0 2.014347 8.094510 4.123224 16 6 0 1.193764 7.391087 3.236255 17 6 0 0.433753 8.105503 2.322841 18 6 0 0.417035 9.501038 2.306724 19 6 0 1.256514 10.198838 3.160285 20 6 0 2.045251 9.486302 4.024101 21 6 0 2.562815 7.842212 6.470924 22 6 0 2.206212 7.121748 7.593398 23 6 0 1.769301 5.504717 9.340528 24 6 0 1.643070 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069870 6.427780 12.128664 27 6 0 0.715877 6.893175 13.384866 28 6 0 0.558398 8.268919 13.596045 29 6 0 0.758889 9.171525 12.542651 30 6 0 1.112131 8.695782 11.291340 31 6 0 0.192354 8.753059 14.890458 32 1 0 5.339371 7.900545 0.486720 33 1 0 4.803781 5.067521 3.491693 34 1 0 1.168458 6.308340 3.198763 35 1 0 -0.298959 9.996180 1.650170 36 1 0 2.576849 8.920259 6.596041 37 1 0 1.618858 4.621666 9.947169 38 1 0 1.191275 5.359518 11.987056 39 1 0 0.562151 6.197523 14.202285 40 1 0 0.636586 10.236026 12.709968 41 1 0 1.268608 9.385523 10.469699 42 1 0 4.668212 8.597177 4.970396 43 1 0 4.998994 6.932070 5.514897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060332 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810324 5.668557 5.611090 4.194196 4.765882 7 N 6.490825 5.410751 3.612636 4.005729 4.648602 8 N 5.286663 5.479101 3.704635 2.858766 3.632384 9 N 2.601584 7.617482 4.740392 4.200518 4.263143 10 N 9.340413 14.577413 11.584340 11.709369 11.636338 11 C 7.241331 5.501687 4.854450 4.595968 5.169868 12 C 5.541088 5.628254 4.973922 3.035201 3.737570 13 C 4.252236 5.830467 2.983234 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463949 2.523134 16 C 5.027747 2.346025 3.632033 2.790912 2.478378 17 C 6.311336 1.347070 4.090036 4.177303 3.810473 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642175 4.177210 2.860999 2.989368 23 C 1.680854 8.372418 6.592655 4.419034 4.366337 24 C 2.560235 8.511622 6.059291 4.890799 4.877584 25 C 3.989376 9.734748 7.067202 6.350158 6.313073 26 C 4.673062 10.798338 8.420162 7.290216 7.217792 27 C 6.051786 11.973977 9.437427 8.631339 8.551618 28 C 6.758064 12.189799 9.294714 9.125784 9.064914 29 C 6.313454 11.265402 8.093181 8.402050 8.370918 30 C 5.006615 10.011509 6.888797 7.019508 7.004690 31 C 8.181812 13.497643 10.540511 10.550478 10.482169 32 H 8.287285 5.793904 5.429625 5.613590 6.125576 33 H 4.976092 6.014433 5.567991 2.730989 3.430519 34 H 4.736632 2.554526 4.532852 2.450242 1.971202 35 H 8.040087 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141012 7.660588 5.190281 5.092414 38 H 4.382215 10.826885 8.803291 7.130344 7.041915 39 H 6.736182 12.823145 10.462833 9.411622 9.314511 40 H 7.149969 11.629833 8.228996 9.037218 9.019533 41 H 4.964070 9.353440 5.950251 6.595752 6.614163 42 H 4.915408 6.231111 2.319007 3.301507 4.064194 43 H 3.896824 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551669 14.356991 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786863 14.303567 13 C 3.592297 2.430298 1.440386 4.668065 12.103920 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484957 3.304177 2.947617 4.639425 12.053810 16 C 4.470674 3.855136 3.565063 5.563119 12.892527 17 C 5.183158 4.477039 4.553479 6.595661 13.669971 18 C 5.880371 4.692897 5.039129 6.838170 13.650303 19 C 5.869760 4.233039 4.611935 6.140155 12.897469 20 C 5.192173 3.494994 3.581924 5.041586 12.115574 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440968 7.955049 6.795870 2.303915 7.769464 24 C 8.857029 8.010928 6.990616 1.335865 6.853910 25 C 10.280151 9.321203 8.355435 2.435642 5.383633 26 C 11.270056 10.483533 9.437415 3.713692 4.829004 27 C 12.590351 11.707447 10.706118 4.855403 3.506361 28 C 13.002173 11.894285 11.008968 5.056412 2.591694 29 C 12.161688 10.889726 10.103578 4.214283 3.508009 30 C 10.792411 9.567240 8.752300 2.829914 4.828921 31 C 14.406687 13.246718 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574156 13.991490 34 H 4.291930 4.220768 3.696760 5.770598 13.117952 35 H 6.711916 5.591528 6.048864 7.762748 14.318778 36 H 6.271082 4.752652 4.175285 2.554831 9.726298 37 H 9.155533 8.850865 7.639640 3.340623 7.706703 38 H 11.113032 10.540834 9.409806 4.073035 5.627614 39 H 13.384813 12.610734 11.561543 5.818419 3.488854 40 H 12.663886 11.238469 10.557857 4.853388 3.490808 41 H 10.203363 8.824278 8.115058 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229450 2.076829 4.559111 11.819206 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561604 0.000000 16 C 4.344733 3.973152 3.596002 2.563604 1.398168 17 C 4.845669 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729019 5.113389 4.359682 2.798106 19 C 5.075545 5.575839 4.446956 3.866969 2.435109 20 C 4.529556 4.650701 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510366 3.564258 2.565715 3.609043 23 C 8.803977 7.155894 5.615628 4.720324 5.829867 24 C 9.012552 7.591861 5.670035 4.785937 5.750576 25 C 10.377627 9.017453 6.990918 6.156748 7.027546 26 C 11.481551 9.980702 8.107877 7.287179 8.231471 27 C 12.749219 11.304551 9.344693 8.548200 9.429064 28 C 13.017580 11.747464 9.605190 8.834267 9.585643 29 C 12.061789 10.948509 8.689412 7.934544 8.580378 30 C 10.717841 9.578538 7.347813 6.561118 7.249650 31 C 14.392048 13.155757 10.978237 10.229297 10.940141 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164425 34 H 4.495499 3.750805 3.837960 2.795647 2.181871 35 H 6.026299 6.686942 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895078 2.195103 2.667038 37 H 9.627320 7.870593 6.525838 5.665650 6.792305 38 H 11.451389 9.813127 8.150430 7.331465 8.366450 39 H 13.614513 12.086777 10.224342 9.433991 10.358326 40 H 12.455957 11.492254 9.143960 8.431330 8.956366 41 H 10.017128 9.040515 6.715178 5.953575 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481327 5.646960 6.067215 5.479315 4.284496 23 C 6.414967 7.602349 8.202049 7.777733 6.647825 24 C 6.527168 7.604944 7.972619 7.379530 6.293724 25 C 7.832807 8.820437 9.069043 8.415447 7.410135 26 C 8.945293 9.968630 10.312207 9.730752 8.717217 27 C 10.172050 11.131834 11.384880 10.759263 9.803849 28 C 10.416311 11.275078 11.357239 10.635649 9.762934 29 C 9.485151 10.280401 10.246933 9.451549 8.620876 30 C 8.160472 9.013468 9.047371 8.270071 7.369423 31 C 11.776173 12.586604 12.607947 11.866746 11.047560 32 H 5.000554 5.241987 5.486655 5.394426 5.087132 33 H 4.300748 5.449100 6.348525 6.246867 5.236275 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272329 8.465930 9.144892 8.791924 7.676538 38 H 8.983529 10.075283 10.557484 10.066536 9.009344 39 H 11.048862 12.032376 12.346604 11.765135 10.798661 40 H 9.907339 10.605314 10.431486 9.569855 8.831235 41 H 7.503739 8.288953 8.208087 7.354533 6.493002 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549002 4.971921 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842525 10.005953 11.351721 33 H 4.647220 5.271736 6.603642 7.213389 8.658368 34 H 3.873504 4.588179 6.223191 6.566497 7.935158 35 H 6.005747 7.061176 9.142897 8.881037 9.915776 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202629 4.841465 2.712804 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888248 6.088107 5.900056 7.096279 43 H 2.770797 3.486514 5.206123 5.384998 6.700212 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487295 13.738764 13.958789 12.959231 11.629350 33 H 9.507348 10.859044 11.417975 10.729578 9.360933 34 H 8.931244 10.212911 10.598090 9.781299 8.437586 35 H 11.153745 12.180379 12.100514 10.974755 9.830279 36 H 6.252468 7.325328 7.314264 6.223366 4.923579 37 H 2.884849 4.218161 5.267003 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300310 9.451342 9.560342 8.541178 7.253259 43 H 7.709361 8.960079 9.317243 8.507818 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836678 4.164461 0.000000 34 H 11.984372 5.223678 3.852404 0.000000 35 H 13.307591 6.126669 7.329451 4.260471 0.000000 36 H 8.631983 6.781971 5.425845 4.510785 5.821471 37 H 6.598441 10.681449 7.212191 6.970561 10.069937 38 H 4.576430 12.486842 9.236160 8.839393 11.426751 39 H 2.672283 14.623229 11.575194 11.020770 13.142561 40 H 2.674148 13.303325 11.360263 10.304010 11.101888 41 H 4.593630 10.882837 8.935053 7.895923 8.978545 42 H 10.884173 4.586840 3.829284 4.541557 6.136278 43 H 10.692097 5.131896 2.758262 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547975 6.333953 4.960909 4.306049 0.000000 41 H 4.114997 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061977 8.473786 10.384885 8.879235 43 H 3.314898 6.033932 7.672059 9.782425 9.039678 41 42 43 41 H 0.000000 42 H 6.513151 0.000000 43 H 6.669729 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470377419 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3201 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0070 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 0.000000174 0.000000058 0.000000238 2 9 -0.000001521 -0.000000422 0.000000729 3 9 -0.000000544 -0.000000192 -0.000000446 4 8 -0.000000547 -0.000000177 -0.000000017 5 1 -0.000000580 -0.000000163 0.000000266 6 7 -0.000001522 -0.000000491 -0.000000644 7 7 -0.000001216 -0.000000352 -0.000000866 8 7 -0.000000980 -0.000000413 -0.000000634 9 7 0.000000510 0.000000105 0.000000111 10 7 0.000002564 0.000000834 0.000000506 11 6 -0.000001534 -0.000000592 -0.000000848 12 6 -0.000001127 -0.000000425 -0.000000715 13 6 -0.000000604 -0.000000212 -0.000000589 14 6 -0.000000509 -0.000000165 -0.000000167 15 6 -0.000000741 -0.000000295 0.000000027 16 6 -0.000001058 -0.000000290 0.000000260 17 6 -0.000001292 -0.000000415 0.000000436 18 6 -0.000001307 -0.000000486 0.000000275 19 6 -0.000000998 -0.000000065 0.000000031 20 6 -0.000000718 -0.000000319 -0.000000088 21 6 -0.000000127 -0.000000059 -0.000000108 22 6 0.000000189 0.000000091 0.000000012 23 6 0.000000644 0.000000255 0.000000271 24 6 0.000000774 0.000000271 0.000000180 25 6 0.000001171 0.000000359 0.000000264 26 6 0.000001452 0.000000495 0.000000366 27 6 0.000001811 0.000000539 0.000000447 28 6 0.000001894 0.000000620 0.000000373 29 6 0.000001619 0.000000548 0.000000221 30 6 0.000001255 0.000000373 0.000000196 31 6 0.000002247 0.000000752 0.000000503 32 1 -0.000001801 -0.000000616 -0.000000909 33 1 -0.000001005 -0.000000331 -0.000000519 34 1 -0.000001065 -0.000000307 0.000000393 35 1 -0.000001438 -0.000000398 0.000000476 36 1 -0.000000062 -0.000000043 -0.000000238 37 1 0.000000805 0.000000304 0.000000389 38 1 0.000001376 0.000000476 0.000000475 39 1 0.000002013 0.000000666 0.000000581 40 1 0.000001681 0.000000539 0.000000204 41 1 0.000001036 0.000000329 0.000000103 42 1 -0.000000521 -0.000000208 -0.000000795 43 1 -0.000000402 -0.000000176 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000022 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 23 24 25 104 DE= -7.73D-12 DEPred=-1.19D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00074 0.00272 0.00324 0.00512 0.00665 Eigenvalues --- 0.01138 0.01487 0.01552 0.01707 0.01797 Eigenvalues --- 0.01806 0.01848 0.01946 0.02072 0.02077 Eigenvalues --- 0.02100 0.02134 0.02138 0.02146 0.02179 Eigenvalues --- 0.02187 0.02191 0.02211 0.02220 0.02304 Eigenvalues --- 0.02404 0.02434 0.02486 0.02506 0.02547 Eigenvalues --- 0.02548 0.03956 0.04818 0.05040 0.05511 Eigenvalues --- 0.05885 0.06321 0.06689 0.07070 0.07392 Eigenvalues --- 0.07728 0.08496 0.09323 0.11284 0.12745 Eigenvalues --- 0.15043 0.15592 0.15790 0.15932 0.15960 Eigenvalues --- 0.15997 0.16006 0.16011 0.16063 0.16085 Eigenvalues --- 0.16232 0.16301 0.18957 0.21430 0.22070 Eigenvalues --- 0.22712 0.23018 0.23219 0.23602 0.23801 Eigenvalues --- 0.23846 0.24150 0.24234 0.24691 0.25013 Eigenvalues --- 0.25145 0.25305 0.25843 0.26270 0.26563 Eigenvalues --- 0.27723 0.28750 0.32030 0.33797 0.34270 Eigenvalues --- 0.34479 0.34577 0.34989 0.35240 0.35354 Eigenvalues --- 0.35368 0.35382 0.35452 0.35554 0.35842 Eigenvalues --- 0.35912 0.36055 0.36298 0.36668 0.40091 Eigenvalues --- 0.40684 0.40926 0.41332 0.42124 0.42599 Eigenvalues --- 0.43292 0.44049 0.44741 0.45719 0.45913 Eigenvalues --- 0.46692 0.46821 0.47058 0.47953 0.48756 Eigenvalues --- 0.49903 0.50605 0.51831 0.52343 0.52657 Eigenvalues --- 0.53562 0.53958 0.54526 0.55814 0.57387 Eigenvalues --- 0.60085 0.66900 1.26641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.88476250D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39588940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 -0.00000 0.00000 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2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08075 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 -0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00911 -0.00000 0.00000 -0.00000 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1.01770 D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20172 D49 2.23851 -0.00000 0.00000 -0.00001 -0.00001 2.23850 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00315 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13211 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09284 -0.00000 0.00000 -0.00003 -0.00003 -3.09287 D80 0.04956 -0.00000 0.00000 -0.00003 -0.00003 0.04954 D81 0.05903 -0.00000 0.00000 -0.00003 -0.00003 0.05900 D82 -3.08175 -0.00000 0.00000 -0.00003 -0.00003 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.843785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357229 7.722668 2 9 0 -0.350065 7.417838 1.469993 3 9 0 2.952521 10.149519 4.814061 4 8 0 2.730005 5.925611 5.047771 5 1 0 1.785383 5.732423 4.980165 6 7 0 5.158025 6.088401 1.631707 7 7 0 4.905979 8.150198 2.525428 8 7 0 4.745921 7.199263 3.470928 9 7 0 1.882810 7.727774 8.746260 10 7 0 -0.105448 9.146822 15.942418 11 6 0 5.151546 7.433793 1.444376 12 6 0 4.894521 5.980133 2.920722 13 6 0 4.414287 7.548998 4.828284 14 6 0 2.914490 7.317070 5.135128 15 6 0 2.014348 8.094506 4.123228 16 6 0 1.193762 7.391079 3.236264 17 6 0 0.433744 8.105492 2.322854 18 6 0 0.417021 9.501026 2.306736 19 6 0 1.256502 10.198830 3.160292 20 6 0 2.045247 9.486298 4.024104 21 6 0 2.562824 7.842212 6.470925 22 6 0 2.206221 7.121748 7.593399 23 6 0 1.769309 5.504716 9.340529 24 6 0 1.643075 6.851369 9.725534 25 6 0 1.270662 7.321038 11.068370 26 6 0 1.069834 6.427779 12.128655 27 6 0 0.715838 6.893175 13.384855 28 6 0 0.558392 8.268921 13.596041 29 6 0 0.758920 9.171529 12.542655 30 6 0 1.112164 8.695785 11.291346 31 6 0 0.192344 8.753063 14.890453 32 1 0 5.339360 7.900553 0.486712 33 1 0 4.803792 5.067529 3.491687 34 1 0 1.168458 6.308332 3.198774 35 1 0 -0.298978 9.996165 1.650185 36 1 0 2.576857 8.920258 6.596041 37 1 0 1.618868 4.621665 9.947170 38 1 0 1.191210 5.359514 11.987040 39 1 0 0.562082 6.197521 14.202267 40 1 0 0.636642 10.236032 12.709978 41 1 0 1.268669 9.385527 10.469711 42 1 0 4.668214 8.597185 4.970390 43 1 0 4.999006 6.932080 5.514890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060322 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799023 4.440954 4.571710 0.966541 0.000000 6 N 6.810328 5.668563 5.611087 4.194196 4.765879 7 N 6.490828 5.410757 3.612633 4.005729 4.648600 8 N 5.286667 5.479105 3.704632 2.858766 3.632382 9 N 2.601583 7.617471 4.740393 4.200518 4.263143 10 N 9.340414 14.577391 11.584339 11.709369 11.636337 11 C 7.241335 5.501693 4.854447 4.595968 5.169865 12 C 5.541093 5.628259 4.973920 3.035201 3.737567 13 C 4.252241 5.830469 2.983232 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525855 3.617732 2.362308 2.463950 2.523133 16 C 5.027740 2.346025 3.632033 2.790913 2.478375 17 C 6.311327 1.347070 4.090036 4.177303 3.810470 18 C 7.048735 2.372390 3.624359 5.064263 4.818922 19 C 6.719209 3.629337 2.369359 4.898386 4.851850 20 C 5.545515 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802960 2.867181 2.393047 2.697774 22 C 1.769256 6.642167 4.177210 2.860999 2.989368 23 C 1.680854 8.372403 6.592655 4.419034 4.366335 24 C 2.560235 8.511607 6.059291 4.890799 4.877583 25 C 3.989376 9.734730 7.067201 6.350158 6.313071 26 C 4.673062 10.798306 8.420163 7.290216 7.217786 27 C 6.051786 11.973945 9.437428 8.631339 8.551613 28 C 6.758064 12.189778 9.294713 9.125784 9.064913 29 C 6.313455 11.265396 8.093178 8.402050 8.370922 30 C 5.006615 10.011506 6.888794 7.019509 7.004694 31 C 8.181813 13.497622 10.540510 10.550478 10.482168 32 H 8.287288 5.793912 5.429622 5.613590 6.125574 33 H 4.976097 6.014437 5.567989 2.730989 3.430517 34 H 4.736624 2.554526 4.532852 2.450243 1.971198 35 H 8.040079 2.585122 4.539369 6.106369 5.797657 36 H 3.755796 6.091019 2.197194 3.374686 3.660571 37 H 2.414108 9.140996 7.660588 5.190281 5.092411 38 H 4.382216 10.826843 8.803295 7.130345 7.041904 39 H 6.736182 12.823104 10.462834 9.411621 9.314502 40 H 7.149969 11.629836 8.228991 9.037218 9.019540 41 H 4.964071 9.353451 5.950246 6.595753 6.614173 42 H 4.915413 6.231113 2.319005 3.301507 4.064193 43 H 3.896833 6.723817 3.877006 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001965 6.929411 6.025434 0.000000 10 N 15.551673 14.356994 13.522826 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005533 15.516561 12 C 1.320120 2.205804 1.345766 6.786866 14.303573 13 C 3.592297 2.430298 1.440386 4.668069 12.103925 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484957 3.304178 2.947617 4.639420 12.053803 16 C 4.470677 3.855139 3.565066 5.563111 12.892514 17 C 5.183162 4.477043 4.553482 6.595651 13.669953 18 C 5.880373 4.692899 5.039130 6.838160 13.650284 19 C 5.869760 4.233039 4.611935 6.140149 12.897456 20 C 5.192172 3.494993 3.581924 5.041583 12.115566 21 C 5.764456 4.599149 3.765538 2.377533 9.926271 22 C 6.732216 5.833586 4.842608 1.341995 8.896676 23 C 8.440973 7.955053 6.795875 2.303915 7.769465 24 C 8.857033 8.010931 6.990621 1.335865 6.853910 25 C 10.280155 9.321206 8.355440 2.435642 5.383634 26 C 11.270067 10.483544 9.437427 3.713692 4.829004 27 C 12.590361 11.707456 10.706129 4.855403 3.506361 28 C 13.002177 11.894288 11.008973 5.056412 2.591694 29 C 12.161686 10.889722 10.103576 4.214282 3.508009 30 C 10.792408 9.567236 8.752297 2.829913 4.828921 31 C 14.406691 13.246721 12.391727 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434049 33 H 2.151090 3.232174 2.132621 6.574160 13.991496 34 H 4.291936 4.220773 3.696764 5.770591 13.117939 35 H 6.711918 5.591531 6.048866 7.762737 14.318756 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155538 8.850870 7.639645 3.340623 7.706705 38 H 11.113048 10.540850 9.409825 4.073036 5.627614 39 H 13.384827 12.610747 11.561558 5.818420 3.488854 40 H 12.663880 11.238460 10.557849 4.853386 3.490808 41 H 10.203355 8.824267 8.115048 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771954 11.978119 43 H 3.976958 3.229450 2.076829 4.559118 11.819216 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177894 3.769880 2.560154 1.561604 0.000000 16 C 4.344737 3.973154 3.596004 2.563604 1.398168 17 C 4.845674 4.977261 4.736200 3.832049 2.395783 18 C 5.237637 5.729020 5.113390 4.359682 2.798106 19 C 5.075546 5.575839 4.446956 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492420 1.477767 2.424079 22 C 6.825159 5.510368 3.564261 2.565715 3.609039 23 C 8.803981 7.155900 5.615634 4.720324 5.829862 24 C 9.012556 7.591866 5.670040 4.785938 5.750571 25 C 10.377631 9.017458 6.990923 6.156748 7.027540 26 C 11.481561 9.980714 8.107891 7.287181 8.231461 27 C 12.749227 11.304562 9.344706 8.548201 9.429054 28 C 13.017583 11.747469 9.605195 8.834267 9.585636 29 C 12.061786 10.948508 8.689409 7.934542 8.580375 30 C 10.717838 9.578536 7.347809 6.561117 7.249648 31 C 14.392051 13.155762 10.978242 10.229297 10.940134 32 H 1.081786 3.132140 4.452932 5.275246 4.931285 33 H 3.148273 1.080315 2.845329 3.366125 4.164425 34 H 4.495504 3.750810 3.837963 2.795648 2.181871 35 H 6.026303 6.686944 6.189007 5.445068 3.883778 36 H 5.947962 5.246320 2.895076 2.195103 2.667038 37 H 9.627324 7.870598 6.525844 5.665650 6.792299 38 H 11.451404 9.813145 8.150451 7.331468 8.366438 39 H 13.614526 12.086792 10.224359 9.433992 10.358313 40 H 12.455950 11.492248 9.143952 8.431327 8.956366 41 H 10.017119 9.040507 6.715166 5.953572 6.519250 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765291 1.092663 2.153519 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400063 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541310 4.669988 4.969568 4.268539 2.992965 22 C 4.481321 5.646953 6.067208 5.479311 4.284493 23 C 6.414957 7.602337 8.202038 7.777726 6.647820 24 C 6.527158 7.604931 7.972607 7.379522 6.293719 25 C 7.832796 8.820422 9.069029 8.415438 7.410129 26 C 8.945273 9.968604 10.312183 9.730735 8.717208 27 C 10.172031 11.131808 11.384854 10.759246 9.803840 28 C 10.416299 11.275061 11.357222 10.635637 9.762927 29 C 9.485146 10.280395 10.246927 9.451544 8.620872 30 C 8.160469 9.013465 9.047368 8.270068 7.369421 31 C 11.776160 12.586587 12.607929 11.866733 11.047553 32 H 5.000558 5.241992 5.486658 5.394426 5.087132 33 H 4.300750 5.449102 6.348525 6.246867 5.236274 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942010 4.849424 4.837389 3.896468 2.686610 37 H 7.272319 8.465918 9.144880 8.791917 7.676534 38 H 8.983504 10.075249 10.557452 10.066516 9.009333 39 H 11.048838 12.032343 12.346573 11.765114 10.798650 40 H 9.907340 10.605316 10.431487 9.569855 8.831233 41 H 7.503745 8.288961 8.208095 7.354538 6.493003 42 H 4.066165 5.018161 5.097512 4.181088 2.926762 43 H 4.459002 5.692768 6.155187 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726681 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105826 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842529 10.005955 11.351723 33 H 4.647221 5.271739 6.603649 7.213395 8.658374 34 H 3.873502 4.588173 6.223181 6.566487 7.935147 35 H 6.005744 7.061169 9.142884 8.881024 9.915759 36 H 1.085373 2.089673 4.455365 3.866003 4.925989 37 H 4.831900 3.483623 1.081862 2.240823 2.943629 38 H 6.202632 4.841466 2.712804 2.746675 2.167451 39 H 8.153627 6.872737 5.057061 4.651580 3.403775 40 H 6.954591 6.192070 5.917894 4.623392 3.405004 41 H 4.477383 3.778475 4.072639 2.667571 2.149537 42 H 2.693372 3.888252 6.088114 5.900062 7.096285 43 H 2.770798 3.486520 5.206133 5.385008 6.700222 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418001 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487303 13.738772 13.958792 12.959227 11.629346 33 H 9.507362 10.859057 11.417982 10.729578 9.360932 34 H 8.931224 10.212891 10.598078 9.781295 8.437584 35 H 11.153715 12.180348 12.100494 10.974748 9.830275 36 H 6.252470 7.325329 7.314263 6.223363 4.923576 37 H 2.884850 4.218162 5.267005 5.308231 4.319955 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874984 3.394885 2.145399 1.084122 42 H 8.300326 9.451357 9.560348 8.541174 7.253254 43 H 7.709383 8.960100 9.317253 8.507816 7.182314 31 32 33 34 35 31 C 0.000000 32 H 15.319474 0.000000 33 H 12.836685 4.164461 0.000000 34 H 11.984359 5.223683 3.852408 0.000000 35 H 13.307569 6.126672 7.329452 4.260471 0.000000 36 H 8.631982 6.781970 5.425844 4.510784 5.821469 37 H 6.598444 10.681453 7.212198 6.970550 10.069923 38 H 4.576430 12.486856 9.236181 8.839366 11.426714 39 H 2.672284 14.623240 11.575211 11.020745 13.142522 40 H 2.674149 13.303317 11.360258 10.304012 11.101889 41 H 4.593630 10.882828 8.935045 7.895930 8.978555 42 H 10.884179 4.586840 3.829284 4.541559 6.136278 43 H 10.692107 5.131896 2.758262 4.519574 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607707 2.210969 0.000000 39 H 8.326301 4.658966 2.450569 0.000000 40 H 6.547971 6.333956 4.960909 4.306049 0.000000 41 H 4.114991 4.805213 4.303147 4.959296 2.478228 42 H 2.668500 7.061983 8.473810 10.384905 8.879224 43 H 3.314897 6.033942 7.672092 9.782453 9.039668 41 42 43 41 H 0.000000 42 H 6.513135 0.000000 43 H 6.669713 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167484 0.0585085 0.0553872 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 2805.6471817072 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000028 -0.000016 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2824 1264. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 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 0.000000201 0.000000074 0.000000133 2 9 -0.000001537 -0.000000438 0.000000688 3 9 -0.000000563 -0.000000228 -0.000000481 4 8 -0.000000551 -0.000000192 -0.000000022 5 1 -0.000000574 -0.000000151 0.000000273 6 7 -0.000001472 -0.000000645 -0.000000890 7 7 -0.000001217 -0.000000674 -0.000000733 8 7 -0.000000971 -0.000000232 -0.000000830 9 7 0.000000559 0.000000177 -0.000000071 10 7 0.000002590 0.000000804 0.000000428 11 6 -0.000001571 -0.000000292 -0.000000753 12 6 -0.000001175 -0.000000288 -0.000000363 13 6 -0.000000566 -0.000000245 -0.000000692 14 6 -0.000000526 -0.000000100 -0.000000145 15 6 -0.000000782 -0.000000244 0.000000009 16 6 -0.000000979 -0.000000290 0.000000346 17 6 -0.000001304 -0.000000314 0.000000429 18 6 -0.000001227 -0.000000359 0.000000326 19 6 -0.000001013 -0.000000370 0.000000024 20 6 -0.000000778 -0.000000246 -0.000000112 21 6 -0.000000136 -0.000000090 -0.000000164 22 6 0.000000180 0.000000136 0.000000087 23 6 0.000000641 0.000000159 0.000000278 24 6 0.000000751 0.000000308 0.000000272 25 6 0.000001167 0.000000428 0.000000283 26 6 0.000001446 0.000000464 0.000000424 27 6 0.000001817 0.000000602 0.000000482 28 6 0.000001918 0.000000561 0.000000308 29 6 0.000001601 0.000000527 0.000000236 30 6 0.000001254 0.000000393 0.000000166 31 6 0.000002198 0.000000810 0.000000641 32 1 -0.000001781 -0.000000638 -0.000000966 33 1 -0.000001012 -0.000000397 -0.000000518 34 1 -0.000001074 -0.000000310 0.000000388 35 1 -0.000001438 -0.000000419 0.000000482 36 1 -0.000000063 -0.000000057 -0.000000225 37 1 0.000000788 0.000000224 0.000000459 38 1 0.000001414 0.000000430 0.000000454 39 1 0.000002039 0.000000669 0.000000586 40 1 0.000001653 0.000000548 0.000000204 41 1 0.000001012 0.000000326 0.000000083 42 1 -0.000000514 -0.000000248 -0.000000783 43 1 -0.000000405 -0.000000177 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 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 23 24 25 105 DE= 1.05D-11 DEPred=-1.84D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00062 0.00250 0.00344 0.00522 0.00667 Eigenvalues --- 0.01143 0.01490 0.01555 0.01707 0.01799 Eigenvalues --- 0.01819 0.01850 0.01956 0.02072 0.02077 Eigenvalues --- 0.02100 0.02134 0.02138 0.02147 0.02179 Eigenvalues --- 0.02186 0.02190 0.02211 0.02220 0.02305 Eigenvalues --- 0.02405 0.02437 0.02492 0.02506 0.02545 Eigenvalues --- 0.02551 0.03980 0.04820 0.05036 0.05513 Eigenvalues --- 0.05941 0.06322 0.06699 0.07038 0.07381 Eigenvalues --- 0.07726 0.08505 0.09348 0.11305 0.12736 Eigenvalues --- 0.14993 0.15631 0.15812 0.15932 0.15981 Eigenvalues --- 0.15998 0.16007 0.16012 0.16062 0.16085 Eigenvalues --- 0.16231 0.16353 0.19037 0.21445 0.22070 Eigenvalues --- 0.22721 0.23026 0.23217 0.23624 0.23847 Eigenvalues --- 0.23869 0.24150 0.24263 0.24709 0.25015 Eigenvalues --- 0.25159 0.25311 0.25848 0.26299 0.26580 Eigenvalues --- 0.27729 0.28767 0.32044 0.33825 0.34323 Eigenvalues --- 0.34464 0.34643 0.34989 0.35238 0.35355 Eigenvalues --- 0.35368 0.35385 0.35452 0.35556 0.35855 Eigenvalues --- 0.35909 0.36097 0.36362 0.36680 0.40086 Eigenvalues --- 0.40698 0.40987 0.41340 0.42120 0.42600 Eigenvalues --- 0.43297 0.44092 0.44799 0.45723 0.45901 Eigenvalues --- 0.46693 0.46866 0.47082 0.48011 0.48738 Eigenvalues --- 0.49901 0.50586 0.51830 0.52418 0.52645 Eigenvalues --- 0.53562 0.53987 0.54526 0.55821 0.57394 Eigenvalues --- 0.60112 0.66928 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.30653673D-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: 0.18882 0.81118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001675 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92592 0.00000 0.00000 -0.00000 0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79257 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 -0.00000 0.00000 0.00000 2.06048 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 -0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.13502 D77 -3.13211 -0.00000 0.00000 -0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09287 0.00000 0.00002 0.00000 0.00002 -3.09284 D80 0.04954 0.00000 0.00002 0.00000 0.00002 0.04956 D81 0.05900 0.00000 0.00003 0.00000 0.00003 0.05903 D82 -3.08178 0.00000 0.00002 0.00000 0.00002 -3.08175 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.074555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357230 7.722666 2 9 0 -0.350057 7.417850 1.469980 3 9 0 2.952524 10.149519 4.814062 4 8 0 2.729994 5.925612 5.047769 5 1 0 1.785372 5.732428 4.980162 6 7 0 5.158026 6.088393 1.631713 7 7 0 4.905981 8.150191 2.525433 8 7 0 4.745920 7.199257 3.470933 9 7 0 1.882806 7.727775 8.746260 10 7 0 -0.105438 9.146819 15.942423 11 6 0 5.151550 7.433785 1.444382 12 6 0 4.894519 5.980126 2.920727 13 6 0 4.414283 7.548993 4.828288 14 6 0 2.914484 7.317070 5.135128 15 6 0 2.014348 8.094510 4.123225 16 6 0 1.193764 7.391086 3.236257 17 6 0 0.433751 8.105501 2.322845 18 6 0 0.417031 9.501036 2.306728 19 6 0 1.256511 10.198837 3.160288 20 6 0 2.045250 9.486302 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206214 7.121749 7.593398 23 6 0 1.769302 5.504717 9.340528 24 6 0 1.643071 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068370 26 6 0 1.069863 6.427780 12.128662 27 6 0 0.715869 6.893175 13.384863 28 6 0 0.558397 8.268919 13.596044 29 6 0 0.758895 9.171526 12.542651 30 6 0 1.112137 8.695783 11.291341 31 6 0 0.192352 8.753060 14.890457 32 1 0 5.339367 7.900544 0.486718 33 1 0 4.803787 5.067522 3.491693 34 1 0 1.168457 6.308339 3.198766 35 1 0 -0.298965 9.996178 1.650175 36 1 0 2.576852 8.920259 6.596041 37 1 0 1.618858 4.621666 9.947169 38 1 0 1.191262 5.359517 11.987052 39 1 0 0.562137 6.197522 14.202281 40 1 0 0.636596 10.236028 12.709970 41 1 0 1.268619 9.385524 10.469701 42 1 0 4.668213 8.597179 4.970394 43 1 0 4.998998 6.932073 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060328 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799024 4.440956 4.571710 0.966541 0.000000 6 N 6.810325 5.668561 5.611090 4.194196 4.765881 7 N 6.490825 5.410752 3.612636 4.005728 4.648600 8 N 5.286664 5.479103 3.704635 2.858765 3.632383 9 N 2.601584 7.617478 4.740392 4.200518 4.263143 10 N 9.340413 14.577406 11.584340 11.709369 11.636339 11 C 7.241331 5.501689 4.854449 4.595967 5.169866 12 C 5.541089 5.628258 4.973923 3.035201 3.737569 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362307 2.463949 2.523133 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311332 1.347070 4.090036 4.177303 3.810472 18 C 7.048739 2.372390 3.624359 5.064262 4.818922 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802961 2.867181 2.393047 2.697773 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372412 6.592655 4.419034 4.366337 24 C 2.560235 8.511617 6.059291 4.890798 4.877584 25 C 3.989375 9.734742 7.067201 6.350158 6.313073 26 C 4.673061 10.798329 8.420161 7.290216 7.217791 27 C 6.051785 11.973969 9.437427 8.631339 8.551618 28 C 6.758064 12.189793 9.294714 9.125784 9.064914 29 C 6.313454 11.265399 8.093180 8.402050 8.370919 30 C 5.006615 10.011506 6.888796 7.019508 7.004691 31 C 8.181812 13.497637 10.540511 10.550478 10.482169 32 H 8.287285 5.793906 5.429625 5.613588 6.125574 33 H 4.976093 6.014439 5.567992 2.730990 3.430520 34 H 4.736629 2.554526 4.532852 2.450243 1.971200 35 H 8.040083 2.585122 4.539369 6.106368 5.797658 36 H 3.755796 6.091020 2.197193 3.374686 3.660570 37 H 2.414109 9.141007 7.660588 5.190281 5.092413 38 H 4.382215 10.826874 8.803292 7.130344 7.041912 39 H 6.736182 12.823135 10.462833 9.411621 9.314509 40 H 7.149969 11.629832 8.228995 9.037218 9.019535 41 H 4.964070 9.353440 5.950250 6.595753 6.614165 42 H 4.915410 6.231112 2.319006 3.301507 4.064194 43 H 3.896827 6.723816 3.877007 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025432 0.000000 10 N 15.551670 14.356992 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303568 13 C 3.592297 2.430298 1.440386 4.668066 12.103922 14 C 4.337861 3.386836 2.477414 3.778004 11.369500 15 C 4.484958 3.304177 2.947617 4.639423 12.053808 16 C 4.470676 3.855136 3.565064 5.563116 12.892523 17 C 5.183162 4.477040 4.553481 6.595657 13.669966 18 C 5.880374 4.692897 5.039130 6.838166 13.650297 19 C 5.869762 4.233040 4.611936 6.140153 12.897465 20 C 5.192175 3.494994 3.581925 5.041585 12.115572 21 C 5.764456 4.599149 3.765538 2.377533 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440969 7.955050 6.795871 2.303915 7.769464 24 C 8.857030 8.010929 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355436 2.435642 5.383634 26 C 11.270058 10.483535 9.437417 3.713692 4.829004 27 C 12.590352 11.707449 10.706120 4.855403 3.506361 28 C 13.002173 11.894285 11.008969 5.056412 2.591694 29 C 12.161688 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567240 8.752300 2.829914 4.828921 31 C 14.406688 13.246720 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151091 3.232174 2.132621 6.574157 13.991491 34 H 4.291933 4.220768 3.696761 5.770596 13.117948 35 H 6.711919 5.591529 6.048866 7.762744 14.318771 36 H 6.271082 4.752651 4.175285 2.554831 9.726298 37 H 9.155534 8.850866 7.639641 3.340623 7.706703 38 H 11.113034 10.540837 9.409810 4.073035 5.627614 39 H 13.384815 12.610736 11.561546 5.818419 3.488854 40 H 12.663885 11.238468 10.557856 4.853387 3.490808 41 H 10.203362 8.824276 8.115057 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771951 11.978116 43 H 3.976958 3.229451 2.076829 4.559113 11.819209 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561604 0.000000 16 C 4.344734 3.973155 3.596003 2.563604 1.398168 17 C 4.845671 4.977262 4.736199 3.832049 2.395783 18 C 5.237636 5.729022 5.113390 4.359681 2.798106 19 C 5.075547 5.575842 4.446956 3.866969 2.435109 20 C 4.529556 4.650703 3.164205 2.587569 1.395660 21 C 5.668728 4.637682 2.492419 1.477767 2.424080 22 C 6.825157 5.510367 3.564259 2.565715 3.609042 23 C 8.803978 7.155895 5.615630 4.720324 5.829865 24 C 9.012553 7.591862 5.670036 4.785937 5.750575 25 C 10.377628 9.017454 6.990919 6.156747 7.027544 26 C 11.481553 9.980704 8.107880 7.287180 8.231468 27 C 12.749220 11.304553 9.344696 8.548200 9.429061 28 C 13.017581 11.747465 9.605191 8.834267 9.585641 29 C 12.061789 10.948509 8.689412 7.934544 8.580377 30 C 10.717840 9.578538 7.347813 6.561118 7.249649 31 C 14.392049 13.155758 10.978239 10.229297 10.940139 32 H 1.081786 3.132140 4.452932 5.275245 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495499 3.750808 3.837961 2.795648 2.181871 35 H 6.026302 6.686946 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895077 2.195103 2.667038 37 H 9.627321 7.870594 6.525839 5.665650 6.792303 38 H 11.451391 9.813130 8.150434 7.331465 8.366447 39 H 13.614516 12.086780 10.224345 9.433991 10.358322 40 H 12.455956 11.492253 9.143959 8.431330 8.956366 41 H 10.017127 9.040514 6.715176 5.953575 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969569 4.268539 2.992966 22 C 4.481325 5.646957 6.067212 5.479313 4.284495 23 C 6.414963 7.602345 8.202045 7.777730 6.647823 24 C 6.527165 7.604939 7.972614 7.379527 6.293722 25 C 7.832804 8.820432 9.069038 8.415444 7.410133 26 C 8.945287 9.968622 10.312200 9.730747 8.717214 27 C 10.172045 11.131827 11.384872 10.759258 9.803847 28 C 10.416307 11.275073 11.357233 10.635645 9.762931 29 C 9.485149 10.280397 10.246930 9.451547 8.620875 30 C 8.160470 9.013466 9.047368 8.270069 7.369422 31 C 11.776169 12.586599 12.607941 11.866742 11.047558 32 H 5.000554 5.241988 5.486657 5.394427 5.087133 33 H 4.300752 5.449104 6.348528 6.246870 5.236277 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849424 4.837389 3.896468 2.686610 37 H 7.272326 8.465926 9.144887 8.791921 7.676536 38 H 8.983523 10.075274 10.557475 10.066531 9.009341 39 H 11.048856 12.032367 12.346596 11.765130 10.798658 40 H 9.907338 10.605312 10.431484 9.569854 8.831234 41 H 7.503739 8.288953 8.208086 7.354533 6.493001 42 H 4.066164 5.018161 5.097512 4.181089 2.926763 43 H 4.459001 5.692767 6.155187 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506595 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165258 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842526 10.005953 11.351721 33 H 4.647221 5.271737 6.603643 7.213391 8.658369 34 H 3.873503 4.588177 6.223188 6.566494 7.935155 35 H 6.005746 7.061173 9.142892 8.881032 9.915770 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202629 4.841465 2.712803 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088109 5.900058 7.096281 43 H 2.770797 3.486516 5.206126 5.385001 6.700214 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487296 13.738766 13.958790 12.959231 11.629349 33 H 9.507351 10.859046 11.417976 10.729578 9.360933 34 H 8.931239 10.212906 10.598087 9.781297 8.437585 35 H 11.153736 12.180370 12.100507 10.974751 9.830275 36 H 6.252469 7.325328 7.314264 6.223366 4.923579 37 H 2.884849 4.218161 5.267003 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300314 9.451346 9.560344 8.541178 7.253259 43 H 7.709365 8.960083 9.317245 8.507818 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836679 4.164461 0.000000 34 H 11.984368 5.223678 3.852409 0.000000 35 H 13.307584 6.126671 7.329455 4.260471 0.000000 36 H 8.631983 6.781971 5.425845 4.510785 5.821470 37 H 6.598442 10.681449 7.212193 6.970557 10.069931 38 H 4.576430 12.486845 9.236164 8.839387 11.426741 39 H 2.672284 14.623231 11.575196 11.020764 13.142550 40 H 2.674148 13.303324 11.360262 10.304010 11.101885 41 H 4.593631 10.882836 8.935052 7.895923 8.978544 42 H 10.884175 4.586840 3.829284 4.541558 6.136278 43 H 10.692099 5.131896 2.758261 4.519573 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210969 0.000000 39 H 8.326299 4.658965 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805211 4.303146 4.959296 2.478228 42 H 2.668501 7.061979 8.473791 10.384890 8.879233 43 H 3.314898 6.033935 7.672066 9.782431 9.039677 41 42 43 41 H 0.000000 42 H 6.513148 0.000000 43 H 6.669726 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167486 0.0585085 0.0553872 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 2805.6470766625 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000024 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 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 0.000000197 0.000000054 0.000000147 2 9 -0.000001524 -0.000000417 0.000000728 3 9 -0.000000537 -0.000000197 -0.000000448 4 8 -0.000000539 -0.000000174 -0.000000009 5 1 -0.000000592 -0.000000166 0.000000268 6 7 -0.000001512 -0.000000496 -0.000000703 7 7 -0.000001218 -0.000000436 -0.000000821 8 7 -0.000000979 -0.000000351 -0.000000664 9 7 0.000000520 0.000000212 0.000000051 10 7 0.000002570 0.000000825 0.000000480 11 6 -0.000001536 -0.000000555 -0.000000831 12 6 -0.000001143 -0.000000391 -0.000000651 13 6 -0.000000592 -0.000000225 -0.000000650 14 6 -0.000000490 -0.000000147 -0.000000201 15 6 -0.000000812 -0.000000218 -0.000000042 16 6 -0.000001022 -0.000000297 0.000000310 17 6 -0.000001269 -0.000000343 0.000000441 18 6 -0.000001213 -0.000000296 0.000000365 19 6 -0.000001028 -0.000000498 0.000000001 20 6 -0.000000804 -0.000000201 -0.000000148 21 6 -0.000000103 -0.000000045 -0.000000188 22 6 0.000000173 0.000000045 0.000000057 23 6 0.000000643 0.000000202 0.000000316 24 6 0.000000774 0.000000238 0.000000244 25 6 0.000001156 0.000000398 0.000000285 26 6 0.000001438 0.000000477 0.000000416 27 6 0.000001804 0.000000581 0.000000467 28 6 0.000001895 0.000000601 0.000000376 29 6 0.000001617 0.000000527 0.000000239 30 6 0.000001255 0.000000400 0.000000193 31 6 0.000002248 0.000000753 0.000000503 32 1 -0.000001796 -0.000000620 -0.000000915 33 1 -0.000001009 -0.000000356 -0.000000513 34 1 -0.000001065 -0.000000303 0.000000390 35 1 -0.000001425 -0.000000423 0.000000489 36 1 -0.000000063 -0.000000018 -0.000000227 37 1 0.000000791 0.000000257 0.000000424 38 1 0.000001386 0.000000455 0.000000468 39 1 0.000002022 0.000000670 0.000000576 40 1 0.000001673 0.000000542 0.000000202 41 1 0.000001031 0.000000329 0.000000093 42 1 -0.000000524 -0.000000212 -0.000000786 43 1 -0.000000398 -0.000000181 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000016 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 23 24 25 106 DE= 1.46D-11 DEPred=-1.07D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00070 0.00264 0.00326 0.00515 0.00655 Eigenvalues --- 0.01135 0.01486 0.01553 0.01708 0.01798 Eigenvalues --- 0.01809 0.01848 0.01944 0.02072 0.02077 Eigenvalues --- 0.02101 0.02135 0.02138 0.02146 0.02179 Eigenvalues --- 0.02187 0.02191 0.02211 0.02220 0.02310 Eigenvalues --- 0.02404 0.02435 0.02486 0.02507 0.02546 Eigenvalues --- 0.02548 0.03973 0.04817 0.05038 0.05509 Eigenvalues --- 0.05882 0.06296 0.06683 0.07079 0.07378 Eigenvalues --- 0.07717 0.08544 0.09324 0.11353 0.12751 Eigenvalues --- 0.15068 0.15603 0.15789 0.15933 0.15963 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16085 Eigenvalues --- 0.16230 0.16313 0.18987 0.21455 0.22070 Eigenvalues --- 0.22712 0.23017 0.23227 0.23599 0.23807 Eigenvalues --- 0.23839 0.24152 0.24228 0.24696 0.25011 Eigenvalues --- 0.25149 0.25314 0.25855 0.26287 0.26586 Eigenvalues --- 0.27724 0.28780 0.32020 0.33878 0.34277 Eigenvalues --- 0.34458 0.34584 0.34989 0.35239 0.35355 Eigenvalues --- 0.35368 0.35384 0.35452 0.35556 0.35847 Eigenvalues --- 0.35913 0.36097 0.36278 0.36664 0.40015 Eigenvalues --- 0.40591 0.40974 0.41332 0.42115 0.42601 Eigenvalues --- 0.43290 0.44076 0.44764 0.45725 0.45879 Eigenvalues --- 0.46691 0.46801 0.47063 0.47981 0.48681 Eigenvalues --- 0.49896 0.50660 0.51797 0.52321 0.52617 Eigenvalues --- 0.53483 0.53951 0.54508 0.55815 0.57379 Eigenvalues --- 0.60095 0.67015 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.68375185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00269785D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92592 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79257 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84590 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 -0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 0.00000 0.00000 -0.00000 -0.00000 2.18778 A55 2.12210 0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00000 -0.00000 -2.86445 D6 -0.76026 -0.00000 0.00000 -0.00000 -0.00000 -0.76026 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14858 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16561 D39 -0.04180 -0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 0.00000 -0.00000 -0.00000 2.00508 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00000 0.00000 0.00000 0.10055 D46 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00000 0.00000 0.00000 -1.94695 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00000 0.00000 0.00000 2.23851 D50 -0.89600 -0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09284 0.00000 0.00000 0.00001 0.00001 -3.09284 D80 0.04956 0.00000 0.00000 0.00000 0.00000 0.04956 D81 0.05903 0.00000 0.00000 0.00001 0.00001 0.05903 D82 -3.08175 0.00000 0.00000 0.00001 0.00001 -3.08175 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.786521D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357230 7.722666 2 9 0 -0.350053 7.417853 1.469974 3 9 0 2.952523 10.149520 4.814063 4 8 0 2.729990 5.925613 5.047769 5 1 0 1.785368 5.732429 4.980162 6 7 0 5.158025 6.088392 1.631714 7 7 0 4.905982 8.150190 2.525435 8 7 0 4.745919 7.199255 3.470934 9 7 0 1.882804 7.727775 8.746260 10 7 0 -0.105435 9.146818 15.942424 11 6 0 5.151551 7.433783 1.444384 12 6 0 4.894517 5.980125 2.920728 13 6 0 4.414281 7.548992 4.828289 14 6 0 2.914482 7.317070 5.135127 15 6 0 2.014347 8.094511 4.123223 16 6 0 1.193764 7.391088 3.236254 17 6 0 0.433753 8.105503 2.322841 18 6 0 0.417034 9.501038 2.306724 19 6 0 1.256513 10.198838 3.160286 20 6 0 2.045250 9.486303 4.024101 21 6 0 2.562815 7.842213 6.470923 22 6 0 2.206211 7.121749 7.593398 23 6 0 1.769301 5.504717 9.340528 24 6 0 1.643070 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069870 6.427780 12.128664 27 6 0 0.715877 6.893175 13.384866 28 6 0 0.558398 8.268919 13.596045 29 6 0 0.758890 9.171525 12.542651 30 6 0 1.112131 8.695782 11.291340 31 6 0 0.192354 8.753059 14.890458 32 1 0 5.339371 7.900543 0.486720 33 1 0 4.803783 5.067521 3.491694 34 1 0 1.168458 6.308340 3.198763 35 1 0 -0.298960 9.996180 1.650170 36 1 0 2.576849 8.920259 6.596041 37 1 0 1.618857 4.621666 9.947169 38 1 0 1.191274 5.359518 11.987055 39 1 0 0.562151 6.197523 14.202285 40 1 0 0.636586 10.236026 12.709968 41 1 0 1.268608 9.385523 10.469699 42 1 0 4.668212 8.597178 4.970396 43 1 0 4.998994 6.932071 5.514897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060332 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810324 5.668558 5.611091 4.194196 4.765882 7 N 6.490824 5.410751 3.612637 4.005728 4.648601 8 N 5.286663 5.479101 3.704636 2.858765 3.632383 9 N 2.601584 7.617482 4.740392 4.200518 4.263143 10 N 9.340413 14.577414 11.584341 11.709369 11.636339 11 C 7.241331 5.501687 4.854450 4.595968 5.169867 12 C 5.541088 5.628256 4.973923 3.035201 3.737570 13 C 4.252236 5.830468 2.983234 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463949 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478378 17 C 6.311335 1.347070 4.090036 4.177303 3.810473 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642175 4.177210 2.860999 2.989368 23 C 1.680854 8.372418 6.592655 4.419034 4.366337 24 C 2.560235 8.511622 6.059291 4.890799 4.877584 25 C 3.989376 9.734748 7.067202 6.350158 6.313073 26 C 4.673062 10.798338 8.420162 7.290216 7.217793 27 C 6.051786 11.973978 9.437427 8.631339 8.551619 28 C 6.758064 12.189799 9.294714 9.125784 9.064914 29 C 6.313454 11.265403 8.093181 8.402050 8.370918 30 C 5.006615 10.011510 6.888797 7.019508 7.004690 31 C 8.181813 13.497644 10.540511 10.550478 10.482169 32 H 8.287284 5.793903 5.429626 5.613589 6.125576 33 H 4.976092 6.014436 5.567992 2.730990 3.430520 34 H 4.736632 2.554526 4.532852 2.450242 1.971202 35 H 8.040087 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141012 7.660588 5.190281 5.092414 38 H 4.382215 10.826885 8.803291 7.130344 7.041915 39 H 6.736182 12.823145 10.462833 9.411622 9.314511 40 H 7.149969 11.629834 8.228996 9.037218 9.019534 41 H 4.964070 9.353441 5.950251 6.595752 6.614163 42 H 4.915408 6.231111 2.319007 3.301507 4.064194 43 H 3.896824 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551669 14.356991 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516558 12 C 1.320120 2.205804 1.345766 6.786863 14.303567 13 C 3.592297 2.430298 1.440386 4.668065 12.103920 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639425 12.053810 16 C 4.470675 3.855135 3.565063 5.563119 12.892527 17 C 5.183159 4.477039 4.553479 6.595661 13.669972 18 C 5.880373 4.692897 5.039130 6.838170 13.650303 19 C 5.869761 4.233039 4.611936 6.140155 12.897470 20 C 5.192175 3.494994 3.581925 5.041586 12.115574 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732214 5.833585 4.842606 1.341995 8.896677 23 C 8.440968 7.955049 6.795870 2.303915 7.769464 24 C 8.857029 8.010928 6.990616 1.335865 6.853910 25 C 10.280151 9.321202 8.355435 2.435642 5.383634 26 C 11.270056 10.483533 9.437415 3.713692 4.829004 27 C 12.590350 11.707447 10.706118 4.855403 3.506361 28 C 13.002172 11.894285 11.008968 5.056412 2.591694 29 C 12.161687 10.889726 10.103578 4.214283 3.508009 30 C 10.792410 9.567240 8.752300 2.829914 4.828922 31 C 14.406687 13.246719 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574156 13.991489 34 H 4.291931 4.220767 3.696760 5.770599 13.117952 35 H 6.711918 5.591529 6.048865 7.762748 14.318778 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155533 8.850865 7.639640 3.340623 7.706703 38 H 11.113031 10.540834 9.409806 4.073035 5.627615 39 H 13.384813 12.610734 11.561542 5.818419 3.488854 40 H 12.663885 11.238469 10.557857 4.853388 3.490808 41 H 10.203363 8.824278 8.115058 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229451 2.076829 4.559111 11.819206 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561604 0.000000 16 C 4.344733 3.973153 3.596003 2.563604 1.398168 17 C 4.845669 4.977260 4.736198 3.832049 2.395783 18 C 5.237635 5.729021 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529556 4.650702 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510366 3.564258 2.565715 3.609043 23 C 8.803977 7.155894 5.615628 4.720324 5.829867 24 C 9.012552 7.591861 5.670035 4.785937 5.750577 25 C 10.377627 9.017453 6.990918 6.156748 7.027546 26 C 11.481551 9.980701 8.107877 7.287179 8.231471 27 C 12.749218 11.304550 9.344693 8.548200 9.429064 28 C 13.017580 11.747463 9.605190 8.834267 9.585643 29 C 12.061789 10.948509 8.689412 7.934544 8.580378 30 C 10.717841 9.578538 7.347813 6.561118 7.249650 31 C 14.392048 13.155757 10.978237 10.229297 10.940141 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495498 3.750806 3.837960 2.795647 2.181871 35 H 6.026300 6.686944 6.189007 5.445068 3.883778 36 H 5.947963 5.246322 2.895077 2.195103 2.667038 37 H 9.627320 7.870592 6.525838 5.665650 6.792305 38 H 11.451388 9.813126 8.150430 7.331465 8.366450 39 H 13.614513 12.086777 10.224342 9.433991 10.358326 40 H 12.455957 11.492253 9.143960 8.431330 8.956367 41 H 10.017128 9.040515 6.715178 5.953575 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481327 5.646960 6.067215 5.479315 4.284496 23 C 6.414967 7.602349 8.202049 7.777733 6.647825 24 C 6.527168 7.604944 7.972619 7.379530 6.293724 25 C 7.832807 8.820437 9.069043 8.415447 7.410135 26 C 8.945293 9.968630 10.312207 9.730752 8.717217 27 C 10.172050 11.131834 11.384879 10.759263 9.803849 28 C 10.416312 11.275078 11.357239 10.635649 9.762934 29 C 9.485151 10.280401 10.246934 9.451549 8.620876 30 C 8.160472 9.013469 9.047371 8.270071 7.369424 31 C 11.776173 12.586605 12.607947 11.866746 11.047561 32 H 5.000554 5.241987 5.486656 5.394426 5.087133 33 H 4.300750 5.449102 6.348527 6.246869 5.236276 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272329 8.465930 9.144892 8.791924 7.676538 38 H 8.983529 10.075283 10.557483 10.066536 9.009344 39 H 11.048862 12.032376 12.346604 11.765135 10.798661 40 H 9.907340 10.605314 10.431486 9.569856 8.831235 41 H 7.503739 8.288953 8.208087 7.354533 6.493002 42 H 4.066164 5.018161 5.097512 4.181089 2.926764 43 H 4.459001 5.692767 6.155187 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506595 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472024 5.549002 4.971921 3.755136 2.420685 30 C 5.105828 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842525 10.005952 11.351720 33 H 4.647221 5.271736 6.603642 7.213389 8.658367 34 H 3.873504 4.588179 6.223191 6.566497 7.935158 35 H 6.005747 7.061176 9.142897 8.881037 9.915776 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202629 4.841465 2.712804 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403776 40 H 6.954594 6.192071 5.917893 4.623392 3.405004 41 H 4.477386 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088107 5.900056 7.096279 43 H 2.770797 3.486514 5.206123 5.384998 6.700211 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487295 13.738764 13.958789 12.959231 11.629350 33 H 9.507348 10.859044 11.417975 10.729577 9.360933 34 H 8.931244 10.212911 10.598091 9.781300 8.437587 35 H 11.153745 12.180379 12.100514 10.974755 9.830279 36 H 6.252468 7.325328 7.314264 6.223366 4.923579 37 H 2.884849 4.218161 5.267003 5.308228 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300310 9.451342 9.560342 8.541178 7.253259 43 H 7.709361 8.960079 9.317243 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836678 4.164461 0.000000 34 H 11.984372 5.223677 3.852406 0.000000 35 H 13.307591 6.126669 7.329453 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598441 10.681449 7.212191 6.970561 10.069936 38 H 4.576430 12.486842 9.236160 8.839393 11.426751 39 H 2.672284 14.623229 11.575193 11.020771 13.142560 40 H 2.674149 13.303325 11.360262 10.304011 11.101888 41 H 4.593631 10.882837 8.935052 7.895923 8.978545 42 H 10.884174 4.586840 3.829284 4.541557 6.136278 43 H 10.692097 5.131896 2.758261 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607703 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547975 6.333953 4.960909 4.306049 0.000000 41 H 4.114997 4.805210 4.303147 4.959296 2.478228 42 H 2.668501 7.061977 8.473786 10.384885 8.879235 43 H 3.314898 6.033932 7.672059 9.782425 9.039678 41 42 43 41 H 0.000000 42 H 6.513150 0.000000 43 H 6.669728 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470038405 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000005 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1951. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2490 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1951. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0070 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 0.000000191 0.000000099 0.000000168 2 9 -0.000001555 -0.000000449 0.000000702 3 9 -0.000000530 -0.000000191 -0.000000435 4 8 -0.000000568 -0.000000165 -0.000000011 5 1 -0.000000566 -0.000000169 0.000000265 6 7 -0.000001526 -0.000000433 -0.000000640 7 7 -0.000001219 -0.000000321 -0.000000856 8 7 -0.000000978 -0.000000417 -0.000000618 9 7 0.000000522 0.000000188 0.000000051 10 7 0.000002571 0.000000823 0.000000476 11 6 -0.000001523 -0.000000676 -0.000000870 12 6 -0.000001124 -0.000000434 -0.000000741 13 6 -0.000000612 -0.000000216 -0.000000581 14 6 -0.000000518 -0.000000147 -0.000000151 15 6 -0.000000778 -0.000000217 -0.000000025 16 6 -0.000001015 -0.000000300 0.000000314 17 6 -0.000001252 -0.000000362 0.000000463 18 6 -0.000001247 -0.000000336 0.000000334 19 6 -0.000000992 -0.000000339 0.000000037 20 6 -0.000000803 -0.000000280 -0.000000163 21 6 -0.000000108 -0.000000040 -0.000000139 22 6 0.000000198 0.000000039 -0.000000025 23 6 0.000000645 0.000000201 0.000000284 24 6 0.000000764 0.000000270 0.000000250 25 6 0.000001156 0.000000392 0.000000300 26 6 0.000001448 0.000000487 0.000000383 27 6 0.000001813 0.000000500 0.000000445 28 6 0.000001905 0.000000594 0.000000331 29 6 0.000001627 0.000000573 0.000000182 30 6 0.000001258 0.000000377 0.000000182 31 6 0.000002219 0.000000794 0.000000607 32 1 -0.000001805 -0.000000611 -0.000000896 33 1 -0.000001006 -0.000000330 -0.000000516 34 1 -0.000001069 -0.000000306 0.000000388 35 1 -0.000001437 -0.000000416 0.000000478 36 1 -0.000000062 -0.000000060 -0.000000230 37 1 0.000000794 0.000000260 0.000000425 38 1 0.000001376 0.000000466 0.000000471 39 1 0.000002011 0.000000669 0.000000587 40 1 0.000001679 0.000000545 0.000000213 41 1 0.000001037 0.000000327 0.000000105 42 1 -0.000000521 -0.000000214 -0.000000799 43 1 -0.000000400 -0.000000171 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000020 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 23 24 25 107 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00074 0.00277 0.00323 0.00512 0.00657 Eigenvalues --- 0.01138 0.01484 0.01553 0.01706 0.01798 Eigenvalues --- 0.01813 0.01848 0.01948 0.02072 0.02077 Eigenvalues --- 0.02103 0.02136 0.02138 0.02147 0.02179 Eigenvalues --- 0.02189 0.02192 0.02211 0.02220 0.02315 Eigenvalues --- 0.02407 0.02434 0.02489 0.02507 0.02549 Eigenvalues --- 0.02560 0.03979 0.04806 0.05038 0.05509 Eigenvalues --- 0.05891 0.06303 0.06689 0.07053 0.07392 Eigenvalues --- 0.07705 0.08549 0.09328 0.11314 0.12740 Eigenvalues --- 0.15004 0.15590 0.15787 0.15935 0.15968 Eigenvalues --- 0.15996 0.16008 0.16011 0.16065 0.16086 Eigenvalues --- 0.16239 0.16329 0.19103 0.21438 0.22070 Eigenvalues --- 0.22714 0.23021 0.23220 0.23607 0.23803 Eigenvalues --- 0.23856 0.24153 0.24220 0.24690 0.25008 Eigenvalues --- 0.25148 0.25317 0.25855 0.26281 0.26596 Eigenvalues --- 0.27751 0.28792 0.32023 0.33821 0.34266 Eigenvalues --- 0.34432 0.34607 0.34989 0.35241 0.35355 Eigenvalues --- 0.35368 0.35384 0.35451 0.35555 0.35850 Eigenvalues --- 0.35911 0.36074 0.36258 0.36656 0.40159 Eigenvalues --- 0.40552 0.40943 0.41329 0.42118 0.42600 Eigenvalues --- 0.43309 0.43995 0.44756 0.45730 0.45836 Eigenvalues --- 0.46689 0.46820 0.47052 0.47995 0.48700 Eigenvalues --- 0.49902 0.50623 0.51801 0.52238 0.52657 Eigenvalues --- 0.53489 0.53947 0.54521 0.55815 0.57381 Eigenvalues --- 0.60101 0.67122 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.23243079D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.42782013D-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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79257 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 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2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18778 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08075 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00911 -0.00000 0.00000 -0.00000 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0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20172 D49 2.23851 -0.00000 0.00000 -0.00001 -0.00001 2.23850 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08275 D72 -3.11809 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00315 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13211 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09284 -0.00000 0.00000 -0.00003 -0.00003 -3.09287 D80 0.04956 -0.00000 0.00000 -0.00003 -0.00003 0.04953 D81 0.05903 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-2.219529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200639 5.357229 7.722669 2 9 0 -0.350068 7.417836 1.469997 3 9 0 2.952522 10.149519 4.814060 4 8 0 2.730007 5.925611 5.047771 5 1 0 1.785386 5.732423 4.980166 6 7 0 5.158024 6.088402 1.631705 7 7 0 4.905978 8.150199 2.525427 8 7 0 4.745922 7.199263 3.470927 9 7 0 1.882812 7.727773 8.746260 10 7 0 -0.105452 9.146823 15.942416 11 6 0 5.151544 7.433794 1.444375 12 6 0 4.894522 5.980134 2.920720 13 6 0 4.414288 7.548998 4.828283 14 6 0 2.914492 7.317069 5.135129 15 6 0 2.014348 8.094505 4.123229 16 6 0 1.193762 7.391078 3.236267 17 6 0 0.433742 8.105490 2.322857 18 6 0 0.417019 9.501025 2.306738 19 6 0 1.256501 10.198829 3.160293 20 6 0 2.045247 9.486297 4.024104 21 6 0 2.562827 7.842211 6.470925 22 6 0 2.206224 7.121747 7.593400 23 6 0 1.769311 5.504716 9.340530 24 6 0 1.643076 6.851369 9.725534 25 6 0 1.270662 7.321038 11.068370 26 6 0 1.069829 6.427779 12.128654 27 6 0 0.715832 6.893175 13.384853 28 6 0 0.558390 8.268922 13.596041 29 6 0 0.758923 9.171530 12.542655 30 6 0 1.112168 8.695786 11.291347 31 6 0 0.192342 8.753064 14.890452 32 1 0 5.339357 7.900555 0.486710 33 1 0 4.803794 5.067529 3.491685 34 1 0 1.168458 6.308331 3.198777 35 1 0 -0.298981 9.996164 1.650188 36 1 0 2.576860 8.920258 6.596042 37 1 0 1.618869 4.621665 9.947170 38 1 0 1.191202 5.359513 11.987039 39 1 0 0.562073 6.197521 14.202265 40 1 0 0.636649 10.236033 12.709979 41 1 0 1.268677 9.385527 10.469713 42 1 0 4.668215 8.597186 4.970389 43 1 0 4.999009 6.932081 5.514889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060319 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799023 4.440953 4.571710 0.966541 0.000000 6 N 6.810329 5.668564 5.611087 4.194196 4.765879 7 N 6.490829 5.410758 3.612632 4.005729 4.648600 8 N 5.286668 5.479106 3.704632 2.858766 3.632382 9 N 2.601583 7.617468 4.740393 4.200518 4.263143 10 N 9.340414 14.577385 11.584339 11.709369 11.636337 11 C 7.241335 5.501695 4.854446 4.595968 5.169865 12 C 5.541094 5.628259 4.973919 3.035201 3.737567 13 C 4.252242 5.830470 2.983232 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525854 3.617732 2.362308 2.463950 2.523133 16 C 5.027738 2.346025 3.632033 2.790913 2.478375 17 C 6.311326 1.347070 4.090036 4.177303 3.810470 18 C 7.048734 2.372390 3.624359 5.064263 4.818921 19 C 6.719208 3.629337 2.369359 4.898386 4.851849 20 C 5.545514 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802959 2.867182 2.393047 2.697774 22 C 1.769256 6.642165 4.177211 2.860999 2.989368 23 C 1.680854 8.372400 6.592656 4.419034 4.366335 24 C 2.560235 8.511604 6.059292 4.890799 4.877583 25 C 3.989376 9.734726 7.067202 6.350158 6.313071 26 C 4.673062 10.798300 8.420164 7.290216 7.217785 27 C 6.051786 11.973939 9.437429 8.631339 8.551612 28 C 6.758064 12.189773 9.294713 9.125784 9.064913 29 C 6.313455 11.265393 8.093178 8.402050 8.370922 30 C 5.006615 10.011503 6.888794 7.019508 7.004695 31 C 8.181814 13.497617 10.540510 10.550478 10.482167 32 H 8.287289 5.793913 5.429620 5.613590 6.125574 33 H 4.976099 6.014437 5.567989 2.730989 3.430516 34 H 4.736622 2.554525 4.532852 2.450243 1.971197 35 H 8.040077 2.585122 4.539369 6.106369 5.797657 36 H 3.755796 6.091019 2.197195 3.374686 3.660571 37 H 2.414108 9.140993 7.660589 5.190281 5.092411 38 H 4.382217 10.826836 8.803296 7.130345 7.041902 39 H 6.736183 12.823097 10.462835 9.411622 9.314501 40 H 7.149970 11.629834 8.228991 9.037218 9.019541 41 H 4.964070 9.353450 5.950246 6.595753 6.614173 42 H 4.915414 6.231113 2.319004 3.301507 4.064193 43 H 3.896835 6.723818 3.877006 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001966 6.929411 6.025435 0.000000 10 N 15.551675 14.356995 13.522828 7.599445 0.000000 11 C 1.358386 1.319929 2.080012 8.005534 15.516562 12 C 1.320120 2.205804 1.345766 6.786867 14.303575 13 C 3.592297 2.430298 1.440386 4.668070 12.103927 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484957 3.304178 2.947617 4.639419 12.053801 16 C 4.470678 3.855140 3.565066 5.563109 12.892511 17 C 5.183162 4.477044 4.553482 6.595649 13.669949 18 C 5.880373 4.692899 5.039130 6.838159 13.650280 19 C 5.869759 4.233039 4.611935 6.140147 12.897454 20 C 5.192172 3.494993 3.581923 5.041582 12.115565 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732216 5.833587 4.842609 1.341995 8.896677 23 C 8.440975 7.955054 6.795877 2.303915 7.769465 24 C 8.857034 8.010932 6.990622 1.335865 6.853910 25 C 10.280157 9.321207 8.355441 2.435642 5.383634 26 C 11.270069 10.483546 9.437430 3.713693 4.829004 27 C 12.590363 11.707458 10.706132 4.855404 3.506361 28 C 13.002178 11.894289 11.008974 5.056412 2.591694 29 C 12.161686 10.889722 10.103576 4.214282 3.508009 30 C 10.792408 9.567236 8.752297 2.829912 4.828922 31 C 14.406693 13.246723 12.391729 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955318 16.434050 33 H 2.151090 3.232174 2.132620 6.574161 13.991499 34 H 4.291937 4.220774 3.696765 5.770589 13.117936 35 H 6.711918 5.591532 6.048866 7.762735 14.318750 36 H 6.271081 4.752650 4.175284 2.554831 9.726297 37 H 9.155540 8.850871 7.639647 3.340623 7.706706 38 H 11.113051 10.540853 9.409829 4.073036 5.627614 39 H 13.384830 12.610750 11.561561 5.818420 3.488854 40 H 12.663879 11.238460 10.557849 4.853386 3.490809 41 H 10.203354 8.824266 8.115047 2.468927 5.647627 42 H 4.204845 2.496831 2.051490 4.771955 11.978121 43 H 3.976958 3.229450 2.076829 4.559119 11.819219 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177894 3.769880 2.560155 1.561604 0.000000 16 C 4.344738 3.973155 3.596004 2.563604 1.398168 17 C 4.845675 4.977262 4.736200 3.832049 2.395783 18 C 5.237637 5.729020 5.113390 4.359682 2.798106 19 C 5.075545 5.575839 4.446955 3.866969 2.435109 20 C 4.529554 4.650700 3.164204 2.587569 1.395659 21 C 5.668728 4.637682 2.492420 1.477767 2.424079 22 C 6.825159 5.510369 3.564262 2.565715 3.609039 23 C 8.803983 7.155901 5.615636 4.720324 5.829861 24 C 9.012556 7.591867 5.670042 4.785938 5.750570 25 C 10.377632 9.017460 6.990925 6.156748 7.027539 26 C 11.481563 9.980717 8.107894 7.287181 8.231459 27 C 12.749229 11.304565 9.344709 8.548202 9.429052 28 C 13.017584 11.747470 9.605197 8.834267 9.585635 29 C 12.061786 10.948508 8.689410 7.934542 8.580374 30 C 10.717837 9.578536 7.347810 6.561116 7.249647 31 C 14.392052 13.155764 10.978244 10.229297 10.940133 32 H 1.081786 3.132140 4.452932 5.275246 4.931285 33 H 3.148272 1.080315 2.845329 3.366125 4.164425 34 H 4.495505 3.750811 3.837963 2.795648 2.181871 35 H 6.026303 6.686944 6.189008 5.445068 3.883778 36 H 5.947962 5.246320 2.895076 2.195103 2.667038 37 H 9.627326 7.870600 6.525845 5.665650 6.792299 38 H 11.451407 9.813149 8.150455 7.331468 8.366436 39 H 13.614528 12.086796 10.224363 9.433993 10.358312 40 H 12.455949 11.492248 9.143951 8.431327 8.956365 41 H 10.017118 9.040506 6.715165 5.953572 6.519250 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765291 1.092663 2.153519 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541310 4.669988 4.969568 4.268538 2.992965 22 C 4.481320 5.646952 6.067207 5.479310 4.284493 23 C 6.414955 7.602335 8.202036 7.777724 6.647820 24 C 6.527156 7.604929 7.972605 7.379520 6.293718 25 C 7.832794 8.820419 9.069026 8.415436 7.410128 26 C 8.945270 9.968599 10.312178 9.730733 8.717207 27 C 10.172027 11.131803 11.384850 10.759243 9.803839 28 C 10.416296 11.275057 11.357218 10.635635 9.762925 29 C 9.485144 10.280392 10.246925 9.451542 8.620871 30 C 8.160467 9.013463 9.047366 8.270067 7.369420 31 C 11.776157 12.586583 12.607925 11.866731 11.047552 32 H 5.000559 5.241993 5.486658 5.394425 5.087131 33 H 4.300750 5.449102 6.348525 6.246867 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942010 4.849424 4.837389 3.896468 2.686611 37 H 7.272317 8.465915 9.144878 8.791915 7.676533 38 H 8.983500 10.075244 10.557447 10.066513 9.009332 39 H 11.048834 12.032337 12.346567 11.765111 10.798648 40 H 9.907339 10.605314 10.431485 9.569854 8.831232 41 H 7.503744 8.288961 8.208094 7.354538 6.493003 42 H 4.066165 5.018162 5.097512 4.181088 2.926762 43 H 4.459002 5.692768 6.155187 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019930 4.726681 3.019098 2.506596 1.400874 27 C 7.219035 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216947 4.262255 2.791941 29 C 6.472022 5.549002 4.971923 3.755136 2.420685 30 C 5.105826 4.165257 3.797427 2.476995 1.401702 31 C 8.794162 7.743635 6.621196 5.691876 4.221586 32 H 6.597223 7.805646 9.842530 10.005956 11.351724 33 H 4.647221 5.271740 6.603650 7.213397 8.658375 34 H 3.873501 4.588171 6.223178 6.566484 7.935144 35 H 6.005744 7.061167 9.142881 8.881021 9.915756 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943629 38 H 6.202633 4.841467 2.712804 2.746675 2.167451 39 H 8.153627 6.872738 5.057062 4.651581 3.403776 40 H 6.954591 6.192069 5.917895 4.623393 3.405004 41 H 4.477382 3.778475 4.072639 2.667571 2.149537 42 H 2.693373 3.888252 6.088115 5.900064 7.096287 43 H 2.770798 3.486521 5.206136 5.385010 6.700224 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418001 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451179 3.715228 32 H 12.487305 13.738774 13.958792 12.959227 11.629346 33 H 9.507365 10.859060 11.417984 10.729578 9.360932 34 H 8.931220 10.212888 10.598075 9.781293 8.437582 35 H 11.153710 12.180343 12.100489 10.974745 9.830272 36 H 6.252470 7.325330 7.314263 6.223363 4.923576 37 H 2.884850 4.218163 5.267006 5.308231 4.319955 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300329 9.451360 9.560350 8.541174 7.253254 43 H 7.709387 8.960104 9.317255 8.507818 7.182315 31 32 33 34 35 31 C 0.000000 32 H 15.319475 0.000000 33 H 12.836687 4.164461 0.000000 34 H 11.984356 5.223685 3.852408 0.000000 35 H 13.307565 6.126673 7.329452 4.260471 0.000000 36 H 8.631982 6.781970 5.425844 4.510784 5.821469 37 H 6.598444 10.681454 7.212200 6.970547 10.069920 38 H 4.576430 12.486859 9.236184 8.839362 11.426708 39 H 2.672284 14.623242 11.575214 11.020741 13.142516 40 H 2.674149 13.303316 11.360258 10.304011 11.101887 41 H 4.593631 10.882827 8.935045 7.895929 8.978554 42 H 10.884181 4.586840 3.829284 4.541560 6.136278 43 H 10.692110 5.131896 2.758263 4.519575 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607707 2.210969 0.000000 39 H 8.326301 4.658967 2.450569 0.000000 40 H 6.547970 6.333956 4.960909 4.306049 0.000000 41 H 4.114990 4.805213 4.303147 4.959296 2.478228 42 H 2.668499 7.061985 8.473814 10.384909 8.879223 43 H 3.314897 6.033944 7.672098 9.782458 9.039669 41 42 43 41 H 0.000000 42 H 6.513133 0.000000 43 H 6.669712 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167483 0.0585085 0.0553872 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 2805.6471854582 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2427 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3341 2671. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0070 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 0.000000182 0.000000062 0.000000221 2 9 -0.000001512 -0.000000421 0.000000717 3 9 -0.000000531 -0.000000206 -0.000000457 4 8 -0.000000511 -0.000000194 -0.000000027 5 1 -0.000000598 -0.000000144 0.000000277 6 7 -0.000001493 -0.000000582 -0.000000806 7 7 -0.000001199 -0.000000532 -0.000000807 8 7 -0.000000980 -0.000000319 -0.000000773 9 7 0.000000526 0.000000150 0.000000062 10 7 0.000002567 0.000000835 0.000000511 11 6 -0.000001570 -0.000000397 -0.000000777 12 6 -0.000001146 -0.000000354 -0.000000472 13 6 -0.000000596 -0.000000236 -0.000000641 14 6 -0.000000524 -0.000000159 -0.000000220 15 6 -0.000000714 -0.000000320 0.000000090 16 6 -0.000001063 -0.000000310 0.000000242 17 6 -0.000001307 -0.000000328 0.000000422 18 6 -0.000001253 -0.000000430 0.000000304 19 6 -0.000001022 -0.000000285 0.000000022 20 6 -0.000000768 -0.000000175 -0.000000115 21 6 -0.000000128 -0.000000081 -0.000000159 22 6 0.000000167 0.000000079 0.000000114 23 6 0.000000634 0.000000230 0.000000267 24 6 0.000000757 0.000000243 0.000000217 25 6 0.000001186 0.000000394 0.000000235 26 6 0.000001445 0.000000472 0.000000415 27 6 0.000001795 0.000000739 0.000000505 28 6 0.000001890 0.000000606 0.000000405 29 6 0.000001576 0.000000455 0.000000371 30 6 0.000001248 0.000000393 0.000000198 31 6 0.000002292 0.000000687 0.000000311 32 1 -0.000001785 -0.000000628 -0.000000952 33 1 -0.000001012 -0.000000373 -0.000000513 34 1 -0.000001074 -0.000000315 0.000000394 35 1 -0.000001443 -0.000000415 0.000000481 36 1 -0.000000066 -0.000000006 -0.000000225 37 1 0.000000807 0.000000291 0.000000407 38 1 0.000001403 0.000000445 0.000000452 39 1 0.000002034 0.000000670 0.000000558 40 1 0.000001672 0.000000522 0.000000186 41 1 0.000001026 0.000000334 0.000000077 42 1 -0.000000509 -0.000000213 -0.000000783 43 1 -0.000000404 -0.000000186 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 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 23 24 25 108 DE= -1.59D-11 DEPred=-2.22D-12 R= 7.17D+00 Trust test= 7.17D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00067 0.00260 0.00335 0.00515 0.00656 Eigenvalues --- 0.01141 0.01489 0.01554 0.01706 0.01799 Eigenvalues --- 0.01816 0.01850 0.01950 0.02072 0.02077 Eigenvalues --- 0.02102 0.02135 0.02138 0.02147 0.02179 Eigenvalues --- 0.02188 0.02191 0.02211 0.02220 0.02308 Eigenvalues --- 0.02410 0.02434 0.02492 0.02507 0.02548 Eigenvalues --- 0.02556 0.03993 0.04841 0.05034 0.05509 Eigenvalues --- 0.05932 0.06292 0.06693 0.07058 0.07497 Eigenvalues --- 0.07733 0.08556 0.09337 0.11319 0.12734 Eigenvalues --- 0.14985 0.15620 0.15797 0.15937 0.15963 Eigenvalues --- 0.15996 0.16007 0.16010 0.16064 0.16086 Eigenvalues --- 0.16245 0.16341 0.19097 0.21379 0.22070 Eigenvalues --- 0.22722 0.23017 0.23231 0.23605 0.23836 Eigenvalues --- 0.23855 0.24154 0.24247 0.24703 0.25009 Eigenvalues --- 0.25149 0.25314 0.25856 0.26292 0.26608 Eigenvalues --- 0.27737 0.28805 0.32108 0.34001 0.34288 Eigenvalues --- 0.34416 0.34663 0.34987 0.35242 0.35355 Eigenvalues --- 0.35368 0.35383 0.35452 0.35557 0.35850 Eigenvalues --- 0.35915 0.36120 0.36334 0.36742 0.40062 Eigenvalues --- 0.40550 0.40940 0.41300 0.42126 0.42603 Eigenvalues --- 0.43309 0.44021 0.44785 0.45731 0.45924 Eigenvalues --- 0.46688 0.46826 0.47070 0.48021 0.48736 Eigenvalues --- 0.49926 0.50647 0.51791 0.52279 0.52638 Eigenvalues --- 0.53473 0.53945 0.54517 0.55820 0.57368 Eigenvalues --- 0.60176 0.67546 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.10735505D-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= 6.70394275D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005701 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00001 0.00001 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 -0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 -0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08075 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00001 -0.00001 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17964 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 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0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08275 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13211 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09287 0.00000 0.00000 0.00008 0.00008 -3.09279 D80 0.04953 0.00000 0.00000 0.00008 0.00008 0.04961 D81 0.05900 0.00000 0.00000 0.00008 0.00008 0.05908 D82 -3.08178 0.00000 0.00000 0.00008 0.00008 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.011844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200603 5.357232 7.722662 2 9 0 -0.350034 7.417875 1.469943 3 9 0 2.952524 10.149522 4.814066 4 8 0 2.729967 5.925616 5.047765 5 1 0 1.785344 5.732438 4.980157 6 7 0 5.158029 6.088376 1.631730 7 7 0 4.905988 8.150176 2.525445 8 7 0 4.745915 7.199244 3.470945 9 7 0 1.882792 7.727777 8.746259 10 7 0 -0.105412 9.146809 15.942436 11 6 0 5.151561 7.433767 1.444397 12 6 0 4.894512 5.980112 2.920742 13 6 0 4.414270 7.548984 4.828297 14 6 0 2.914467 7.317072 5.135126 15 6 0 2.014345 8.094518 4.123215 16 6 0 1.193767 7.391101 3.236238 17 6 0 0.433767 8.105521 2.322818 18 6 0 0.417055 9.501055 2.306703 19 6 0 1.256529 10.198851 3.160274 20 6 0 2.045256 9.486310 4.024095 21 6 0 2.562798 7.842215 6.470921 22 6 0 2.206194 7.121751 7.593396 23 6 0 1.769287 5.504719 9.340526 24 6 0 1.643061 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069926 6.427782 12.128678 27 6 0 0.715939 6.893174 13.384882 28 6 0 0.558410 8.268914 13.596052 29 6 0 0.758845 9.171518 12.542646 30 6 0 1.112080 8.695778 11.291332 31 6 0 0.192372 8.753052 14.890468 32 1 0 5.339389 7.900524 0.486733 33 1 0 4.803770 5.067509 3.491709 34 1 0 1.168457 6.308354 3.198744 35 1 0 -0.298930 9.996202 1.650143 36 1 0 2.576834 8.920261 6.596039 37 1 0 1.618840 4.621669 9.947166 38 1 0 1.191374 5.359523 11.987077 39 1 0 0.562258 6.197524 14.202311 40 1 0 0.636502 10.236016 12.709956 41 1 0 1.268514 9.385517 10.469682 42 1 0 4.668207 8.597169 4.970405 43 1 0 4.998975 6.932060 5.514910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060346 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571710 0.966541 0.000000 6 N 6.810315 5.668553 5.611099 4.194195 4.765885 7 N 6.490818 5.410741 3.612644 4.005726 4.648601 8 N 5.286654 5.479097 3.704642 2.858765 3.632385 9 N 2.601584 7.617501 4.740392 4.200518 4.263144 10 N 9.340412 14.577452 11.584344 11.709369 11.636342 11 C 7.241323 5.501677 4.854459 4.595966 5.169869 12 C 5.541078 5.628254 4.973930 3.035201 3.737574 13 C 4.252228 5.830465 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523135 16 C 5.027757 2.346025 3.632033 2.790911 2.478382 17 C 6.311348 1.347070 4.090036 4.177302 3.810476 18 C 7.048753 2.372390 3.624360 5.064262 4.818925 19 C 6.719221 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867180 2.393046 2.697771 22 C 1.769257 6.642188 4.177209 2.860999 2.989368 23 C 1.680854 8.372440 6.592654 4.419033 4.366341 24 C 2.560235 8.511647 6.059290 4.890798 4.877587 25 C 3.989375 9.734777 7.067202 6.350157 6.313076 26 C 4.673060 10.798389 8.420159 7.290215 7.217803 27 C 6.051784 11.974030 9.437426 8.631339 8.551628 28 C 6.758062 12.189834 9.294716 9.125783 9.064917 29 C 6.313453 11.265417 8.093186 8.402050 8.370914 30 C 5.006614 10.011519 6.888801 7.019508 7.004684 31 C 8.181811 13.497681 10.540514 10.550478 10.482172 32 H 8.287277 5.793892 5.429634 5.613586 6.125577 33 H 4.976080 6.014437 5.567998 2.730992 3.430526 34 H 4.736643 2.554527 4.532851 2.450241 1.971207 35 H 8.040099 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091024 2.197192 3.374686 3.660567 37 H 2.414109 9.141037 7.660587 5.190281 5.092418 38 H 4.382213 10.826951 8.803285 7.130343 7.041931 39 H 6.736180 12.823211 10.462830 9.411621 9.314525 40 H 7.149969 11.629835 8.229004 9.037218 9.019526 41 H 4.964070 9.353428 5.950259 6.595752 6.614150 42 H 4.915402 6.231108 2.319011 3.301507 4.064194 43 H 3.896811 6.723813 3.877010 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929406 6.025426 0.000000 10 N 15.551660 14.356987 13.522813 7.599446 0.000000 11 C 1.358386 1.319929 2.080012 8.005529 15.516554 12 C 1.320120 2.205804 1.345766 6.786857 14.303556 13 C 3.592297 2.430298 1.440386 4.668059 12.103911 14 C 4.337862 3.386836 2.477415 3.778004 11.369501 15 C 4.484959 3.304175 2.947617 4.639433 12.053824 16 C 4.470672 3.855128 3.565060 5.563132 12.892551 17 C 5.183158 4.477032 4.553476 6.595677 13.670003 18 C 5.880374 4.692893 5.039129 6.838185 13.650336 19 C 5.869766 4.233040 4.611938 6.140166 12.897494 20 C 5.192180 3.494997 3.581928 5.041593 12.115588 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732210 5.833582 4.842601 1.341995 8.896677 23 C 8.440957 7.955041 6.795860 2.303915 7.769462 24 C 8.857021 8.010922 6.990607 1.335865 6.853909 25 C 10.280142 9.321197 8.355426 2.435643 5.383633 26 C 11.270036 10.483516 9.437393 3.713691 4.829004 27 C 12.590332 11.707432 10.706098 4.855403 3.506361 28 C 13.002163 11.894280 11.008959 5.056413 2.591694 29 C 12.161689 10.889732 10.103581 4.214285 3.508009 30 C 10.792413 9.567247 8.752304 2.829916 4.828921 31 C 14.406678 13.246714 12.391714 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574149 13.991474 34 H 4.291924 4.220757 3.696753 5.770611 13.117974 35 H 6.711918 5.591524 6.048864 7.762766 14.318819 36 H 6.271085 4.752655 4.175287 2.554831 9.726300 37 H 9.155522 8.850857 7.639629 3.340623 7.706698 38 H 11.113001 10.540806 9.409774 4.073032 5.627615 39 H 13.384788 12.610712 11.561516 5.818418 3.488854 40 H 12.663894 11.238483 10.557868 4.853390 3.490808 41 H 10.203375 8.824296 8.115074 2.468932 5.647627 42 H 4.204845 2.496833 2.051490 4.771944 11.978105 43 H 3.976957 3.229451 2.076829 4.559098 11.819187 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769883 2.560154 1.561603 0.000000 16 C 4.344727 3.973152 3.596000 2.563604 1.398168 17 C 4.845664 4.977260 4.736196 3.832048 2.395783 18 C 5.237633 5.729023 5.113388 4.359681 2.798106 19 C 5.075549 5.575845 4.446956 3.866968 2.435109 20 C 4.529560 4.650707 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825154 5.510361 3.564252 2.565715 3.609049 23 C 8.803968 7.155882 5.615618 4.720323 5.829875 24 C 9.012546 7.591851 5.670025 4.785937 5.750585 25 C 10.377621 9.017442 6.990907 6.156747 7.027557 26 C 11.481534 9.980679 8.107854 7.287177 8.231487 27 C 12.749203 11.304529 9.344672 8.548199 9.429081 28 C 13.017574 11.747452 9.605180 8.834268 9.585656 29 C 12.061794 10.948509 8.689415 7.934547 8.580386 30 C 10.717846 9.578539 7.347817 6.561121 7.249655 31 C 14.392043 13.155746 10.978228 10.229298 10.940154 32 H 1.081786 3.132140 4.452932 5.275245 4.931283 33 H 3.148273 1.080315 2.845328 3.366128 4.164430 34 H 4.495488 3.750802 3.837956 2.795646 2.181870 35 H 6.026298 6.686946 6.189006 5.445068 3.883778 36 H 5.947966 5.246324 2.895079 2.195103 2.667040 37 H 9.627311 7.870580 6.525828 5.665650 6.792313 38 H 11.451362 9.813093 8.150394 7.331459 8.366469 39 H 13.614492 12.086748 10.224313 9.433988 10.358345 40 H 12.455970 11.492261 9.143971 8.431335 8.956370 41 H 10.017143 9.040527 6.715196 5.953580 6.519247 42 H 3.744312 3.331864 1.087828 2.177472 2.830790 43 H 4.104153 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669995 4.969575 4.268542 2.992968 22 C 4.481337 5.646971 6.067225 5.479322 4.284501 23 C 6.414982 7.602368 8.202066 7.777744 6.647831 24 C 6.527184 7.604964 7.972638 7.379543 6.293732 25 C 7.832826 8.820461 9.069067 8.415464 7.410145 26 C 8.945324 9.968671 10.312247 9.730779 8.717232 27 C 10.172081 11.131876 11.384921 10.759292 9.803865 28 C 10.416333 11.275107 11.357269 10.635671 9.762946 29 C 9.485161 10.280413 10.246947 9.451561 8.620884 30 C 8.160478 9.013477 9.047380 8.270079 7.369430 31 C 11.776196 12.586635 12.607979 11.866770 11.047574 32 H 5.000546 5.241980 5.486653 5.394429 5.087137 33 H 4.300752 5.449105 6.348530 6.246874 5.236281 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849428 4.837392 3.896470 2.686611 37 H 7.272345 8.465950 9.144910 8.791936 7.676545 38 H 8.983569 10.075335 10.557533 10.066568 9.009360 39 H 11.048900 12.032428 12.346655 11.765170 10.798679 40 H 9.907342 10.605316 10.431490 9.569861 8.831241 41 H 7.503733 8.288943 8.208078 7.354529 6.493002 42 H 4.066161 5.018158 5.097510 4.181089 2.926764 43 H 4.458999 5.692765 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403881 3.775200 2.420124 28 C 7.413982 6.329539 5.216944 4.262254 2.791940 29 C 6.472027 5.549004 4.971920 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621192 5.691875 4.221585 32 H 6.597224 7.805642 9.842518 10.005947 11.351716 33 H 4.647220 5.271730 6.603627 7.213377 8.658354 34 H 3.873507 4.588189 6.223207 6.566513 7.935177 35 H 6.005752 7.061188 9.142917 8.881060 9.915804 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841461 2.712803 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954599 6.192073 5.917891 4.623393 3.405004 41 H 4.477392 3.778479 4.072636 2.667571 2.149537 42 H 2.693372 3.888244 6.088098 5.900047 7.096270 43 H 2.770794 3.486504 5.206105 5.384981 6.700193 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487280 13.738751 13.958786 12.959237 11.629356 33 H 9.507322 10.859019 11.417960 10.729574 9.360931 34 H 8.931276 10.212943 10.598111 9.781308 8.437592 35 H 11.153793 12.180429 12.100550 10.974772 9.830290 36 H 6.252466 7.325327 7.314265 6.223371 4.923584 37 H 2.884848 4.218158 5.266999 5.308224 4.319949 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300285 9.451320 9.560333 8.541184 7.253267 43 H 7.709323 8.960043 9.317224 8.507817 7.182319 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836663 4.164462 0.000000 34 H 11.984394 5.223666 3.852406 0.000000 35 H 13.307630 6.126665 7.329456 4.260472 0.000000 36 H 8.631986 6.781975 5.425846 4.510787 5.821474 37 H 6.598437 10.681441 7.212176 6.970577 10.069958 38 H 4.576431 12.486818 9.236122 8.839434 11.426811 39 H 2.672284 14.623210 11.575161 11.020809 13.142623 40 H 2.674148 13.303339 11.360267 10.304011 11.101892 41 H 4.593631 10.882853 8.935062 7.895916 8.978535 42 H 10.884165 4.586841 3.829284 4.541553 6.136276 43 H 10.692078 5.131897 2.758259 4.519569 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210971 0.000000 39 H 8.326296 4.658964 2.450570 0.000000 40 H 6.547983 6.333948 4.960910 4.306049 0.000000 41 H 4.115006 4.805206 4.303146 4.959296 2.478228 42 H 2.668504 7.061968 8.473748 10.384854 8.879252 43 H 3.314898 6.033914 7.672004 9.782379 9.039689 41 42 43 41 H 0.000000 42 H 6.513175 0.000000 43 H 6.669749 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6467219920 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000079 0.000045 -0.000026 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3224 1113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1783 1289. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0070 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 0.000000195 0.000000064 0.000000157 2 9 -0.000001530 -0.000000427 0.000000738 3 9 -0.000000568 -0.000000216 -0.000000445 4 8 -0.000000598 -0.000000151 0.000000015 5 1 -0.000000558 -0.000000170 0.000000264 6 7 -0.000001482 -0.000000580 -0.000000703 7 7 -0.000001197 -0.000000417 -0.000000765 8 7 -0.000000990 -0.000000296 -0.000000764 9 7 0.000000504 0.000000138 0.000000090 10 7 0.000002555 0.000000840 0.000000513 11 6 -0.000001578 -0.000000519 -0.000000773 12 6 -0.000001172 -0.000000415 -0.000000628 13 6 -0.000000551 -0.000000218 -0.000000665 14 6 -0.000000440 -0.000000259 -0.000000215 15 6 -0.000000821 -0.000000157 -0.000000038 16 6 -0.000001020 -0.000000317 0.000000312 17 6 -0.000001269 -0.000000414 0.000000436 18 6 -0.000001265 -0.000000322 0.000000340 19 6 -0.000000985 -0.000000323 0.000000029 20 6 -0.000000757 -0.000000272 -0.000000130 21 6 -0.000000119 0.000000015 -0.000000114 22 6 0.000000163 0.000000042 0.000000004 23 6 0.000000667 0.000000242 0.000000318 24 6 0.000000840 0.000000252 0.000000170 25 6 0.000001133 0.000000351 0.000000267 26 6 0.000001440 0.000000477 0.000000433 27 6 0.000001807 0.000000527 0.000000452 28 6 0.000001876 0.000000644 0.000000421 29 6 0.000001629 0.000000531 0.000000215 30 6 0.000001235 0.000000438 0.000000218 31 6 0.000002276 0.000000722 0.000000452 32 1 -0.000001803 -0.000000624 -0.000000911 33 1 -0.000001002 -0.000000340 -0.000000546 34 1 -0.000001061 -0.000000303 0.000000380 35 1 -0.000001417 -0.000000410 0.000000482 36 1 -0.000000059 -0.000000035 -0.000000238 37 1 0.000000784 0.000000280 0.000000387 38 1 0.000001360 0.000000489 0.000000500 39 1 0.000002022 0.000000663 0.000000572 40 1 0.000001681 0.000000538 0.000000192 41 1 0.000001035 0.000000323 0.000000105 42 1 -0.000000551 -0.000000227 -0.000000793 43 1 -0.000000408 -0.000000165 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 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 23 24 25 109 DE= 2.00D-11 DEPred=-1.01D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00264 0.00324 0.00517 0.00651 Eigenvalues --- 0.01136 0.01482 0.01555 0.01708 0.01798 Eigenvalues --- 0.01810 0.01848 0.01948 0.02072 0.02077 Eigenvalues --- 0.02103 0.02136 0.02138 0.02147 0.02179 Eigenvalues --- 0.02187 0.02191 0.02212 0.02220 0.02304 Eigenvalues --- 0.02410 0.02434 0.02492 0.02507 0.02549 Eigenvalues --- 0.02556 0.03991 0.04845 0.05048 0.05507 Eigenvalues --- 0.05914 0.06299 0.06726 0.07077 0.07543 Eigenvalues --- 0.07724 0.08554 0.09324 0.11384 0.12741 Eigenvalues --- 0.15049 0.15607 0.15796 0.15938 0.15953 Eigenvalues --- 0.15996 0.16007 0.16010 0.16065 0.16086 Eigenvalues --- 0.16240 0.16315 0.19054 0.21394 0.22070 Eigenvalues --- 0.22716 0.23016 0.23240 0.23601 0.23807 Eigenvalues --- 0.23845 0.24156 0.24242 0.24703 0.25006 Eigenvalues --- 0.25145 0.25318 0.25856 0.26305 0.26614 Eigenvalues --- 0.27745 0.28829 0.32091 0.33987 0.34257 Eigenvalues --- 0.34415 0.34612 0.34988 0.35240 0.35355 Eigenvalues --- 0.35368 0.35383 0.35452 0.35557 0.35846 Eigenvalues --- 0.35917 0.36122 0.36249 0.36684 0.40073 Eigenvalues --- 0.40516 0.40981 0.41370 0.42125 0.42605 Eigenvalues --- 0.43302 0.43987 0.44779 0.45728 0.45882 Eigenvalues --- 0.46692 0.46831 0.47065 0.48017 0.48693 Eigenvalues --- 0.49941 0.50721 0.51786 0.52283 0.52614 Eigenvalues --- 0.53432 0.53942 0.54515 0.55824 0.57363 Eigenvalues --- 0.60155 0.67368 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.95470388D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17198000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 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0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00000 0.00000 -0.76027 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 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-0.00003 -0.00003 0.05905 D82 -3.08170 -0.00000 0.00000 -0.00003 -0.00003 -3.08173 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.920517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357230 7.722665 2 9 0 -0.350048 7.417861 1.469966 3 9 0 2.952525 10.149520 4.814065 4 8 0 2.729983 5.925613 5.047768 5 1 0 1.785361 5.732432 4.980161 6 7 0 5.158022 6.088388 1.631716 7 7 0 4.905986 8.150187 2.525438 8 7 0 4.745917 7.199251 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146816 15.942427 11 6 0 5.151554 7.433780 1.444387 12 6 0 4.894511 5.980121 2.920730 13 6 0 4.414278 7.548988 4.828291 14 6 0 2.914478 7.317070 5.135127 15 6 0 2.014347 8.094513 4.123222 16 6 0 1.193765 7.391092 3.236251 17 6 0 0.433758 8.105509 2.322835 18 6 0 0.417042 9.501044 2.306719 19 6 0 1.256520 10.198842 3.160283 20 6 0 2.045254 9.486305 4.024100 21 6 0 2.562811 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769298 5.504717 9.340528 24 6 0 1.643069 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069890 6.427781 12.128670 27 6 0 0.715898 6.893175 13.384872 28 6 0 0.558400 8.268918 13.596047 29 6 0 0.758872 9.171523 12.542648 30 6 0 1.112112 8.695781 11.291337 31 6 0 0.192357 8.753058 14.890461 32 1 0 5.339376 7.900540 0.486724 33 1 0 4.803773 5.067517 3.491695 34 1 0 1.168457 6.308344 3.198759 35 1 0 -0.298948 9.996188 1.650162 36 1 0 2.576847 8.920259 6.596041 37 1 0 1.618852 4.621667 9.947169 38 1 0 1.191310 5.359520 11.987064 39 1 0 0.562187 6.197524 14.202294 40 1 0 0.636554 10.236023 12.709962 41 1 0 1.268575 9.385521 10.469693 42 1 0 4.668211 8.597174 4.970398 43 1 0 4.998990 6.932066 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440958 4.571710 0.966541 0.000000 6 N 6.810322 5.668553 5.611092 4.194196 4.765883 7 N 6.490823 5.410749 3.612638 4.005729 4.648603 8 N 5.286661 5.479099 3.704636 2.858766 3.632384 9 N 2.601584 7.617487 4.740392 4.200517 4.263143 10 N 9.340413 14.577422 11.584341 11.709369 11.636339 11 C 7.241329 5.501684 4.854451 4.595969 5.169869 12 C 5.541086 5.628251 4.973923 3.035201 3.737569 13 C 4.252234 5.830466 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027749 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048746 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867180 2.393047 2.697773 22 C 1.769256 6.642179 4.177209 2.860999 2.989368 23 C 1.680854 8.372424 6.592654 4.419033 4.366338 24 C 2.560235 8.511629 6.059291 4.890798 4.877585 25 C 3.989375 9.734755 7.067201 6.350157 6.313073 26 C 4.673062 10.798353 8.420160 7.290216 7.217796 27 C 6.051786 11.973993 9.437426 8.631339 8.551622 28 C 6.758063 12.189807 9.294714 9.125783 9.064915 29 C 6.313454 11.265403 8.093182 8.402049 8.370916 30 C 5.006614 10.011509 6.888798 7.019508 7.004687 31 C 8.181812 13.497652 10.540512 10.550478 10.482169 32 H 8.287283 5.793901 5.429627 5.613590 6.125577 33 H 4.976088 6.014430 5.567992 2.730988 3.430518 34 H 4.736635 2.554526 4.532852 2.450242 1.971203 35 H 8.040091 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141019 7.660587 5.190281 5.092415 38 H 4.382215 10.826906 8.803289 7.130344 7.041921 39 H 6.736182 12.823165 10.462831 9.411622 9.314516 40 H 7.149969 11.629829 8.228998 9.037217 9.019530 41 H 4.964070 9.353432 5.950253 6.595752 6.614158 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896821 6.723814 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929409 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337861 3.386837 2.477414 3.778004 11.369501 15 C 4.484956 3.304177 2.947616 4.639427 12.053813 16 C 4.470671 3.855134 3.565061 5.563122 12.892533 17 C 5.183155 4.477038 4.553477 6.595665 13.669979 18 C 5.880369 4.692895 5.039127 6.838174 13.650311 19 C 5.869758 4.233038 4.611934 6.140158 12.897476 20 C 5.192173 3.494995 3.581924 5.041588 12.115577 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795867 2.303915 7.769464 24 C 8.857027 8.010927 6.990614 1.335865 6.853910 25 C 10.280149 9.321201 8.355433 2.435642 5.383634 26 C 11.270051 10.483529 9.437409 3.713691 4.829004 27 C 12.590346 11.707443 10.706113 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567243 8.752303 2.829914 4.828921 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574154 13.991487 34 H 4.291927 4.220766 3.696757 5.770602 13.117957 35 H 6.711913 5.591526 6.048862 7.762753 14.318789 36 H 6.271083 4.752653 4.175285 2.554831 9.726299 37 H 9.155531 8.850864 7.639637 3.340623 7.706702 38 H 11.113024 10.540826 9.409797 4.073034 5.627615 39 H 13.384807 12.610728 11.561535 5.818419 3.488854 40 H 12.663889 11.238474 10.557862 4.853388 3.490808 41 H 10.203368 8.824284 8.115064 2.468930 5.647627 42 H 4.204845 2.496831 2.051490 4.771948 11.978113 43 H 3.976958 3.229450 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344731 3.973149 3.596001 2.563604 1.398168 17 C 4.845667 4.977256 4.736197 3.832049 2.395783 18 C 5.237632 5.729017 5.113388 4.359681 2.798106 19 C 5.075544 5.575838 4.446955 3.866969 2.435109 20 C 4.529556 4.650701 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803975 7.155891 5.615625 4.720324 5.829869 24 C 9.012551 7.591859 5.670032 4.785937 5.750579 25 C 10.377626 9.017451 6.990916 6.156747 7.027549 26 C 11.481547 9.980696 8.107871 7.287179 8.231475 27 C 12.749215 11.304545 9.344687 8.548200 9.429069 28 C 13.017579 11.747461 9.605188 8.834267 9.585646 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347816 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229297 10.940144 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164424 34 H 4.495496 3.750802 3.837959 2.795647 2.181871 35 H 6.026297 6.686939 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525835 5.665650 6.792307 38 H 11.451381 9.813117 8.150419 7.331463 8.366456 39 H 13.614508 12.086769 10.224334 9.433990 10.358332 40 H 12.455962 11.492257 9.143965 8.431331 8.956366 41 H 10.017133 9.040520 6.715185 5.953576 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268541 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414971 7.602355 8.202054 7.777736 6.647826 24 C 6.527172 7.604949 7.972624 7.379534 6.293726 25 C 7.832812 8.820443 9.069049 8.415452 7.410138 26 C 8.945302 9.968642 10.312220 9.730760 8.717221 27 C 10.172059 11.131846 11.384892 10.759272 9.803854 28 C 10.416316 11.275085 11.357247 10.635655 9.762937 29 C 9.485152 10.280402 10.246935 9.451551 8.620877 30 C 8.160472 9.013468 9.047372 8.270072 7.369424 31 C 11.776178 12.586612 12.607955 11.866752 11.047564 32 H 5.000553 5.241985 5.486653 5.394425 5.087133 33 H 4.300745 5.449097 6.348522 6.246866 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272333 8.465936 9.144897 8.791928 7.676540 38 H 8.983542 10.075300 10.557500 10.066547 9.009349 39 H 11.048873 12.032391 12.346620 11.765146 10.798667 40 H 9.907337 10.605311 10.431484 9.569855 8.831235 41 H 7.503734 8.288946 8.208081 7.354530 6.493000 42 H 4.066163 5.018159 5.097510 4.181088 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726680 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805644 9.842524 10.005952 11.351720 33 H 4.647220 5.271735 6.603638 7.213386 8.658364 34 H 3.873505 4.588181 6.223195 6.566501 7.935163 35 H 6.005749 7.061180 9.142903 8.881044 9.915784 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202628 4.841464 2.712804 2.746675 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088105 5.900054 7.096277 43 H 2.770797 3.486512 5.206118 5.384994 6.700208 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507341 10.859038 11.417972 10.729578 9.360934 34 H 8.931254 10.212920 10.598095 9.781300 8.437586 35 H 11.153760 12.180394 12.100524 10.974758 9.830280 36 H 6.252468 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218161 5.267002 5.308227 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300303 9.451336 9.560341 8.541181 7.253263 43 H 7.709351 8.960070 9.317239 8.507821 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984377 5.223676 3.852400 0.000000 35 H 13.307601 6.126666 7.329448 4.260472 0.000000 36 H 8.631984 6.781972 5.425844 4.510786 5.821472 37 H 6.598440 10.681448 7.212187 6.970565 10.069943 38 H 4.576430 12.486836 9.236150 8.839406 11.426771 39 H 2.672284 14.623224 11.575185 11.020782 13.142580 40 H 2.674148 13.303330 11.360265 10.304008 11.101886 41 H 4.593631 10.882842 8.935057 7.895918 8.978539 42 H 10.884172 4.586840 3.829284 4.541556 6.136276 43 H 10.692094 5.131896 2.758262 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547978 6.333951 4.960909 4.306049 0.000000 41 H 4.115000 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061975 8.473774 10.384876 8.879242 43 H 3.314899 6.033928 7.672043 9.782413 9.039685 41 42 43 41 H 0.000000 42 H 6.513160 0.000000 43 H 6.669738 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6470047284 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3262 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2835 2589. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 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 0.000000172 0.000000076 0.000000214 2 9 -0.000001535 -0.000000434 0.000000709 3 9 -0.000000544 -0.000000200 -0.000000452 4 8 -0.000000532 -0.000000178 -0.000000027 5 1 -0.000000585 -0.000000160 0.000000274 6 7 -0.000001508 -0.000000518 -0.000000740 7 7 -0.000001215 -0.000000477 -0.000000817 8 7 -0.000000970 -0.000000342 -0.000000692 9 7 0.000000531 0.000000166 0.000000049 10 7 0.000002569 0.000000828 0.000000496 11 6 -0.000001540 -0.000000509 -0.000000844 12 6 -0.000001143 -0.000000376 -0.000000586 13 6 -0.000000596 -0.000000245 -0.000000609 14 6 -0.000000530 -0.000000127 -0.000000211 15 6 -0.000000739 -0.000000301 0.000000039 16 6 -0.000001045 -0.000000297 0.000000280 17 6 -0.000001278 -0.000000346 0.000000442 18 6 -0.000001265 -0.000000415 0.000000301 19 6 -0.000001017 -0.000000252 0.000000027 20 6 -0.000000758 -0.000000242 -0.000000123 21 6 -0.000000121 -0.000000049 -0.000000121 22 6 0.000000192 0.000000066 0.000000045 23 6 0.000000640 0.000000219 0.000000274 24 6 0.000000732 0.000000252 0.000000218 25 6 0.000001185 0.000000381 0.000000274 26 6 0.000001453 0.000000486 0.000000394 27 6 0.000001806 0.000000602 0.000000467 28 6 0.000001893 0.000000608 0.000000385 29 6 0.000001602 0.000000518 0.000000264 30 6 0.000001252 0.000000390 0.000000188 31 6 0.000002256 0.000000745 0.000000464 32 1 -0.000001794 -0.000000626 -0.000000924 33 1 -0.000001004 -0.000000351 -0.000000521 34 1 -0.000001067 -0.000000302 0.000000393 35 1 -0.000001436 -0.000000412 0.000000484 36 1 -0.000000066 -0.000000040 -0.000000229 37 1 0.000000807 0.000000273 0.000000425 38 1 0.000001393 0.000000448 0.000000458 39 1 0.000002025 0.000000667 0.000000570 40 1 0.000001674 0.000000536 0.000000197 41 1 0.000001028 0.000000329 0.000000094 42 1 -0.000000519 -0.000000215 -0.000000789 43 1 -0.000000403 -0.000000177 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 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 23 24 25 110 DE= 7.73D-12 DEPred=-1.92D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00259 0.00332 0.00518 0.00655 Eigenvalues --- 0.01132 0.01487 0.01556 0.01708 0.01799 Eigenvalues --- 0.01809 0.01850 0.01947 0.02072 0.02077 Eigenvalues --- 0.02103 0.02135 0.02139 0.02147 0.02179 Eigenvalues --- 0.02187 0.02191 0.02212 0.02220 0.02305 Eigenvalues --- 0.02409 0.02435 0.02492 0.02506 0.02549 Eigenvalues --- 0.02554 0.03998 0.04838 0.05044 0.05506 Eigenvalues --- 0.05923 0.06323 0.06796 0.07065 0.07541 Eigenvalues --- 0.07738 0.08555 0.09333 0.11428 0.12742 Eigenvalues --- 0.15062 0.15621 0.15800 0.15937 0.15953 Eigenvalues --- 0.15996 0.16007 0.16010 0.16065 0.16086 Eigenvalues --- 0.16238 0.16316 0.19046 0.21417 0.22070 Eigenvalues --- 0.22720 0.23012 0.23234 0.23600 0.23825 Eigenvalues --- 0.23844 0.24156 0.24256 0.24710 0.25008 Eigenvalues --- 0.25145 0.25320 0.25858 0.26326 0.26619 Eigenvalues --- 0.27740 0.28846 0.32102 0.33957 0.34289 Eigenvalues --- 0.34482 0.34576 0.34988 0.35243 0.35356 Eigenvalues --- 0.35367 0.35382 0.35451 0.35557 0.35849 Eigenvalues --- 0.35919 0.36138 0.36324 0.36705 0.40087 Eigenvalues --- 0.40602 0.40963 0.41387 0.42125 0.42610 Eigenvalues --- 0.43305 0.44050 0.44775 0.45729 0.45912 Eigenvalues --- 0.46691 0.46827 0.47072 0.48048 0.48721 Eigenvalues --- 0.49945 0.50713 0.51782 0.52326 0.52633 Eigenvalues --- 0.53449 0.53981 0.54518 0.55827 0.57358 Eigenvalues --- 0.60137 0.67255 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.95350618D-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= 6.53391209D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002829 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03724 0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78167 -0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00000 -0.00000 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D47 -1.94695 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04958 0.00000 0.00000 0.00004 0.00004 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05909 D82 -3.08173 0.00000 0.00000 0.00004 0.00004 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000028 0.000004 NO Predicted change in Energy=-2.464238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357232 7.722661 2 9 0 -0.350032 7.417880 1.469940 3 9 0 2.952526 10.149522 4.814068 4 8 0 2.729964 5.925616 5.047765 5 1 0 1.785340 5.732440 4.980157 6 7 0 5.158026 6.088373 1.631730 7 7 0 4.905990 8.150174 2.525446 8 7 0 4.745914 7.199242 3.470945 9 7 0 1.882791 7.727777 8.746259 10 7 0 -0.105410 9.146808 15.942437 11 6 0 5.151562 7.433764 1.444398 12 6 0 4.894508 5.980109 2.920742 13 6 0 4.414269 7.548982 4.828298 14 6 0 2.914466 7.317072 5.135126 15 6 0 2.014345 8.094520 4.123215 16 6 0 1.193768 7.391103 3.236236 17 6 0 0.433770 8.105525 2.322816 18 6 0 0.417059 9.501059 2.306702 19 6 0 1.256533 10.198853 3.160273 20 6 0 2.045258 9.486312 4.024095 21 6 0 2.562797 7.842215 6.470921 22 6 0 2.206193 7.121751 7.593395 23 6 0 1.769285 5.504719 9.340525 24 6 0 1.643061 6.851372 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069937 6.427782 12.128681 27 6 0 0.715951 6.893175 13.384886 28 6 0 0.558410 8.268913 13.596053 29 6 0 0.758833 9.171517 12.542643 30 6 0 1.112069 8.695777 11.291330 31 6 0 0.192373 8.753051 14.890469 32 1 0 5.339391 7.900522 0.486735 33 1 0 4.803765 5.067507 3.491709 34 1 0 1.168456 6.308356 3.198743 35 1 0 -0.298924 9.996207 1.650140 36 1 0 2.576834 8.920261 6.596039 37 1 0 1.618837 4.621669 9.947166 38 1 0 1.191395 5.359524 11.987083 39 1 0 0.562279 6.197525 14.202317 40 1 0 0.636482 10.236015 12.709951 41 1 0 1.268494 9.385516 10.469677 42 1 0 4.668207 8.597166 4.970406 43 1 0 4.998973 6.932057 5.514910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060348 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440962 4.571709 0.966541 0.000000 6 N 6.810314 5.668551 5.611100 4.194195 4.765885 7 N 6.490817 5.410740 3.612645 4.005726 4.648602 8 N 5.286654 5.479095 3.704642 2.858765 3.632385 9 N 2.601584 7.617503 4.740391 4.200517 4.263144 10 N 9.340412 14.577455 11.584343 11.709369 11.636342 11 C 7.241323 5.501676 4.854460 4.595966 5.169869 12 C 5.541078 5.628251 4.973930 3.035201 3.737573 13 C 4.252227 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523136 16 C 5.027758 2.346025 3.632033 2.790911 2.478383 17 C 6.311349 1.347070 4.090036 4.177302 3.810477 18 C 7.048755 2.372390 3.624360 5.064262 4.818926 19 C 6.719222 3.629337 2.369359 4.898385 4.851851 20 C 5.545522 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802968 2.867179 2.393046 2.697771 22 C 1.769257 6.642189 4.177209 2.860998 2.989368 23 C 1.680854 8.372443 6.592653 4.419033 4.366341 24 C 2.560235 8.511649 6.059290 4.890798 4.877587 25 C 3.989375 9.734780 7.067201 6.350157 6.313075 26 C 4.673060 10.798396 8.420158 7.290215 7.217805 27 C 6.051784 11.974037 9.437425 8.631339 8.551630 28 C 6.758062 12.189837 9.294716 9.125783 9.064917 29 C 6.313453 11.265415 8.093186 8.402050 8.370913 30 C 5.006614 10.011516 6.888801 7.019508 7.004682 31 C 8.181811 13.497684 10.540514 10.550478 10.482172 32 H 8.287277 5.793890 5.429635 5.613587 6.125578 33 H 4.976079 6.014434 5.567998 2.730991 3.430525 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797662 36 H 3.755796 6.091024 2.197191 3.374686 3.660566 37 H 2.414109 9.141039 7.660587 5.190281 5.092418 38 H 4.382213 10.826962 8.803284 7.130343 7.041935 39 H 6.736180 12.823221 10.462828 9.411621 9.314527 40 H 7.149968 11.629829 8.229004 9.037218 9.019523 41 H 4.964070 9.353421 5.950260 6.595752 6.614147 42 H 4.915401 6.231107 2.319011 3.301507 4.064194 43 H 3.896810 6.723813 3.877010 2.525778 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929406 6.025426 0.000000 10 N 15.551660 14.356987 13.522813 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516553 12 C 1.320120 2.205804 1.345766 6.786857 14.303556 13 C 3.592297 2.430298 1.440386 4.668058 12.103911 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484958 3.304175 2.947617 4.639433 12.053825 16 C 4.470670 3.855128 3.565058 5.563133 12.892552 17 C 5.183156 4.477031 4.553475 6.595678 13.670006 18 C 5.880372 4.692892 5.039128 6.838187 13.650339 19 C 5.869765 4.233040 4.611937 6.140167 12.897496 20 C 5.192179 3.494997 3.581928 5.041594 12.115589 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732210 5.833582 4.842601 1.341995 8.896677 23 C 8.440957 7.955040 6.795859 2.303915 7.769462 24 C 8.857020 8.010921 6.990607 1.335865 6.853909 25 C 10.280142 9.321196 8.355425 2.435643 5.383633 26 C 11.270034 10.483514 9.437391 3.713691 4.829004 27 C 12.590330 11.707430 10.706096 4.855403 3.506361 28 C 13.002163 11.894280 11.008959 5.056413 2.591694 29 C 12.161690 10.889734 10.103583 4.214285 3.508009 30 C 10.792414 9.567249 8.752306 2.829916 4.828921 31 C 14.406678 13.246714 12.391714 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574148 13.991474 34 H 4.291922 4.220756 3.696752 5.770613 13.117976 35 H 6.711916 5.591523 6.048863 7.762768 14.318823 36 H 6.271085 4.752655 4.175287 2.554831 9.726300 37 H 9.155521 8.850856 7.639629 3.340622 7.706698 38 H 11.112998 10.540803 9.409769 4.073032 5.627615 39 H 13.384785 12.610709 11.561512 5.818418 3.488854 40 H 12.663897 11.238487 10.557871 4.853390 3.490808 41 H 10.203378 8.824300 8.115078 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978105 43 H 3.976957 3.229451 2.076829 4.559098 11.819187 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769882 2.560153 1.561603 0.000000 16 C 4.344726 3.973150 3.595999 2.563604 1.398168 17 C 4.845663 4.977258 4.736196 3.832048 2.395783 18 C 5.237632 5.729021 5.113388 4.359681 2.798106 19 C 5.075548 5.575844 4.446956 3.866968 2.435109 20 C 4.529560 4.650706 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825154 5.510361 3.564252 2.565714 3.609049 23 C 8.803968 7.155881 5.615617 4.720323 5.829876 24 C 9.012545 7.591850 5.670024 4.785937 5.750586 25 C 10.377621 9.017442 6.990907 6.156747 7.027557 26 C 11.481532 9.980676 8.107851 7.287176 8.231489 27 C 12.749202 11.304527 9.344669 8.548198 9.429083 28 C 13.017574 11.747452 9.605180 8.834268 9.585657 29 C 12.061795 10.948510 8.689417 7.934547 8.580385 30 C 10.717848 9.578541 7.347820 6.561121 7.249654 31 C 14.392043 13.155745 10.978227 10.229298 10.940155 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366127 4.164429 34 H 4.495487 3.750799 3.837956 2.795646 2.181870 35 H 6.026296 6.686943 6.189005 5.445068 3.883778 36 H 5.947966 5.246324 2.895079 2.195103 2.667040 37 H 9.627310 7.870579 6.525827 5.665650 6.792314 38 H 11.451358 9.813088 8.150389 7.331458 8.366472 39 H 13.614489 12.086745 10.224309 9.433987 10.358348 40 H 12.455973 11.492264 9.143975 8.431335 8.956369 41 H 10.017147 9.040531 6.715201 5.953581 6.519245 42 H 3.744311 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669996 4.969575 4.268543 2.992968 22 C 4.481338 5.646972 6.067226 5.479323 4.284501 23 C 6.414983 7.602370 8.202069 7.777746 6.647832 24 C 6.527186 7.604966 7.972640 7.379545 6.293732 25 C 7.832828 8.820463 9.069069 8.415466 7.410146 26 C 8.945328 9.968677 10.312253 9.730783 8.717234 27 C 10.172086 11.131882 11.384927 10.759296 9.803867 28 C 10.416335 11.275109 11.357271 10.635673 9.762947 29 C 9.485160 10.280412 10.246946 9.451560 8.620884 30 C 8.160477 9.013475 9.047379 8.270078 7.369429 31 C 11.776198 12.586638 12.607981 11.866772 11.047575 32 H 5.000546 5.241979 5.486652 5.394429 5.087137 33 H 4.300749 5.449103 6.348528 6.246872 5.236280 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272347 8.465952 9.144912 8.791938 7.676545 38 H 8.983575 10.075344 10.557541 10.066574 9.009363 39 H 11.048906 12.032436 12.346663 11.765175 10.798682 40 H 9.907339 10.605312 10.431486 9.569859 8.831240 41 H 7.503728 8.288938 8.208073 7.354526 6.493000 42 H 4.066160 5.018157 5.097509 4.181088 2.926763 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216944 4.262254 2.791940 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691875 4.221585 32 H 6.597224 7.805642 9.842517 10.005947 11.351716 33 H 4.647220 5.271730 6.603626 7.213376 8.658353 34 H 3.873508 4.588190 6.223209 6.566515 7.935178 35 H 6.005752 7.061189 9.142920 8.881063 9.915807 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202623 4.841461 2.712804 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623392 3.405004 41 H 4.477393 3.778480 4.072636 2.667571 2.149537 42 H 2.693372 3.888244 6.088097 5.900046 7.096269 43 H 2.770794 3.486504 5.206103 5.384980 6.700192 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487278 13.738750 13.958786 12.959239 11.629358 33 H 9.507319 10.859016 11.417960 10.729576 9.360933 34 H 8.931281 10.212947 10.598113 9.781307 8.437590 35 H 11.153800 12.180437 12.100554 10.974771 9.830288 36 H 6.252465 7.325326 7.314266 6.223372 4.923585 37 H 2.884848 4.218158 5.266998 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560333 8.541186 7.253270 43 H 7.709318 8.960039 9.317223 8.507820 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836663 4.164461 0.000000 34 H 11.984395 5.223665 3.852403 0.000000 35 H 13.307634 6.126664 7.329454 4.260472 0.000000 36 H 8.631986 6.781975 5.425846 4.510787 5.821474 37 H 6.598436 10.681440 7.212175 6.970579 10.069961 38 H 4.576431 12.486815 9.236118 8.839442 11.426822 39 H 2.672284 14.623207 11.575157 11.020816 13.142633 40 H 2.674148 13.303342 11.360269 10.304008 11.101888 41 H 4.593631 10.882856 8.935065 7.895911 8.978529 42 H 10.884165 4.586841 3.829284 4.541552 6.136275 43 H 10.692077 5.131896 2.758260 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607696 2.210972 0.000000 39 H 8.326295 4.658964 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805205 4.303146 4.959297 2.478228 42 H 2.668504 7.061967 8.473742 10.384850 8.879257 43 H 3.314898 6.033913 7.671996 9.782373 9.039695 41 42 43 41 H 0.000000 42 H 6.513182 0.000000 43 H 6.669757 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167492 0.0585084 0.0553871 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 2805.6467251587 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000040 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2833 1255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 82. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 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 0.000000201 0.000000069 0.000000169 2 9 -0.000001526 -0.000000425 0.000000729 3 9 -0.000000545 -0.000000204 -0.000000446 4 8 -0.000000573 -0.000000168 0.000000002 5 1 -0.000000576 -0.000000165 0.000000259 6 7 -0.000001509 -0.000000494 -0.000000698 7 7 -0.000001206 -0.000000413 -0.000000815 8 7 -0.000000983 -0.000000334 -0.000000695 9 7 0.000000512 0.000000177 0.000000066 10 7 0.000002558 0.000000832 0.000000495 11 6 -0.000001547 -0.000000563 -0.000000822 12 6 -0.000001154 -0.000000421 -0.000000647 13 6 -0.000000583 -0.000000225 -0.000000642 14 6 -0.000000474 -0.000000188 -0.000000199 15 6 -0.000000791 -0.000000226 -0.000000017 16 6 -0.000001026 -0.000000309 0.000000300 17 6 -0.000001276 -0.000000378 0.000000437 18 6 -0.000001242 -0.000000322 0.000000349 19 6 -0.000001007 -0.000000373 0.000000018 20 6 -0.000000778 -0.000000226 -0.000000139 21 6 -0.000000116 -0.000000020 -0.000000155 22 6 0.000000164 0.000000028 0.000000032 23 6 0.000000657 0.000000220 0.000000290 24 6 0.000000818 0.000000247 0.000000223 25 6 0.000001138 0.000000385 0.000000269 26 6 0.000001433 0.000000475 0.000000419 27 6 0.000001797 0.000000572 0.000000467 28 6 0.000001884 0.000000610 0.000000397 29 6 0.000001629 0.000000525 0.000000239 30 6 0.000001255 0.000000408 0.000000203 31 6 0.000002272 0.000000734 0.000000468 32 1 -0.000001802 -0.000000619 -0.000000909 33 1 -0.000001007 -0.000000350 -0.000000521 34 1 -0.000001065 -0.000000306 0.000000390 35 1 -0.000001426 -0.000000416 0.000000486 36 1 -0.000000060 -0.000000028 -0.000000230 37 1 0.000000785 0.000000272 0.000000400 38 1 0.000001366 0.000000472 0.000000483 39 1 0.000002015 0.000000667 0.000000570 40 1 0.000001683 0.000000538 0.000000199 41 1 0.000001039 0.000000327 0.000000100 42 1 -0.000000533 -0.000000215 -0.000000791 43 1 -0.000000398 -0.000000173 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 111 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 111 DE= -1.59D-11 DEPred=-2.46D-12 R= 6.46D+00 Trust test= 6.46D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00269 0.00316 0.00516 0.00652 Eigenvalues --- 0.01128 0.01478 0.01555 0.01709 0.01798 Eigenvalues --- 0.01804 0.01849 0.01947 0.02072 0.02077 Eigenvalues --- 0.02104 0.02136 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02305 Eigenvalues --- 0.02408 0.02436 0.02490 0.02507 0.02551 Eigenvalues --- 0.02562 0.03986 0.04862 0.05043 0.05508 Eigenvalues --- 0.05907 0.06325 0.06842 0.07072 0.07521 Eigenvalues --- 0.07730 0.08555 0.09319 0.11424 0.12753 Eigenvalues --- 0.15091 0.15600 0.15789 0.15931 0.15947 Eigenvalues --- 0.15996 0.16007 0.16010 0.16065 0.16086 Eigenvalues --- 0.16236 0.16281 0.18991 0.21431 0.22071 Eigenvalues --- 0.22714 0.23014 0.23240 0.23597 0.23794 Eigenvalues --- 0.23839 0.24158 0.24246 0.24697 0.25006 Eigenvalues --- 0.25139 0.25321 0.25856 0.26335 0.26624 Eigenvalues --- 0.27745 0.28848 0.32089 0.33943 0.34278 Eigenvalues --- 0.34492 0.34561 0.34989 0.35245 0.35356 Eigenvalues --- 0.35368 0.35383 0.35451 0.35557 0.35845 Eigenvalues --- 0.35918 0.36133 0.36339 0.36669 0.40088 Eigenvalues --- 0.40598 0.40965 0.41388 0.42126 0.42613 Eigenvalues --- 0.43300 0.44034 0.44769 0.45730 0.45883 Eigenvalues --- 0.46692 0.46823 0.47064 0.48057 0.48696 Eigenvalues --- 0.49940 0.50695 0.51780 0.52379 0.52642 Eigenvalues --- 0.53439 0.53987 0.54532 0.55828 0.57360 Eigenvalues --- 0.60111 0.67161 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.02277999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35104779D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 -0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78166 -0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33354 0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31349 -0.00000 0.00000 0.00001 0.00001 -1.31349 D24 2.85449 0.00000 0.00000 0.00001 0.00001 2.85450 D25 0.77514 0.00000 0.00000 0.00001 0.00001 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97063 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07320 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12765 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00001 0.00001 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10056 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0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00006 -0.00006 -3.09285 D80 0.04962 -0.00000 0.00000 -0.00006 -0.00006 0.04956 D81 0.05909 -0.00000 0.00000 -0.00007 -0.00007 0.05902 D82 -3.08169 -0.00000 0.00000 -0.00006 -0.00006 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-7.257933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357229 7.722668 2 9 0 -0.350054 7.417848 1.469978 3 9 0 2.952522 10.149519 4.814063 4 8 0 2.729993 5.925612 5.047770 5 1 0 1.785371 5.732427 4.980164 6 7 0 5.158021 6.088397 1.631710 7 7 0 4.905984 8.150194 2.525434 8 7 0 4.745918 7.199258 3.470932 9 7 0 1.882806 7.727774 8.746261 10 7 0 -0.105440 9.146820 15.942422 11 6 0 5.151550 7.433789 1.444382 12 6 0 4.894513 5.980128 2.920724 13 6 0 4.414282 7.548993 4.828288 14 6 0 2.914484 7.317069 5.135128 15 6 0 2.014347 8.094509 4.123225 16 6 0 1.193764 7.391085 3.236257 17 6 0 0.433752 8.105499 2.322843 18 6 0 0.417033 9.501034 2.306725 19 6 0 1.256512 10.198835 3.160286 20 6 0 2.045250 9.486301 4.024102 21 6 0 2.562818 7.842212 6.470925 22 6 0 2.206215 7.121748 7.593399 23 6 0 1.769305 5.504716 9.340530 24 6 0 1.643073 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068372 26 6 0 1.069861 6.427780 12.128663 27 6 0 0.715866 6.893175 13.384864 28 6 0 0.558396 8.268920 13.596045 29 6 0 0.758897 9.171526 12.542652 30 6 0 1.112140 8.695783 11.291342 31 6 0 0.192350 8.753061 14.890457 32 1 0 5.339370 7.900551 0.486719 33 1 0 4.803777 5.067523 3.491687 34 1 0 1.168458 6.308337 3.198766 35 1 0 -0.298961 9.996175 1.650171 36 1 0 2.576851 8.920258 6.596041 37 1 0 1.618862 4.621665 9.947170 38 1 0 1.191258 5.359517 11.987053 39 1 0 0.562132 6.197523 14.202281 40 1 0 0.636600 10.236028 12.709970 41 1 0 1.268625 9.385524 10.469703 42 1 0 4.668212 8.597179 4.970395 43 1 0 4.998998 6.932072 5.514895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060330 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951168 4.236217 0.000000 5 H 2.799025 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668552 5.611088 4.194197 4.765881 7 N 6.490827 5.410754 3.612635 4.005731 4.648604 8 N 5.286664 5.479100 3.704634 2.858766 3.632383 9 N 2.601584 7.617481 4.740392 4.200517 4.263143 10 N 9.340414 14.577408 11.584339 11.709369 11.636338 11 C 7.241333 5.501687 4.854448 4.595970 5.169869 12 C 5.541090 5.628249 4.973920 3.035201 3.737567 13 C 4.252237 5.830467 2.983233 2.349546 3.199085 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478377 17 C 6.311335 1.347070 4.090036 4.177303 3.810472 18 C 7.048742 2.372390 3.624359 5.064263 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393046 2.697774 22 C 1.769256 6.642174 4.177210 2.860998 2.989368 23 C 1.680854 8.372415 6.592655 4.419033 4.366337 24 C 2.560235 8.511620 6.059291 4.890798 4.877584 25 C 3.989376 9.734745 7.067201 6.350157 6.313073 26 C 4.673062 10.798331 8.420162 7.290216 7.217791 27 C 6.051786 11.973971 9.437427 8.631339 8.551617 28 C 6.758064 12.189795 9.294713 9.125783 9.064914 29 C 6.313454 11.265402 8.093179 8.402049 8.370919 30 C 5.006615 10.011510 6.888795 7.019508 7.004691 31 C 8.181813 13.497639 10.540510 10.550478 10.482169 32 H 8.287287 5.793906 5.429623 5.613592 6.125578 33 H 4.976093 6.014425 5.567989 2.730986 3.430514 34 H 4.736631 2.554526 4.532852 2.450242 1.971201 35 H 8.040087 2.585122 4.539369 6.106369 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141010 7.660588 5.190280 5.092413 38 H 4.382216 10.826876 8.803293 7.130345 7.041913 39 H 6.736183 12.823136 10.462833 9.411622 9.314509 40 H 7.149969 11.629835 8.228993 9.037217 9.019535 41 H 4.964070 9.353444 5.950249 6.595752 6.614165 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896826 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551671 14.356991 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303570 13 C 3.592297 2.430298 1.440386 4.668066 12.103922 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484954 3.304179 2.947616 4.639424 12.053808 16 C 4.470671 3.855138 3.565062 5.563118 12.892524 17 C 5.183153 4.477041 4.553477 6.595660 13.669968 18 C 5.880365 4.692897 5.039126 6.838169 13.650300 19 C 5.869754 4.233038 4.611932 6.140155 12.897467 20 C 5.192170 3.494994 3.581922 5.041586 12.115572 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842606 1.341995 8.896677 23 C 8.440971 7.955051 6.795872 2.303915 7.769465 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321204 8.355437 2.435642 5.383634 26 C 11.270060 10.483537 9.437419 3.713692 4.829004 27 C 12.590355 11.707450 10.706122 4.855403 3.506361 28 C 13.002174 11.894285 11.008970 5.056412 2.591694 29 C 12.161687 10.889724 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828921 31 C 14.406689 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574157 13.991493 34 H 4.291928 4.220771 3.696759 5.770597 13.117949 35 H 6.711909 5.591528 6.048861 7.762747 14.318775 36 H 6.271081 4.752652 4.175284 2.554831 9.726297 37 H 9.155536 8.850867 7.639642 3.340623 7.706704 38 H 11.113038 10.540840 9.409813 4.073035 5.627614 39 H 13.384818 12.610738 11.561548 5.818419 3.488854 40 H 12.663884 11.238466 10.557855 4.853387 3.490808 41 H 10.203361 8.824275 8.115055 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978115 43 H 3.976959 3.229450 2.076829 4.559113 11.819210 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257532 1.548333 0.000000 15 C 4.177893 3.769876 2.560154 1.561604 0.000000 16 C 4.344733 3.973147 3.596002 2.563604 1.398168 17 C 4.845669 4.977253 4.736198 3.832049 2.395783 18 C 5.237632 5.729013 5.113388 4.359682 2.798106 19 C 5.075542 5.575834 4.446955 3.866969 2.435109 20 C 4.529554 4.650697 3.164204 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825158 5.510366 3.564259 2.565715 3.609043 23 C 8.803979 7.155896 5.615630 4.720324 5.829866 24 C 9.012554 7.591863 5.670036 4.785937 5.750576 25 C 10.377629 9.017455 6.990920 6.156748 7.027545 26 C 11.481555 9.980706 8.107882 7.287180 8.231469 27 C 12.749222 11.304555 9.344697 8.548201 9.429062 28 C 13.017581 11.747466 9.605192 8.834267 9.585642 29 C 12.061788 10.948509 8.689411 7.934543 8.580378 30 C 10.717840 9.578538 7.347812 6.561118 7.249649 31 C 14.392049 13.155759 10.978239 10.229297 10.940140 32 H 1.081786 3.132140 4.452931 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366123 4.164420 34 H 4.495500 3.750801 3.837960 2.795647 2.181871 35 H 6.026296 6.686936 6.189006 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667039 37 H 9.627322 7.870595 6.525839 5.665650 6.792304 38 H 11.451395 9.813133 8.150436 7.331466 8.366448 39 H 13.614518 12.086783 10.224347 9.433992 10.358323 40 H 12.455954 11.492252 9.143958 8.431329 8.956366 41 H 10.017125 9.040513 6.715175 5.953574 6.519249 42 H 3.744310 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765292 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969571 4.268540 2.992966 22 C 4.481327 5.646960 6.067215 5.479315 4.284496 23 C 6.414965 7.602348 8.202048 7.777732 6.647824 24 C 6.527166 7.604942 7.972618 7.379529 6.293723 25 C 7.832805 8.820434 9.069041 8.415446 7.410134 26 C 8.945289 9.968624 10.312203 9.730749 8.717216 27 C 10.172046 11.131829 11.384875 10.759260 9.803848 28 C 10.416309 11.275075 11.357236 10.635648 9.762932 29 C 9.485150 10.280400 10.246933 9.451549 8.620875 30 C 8.160472 9.013469 9.047372 8.270072 7.369423 31 C 11.776170 12.586601 12.607944 11.866744 11.047559 32 H 5.000556 5.241988 5.486654 5.394423 5.087131 33 H 4.300741 5.449092 6.348517 6.246861 5.236270 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272328 8.465929 9.144891 8.791924 7.676537 38 H 8.983524 10.075276 10.557478 10.066533 9.009342 39 H 11.048856 12.032369 12.346598 11.765131 10.798659 40 H 9.907340 10.605315 10.431488 9.569856 8.831235 41 H 7.503741 8.288956 8.208091 7.354536 6.493002 42 H 4.066163 5.018160 5.097510 4.181088 2.926762 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842527 10.005954 11.351722 33 H 4.647219 5.271736 6.603644 7.213391 8.658370 34 H 3.873504 4.588178 6.223189 6.566495 7.935156 35 H 6.005748 7.061176 9.142896 8.881037 9.915775 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057062 4.651580 3.403776 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088108 5.900057 7.096281 43 H 2.770798 3.486516 5.206125 5.385001 6.700215 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487298 13.738767 13.958790 12.959230 11.629349 33 H 9.507353 10.859049 11.417978 10.729578 9.360933 34 H 8.931240 10.212907 10.598088 9.781298 8.437586 35 H 11.153740 12.180374 12.100511 10.974756 9.830280 36 H 6.252469 7.325329 7.314263 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300315 9.451346 9.560344 8.541176 7.253258 43 H 7.709368 8.960086 9.317247 8.507819 7.182318 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836681 4.164461 0.000000 34 H 11.984369 5.223681 3.852397 0.000000 35 H 13.307588 6.126666 7.329442 4.260471 0.000000 36 H 8.631983 6.781971 5.425843 4.510785 5.821471 37 H 6.598443 10.681451 7.212193 6.970559 10.069936 38 H 4.576430 12.486848 9.236168 8.839387 11.426745 39 H 2.672284 14.623233 11.575200 11.020765 13.142553 40 H 2.674149 13.303322 11.360262 10.304011 11.101891 41 H 4.593631 10.882834 8.935050 7.895925 8.978550 42 H 10.884175 4.586839 3.829285 4.541557 6.136277 43 H 10.692101 5.131896 2.758264 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210971 0.000000 39 H 8.326299 4.658967 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114995 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061978 8.473793 10.384891 8.879231 43 H 3.314899 6.033934 7.672069 9.782434 9.039676 41 42 43 41 H 0.000000 42 H 6.513146 0.000000 43 H 6.669725 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553872 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 2805.6471141838 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000065 -0.000037 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3127 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1943 1816. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0070 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 0.000000177 0.000000077 0.000000214 2 9 -0.000001526 -0.000000426 0.000000700 3 9 -0.000000543 -0.000000209 -0.000000464 4 8 -0.000000491 -0.000000187 -0.000000054 5 1 -0.000000607 -0.000000150 0.000000283 6 7 -0.000001522 -0.000000541 -0.000000746 7 7 -0.000001216 -0.000000466 -0.000000826 8 7 -0.000000973 -0.000000375 -0.000000720 9 7 0.000000536 0.000000140 0.000000044 10 7 0.000002576 0.000000820 0.000000478 11 6 -0.000001540 -0.000000480 -0.000000824 12 6 -0.000001113 -0.000000365 -0.000000549 13 6 -0.000000625 -0.000000242 -0.000000586 14 6 -0.000000541 -0.000000105 -0.000000202 15 6 -0.000000700 -0.000000341 0.000000099 16 6 -0.000001067 -0.000000281 0.000000249 17 6 -0.000001289 -0.000000338 0.000000455 18 6 -0.000001262 -0.000000487 0.000000275 19 6 -0.000001013 -0.000000186 0.000000035 20 6 -0.000000758 -0.000000236 -0.000000100 21 6 -0.000000132 -0.000000073 -0.000000151 22 6 0.000000189 0.000000110 0.000000069 23 6 0.000000622 0.000000222 0.000000274 24 6 0.000000713 0.000000264 0.000000244 25 6 0.000001200 0.000000386 0.000000259 26 6 0.000001461 0.000000491 0.000000374 27 6 0.000001818 0.000000621 0.000000457 28 6 0.000001905 0.000000592 0.000000337 29 6 0.000001588 0.000000515 0.000000275 30 6 0.000001252 0.000000361 0.000000174 31 6 0.000002235 0.000000774 0.000000529 32 1 -0.000001790 -0.000000625 -0.000000939 33 1 -0.000001008 -0.000000353 -0.000000520 34 1 -0.000001074 -0.000000314 0.000000393 35 1 -0.000001456 -0.000000404 0.000000479 36 1 -0.000000064 -0.000000040 -0.000000224 37 1 0.000000811 0.000000279 0.000000431 38 1 0.000001409 0.000000441 0.000000444 39 1 0.000002027 0.000000663 0.000000583 40 1 0.000001668 0.000000537 0.000000202 41 1 0.000001025 0.000000332 0.000000086 42 1 -0.000000503 -0.000000212 -0.000000791 43 1 -0.000000402 -0.000000188 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000792 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 0.000000025 Search for a local minimum. Step number 112 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 13 14 15 16 17 18 19 20 21 22 23 24 25 112 DE= 3.87D-11 DEPred=-7.26D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00061 0.00255 0.00338 0.00517 0.00655 Eigenvalues --- 0.01129 0.01486 0.01556 0.01709 0.01799 Eigenvalues --- 0.01810 0.01851 0.01949 0.02072 0.02077 Eigenvalues --- 0.02104 0.02135 0.02138 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02308 Eigenvalues --- 0.02407 0.02436 0.02492 0.02506 0.02550 Eigenvalues --- 0.02560 0.04000 0.04857 0.05038 0.05509 Eigenvalues --- 0.05941 0.06333 0.06829 0.07086 0.07517 Eigenvalues --- 0.07747 0.08555 0.09339 0.11430 0.12747 Eigenvalues --- 0.15068 0.15627 0.15798 0.15933 0.15957 Eigenvalues --- 0.15997 0.16007 0.16010 0.16064 0.16087 Eigenvalues --- 0.16237 0.16314 0.19035 0.21427 0.22071 Eigenvalues --- 0.22723 0.23013 0.23236 0.23602 0.23834 Eigenvalues --- 0.23839 0.24157 0.24262 0.24710 0.25010 Eigenvalues --- 0.25144 0.25321 0.25858 0.26334 0.26636 Eigenvalues --- 0.27737 0.28846 0.32091 0.33943 0.34307 Eigenvalues --- 0.34493 0.34604 0.34988 0.35249 0.35357 Eigenvalues --- 0.35368 0.35384 0.35451 0.35558 0.35851 Eigenvalues --- 0.35919 0.36131 0.36461 0.36720 0.40079 Eigenvalues --- 0.40629 0.40968 0.41364 0.42125 0.42612 Eigenvalues --- 0.43309 0.44087 0.44774 0.45734 0.45921 Eigenvalues --- 0.46690 0.46825 0.47064 0.48053 0.48727 Eigenvalues --- 0.49944 0.50683 0.51782 0.52442 0.52693 Eigenvalues --- 0.53462 0.54016 0.54533 0.55837 0.57362 Eigenvalues --- 0.60112 0.67143 1.26667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.77942884D-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: 0.43288 0.56712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 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2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 -0.00000 0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 A45 2.01300 -0.00000 -0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 -0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 -0.00000 0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 -0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 -0.00000 0.00000 2.10055 A54 2.18778 -0.00000 -0.00000 0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 -0.00000 0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 -0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 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-3.12764 0.00000 -0.00000 0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 -0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00001 -0.00000 0.00001 0.10055 D46 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00001 -0.00000 0.00001 -1.94695 D48 1.20173 0.00000 0.00000 -0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00001 -0.00000 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 -0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 -0.00000 0.00000 -0.00000 3.06095 D55 0.05278 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 -0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 -0.00000 0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00001 0.00000 -0.00000 -3.11809 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 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-0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-8.970750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357231 7.722664 2 9 0 -0.350043 7.417867 1.469960 3 9 0 2.952526 10.149520 4.814066 4 8 0 2.729978 5.925614 5.047767 5 1 0 1.785355 5.732434 4.980160 6 7 0 5.158024 6.088384 1.631720 7 7 0 4.905987 8.150183 2.525440 8 7 0 4.745916 7.199248 3.470939 9 7 0 1.882799 7.727776 8.746260 10 7 0 -0.105425 9.146814 15.942430 11 6 0 5.151556 7.433775 1.444390 12 6 0 4.894511 5.980117 2.920733 13 6 0 4.414276 7.548986 4.828293 14 6 0 2.914475 7.317070 5.135127 15 6 0 2.014347 8.094515 4.123220 16 6 0 1.193766 7.391095 3.236247 17 6 0 0.433761 8.105514 2.322830 18 6 0 0.417047 9.501048 2.306715 19 6 0 1.256524 10.198845 3.160281 20 6 0 2.045255 9.486307 4.024099 21 6 0 2.562807 7.842213 6.470923 22 6 0 2.206203 7.121750 7.593397 23 6 0 1.769294 5.504718 9.340527 24 6 0 1.643066 6.851371 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069904 6.427782 12.128673 27 6 0 0.715913 6.893175 13.384876 28 6 0 0.558403 8.268916 13.596048 29 6 0 0.758860 9.171521 12.542646 30 6 0 1.112099 8.695780 11.291335 31 6 0 0.192362 8.753056 14.890463 32 1 0 5.339380 7.900534 0.486727 33 1 0 4.803772 5.067514 3.491699 34 1 0 1.168456 6.308348 3.198754 35 1 0 -0.298942 9.996194 1.650157 36 1 0 2.576844 8.920260 6.596040 37 1 0 1.618847 4.621667 9.947168 38 1 0 1.191335 5.359521 11.987069 39 1 0 0.562214 6.197524 14.202301 40 1 0 0.636532 10.236021 12.709959 41 1 0 1.268551 9.385519 10.469688 42 1 0 4.668211 8.597171 4.970401 43 1 0 4.998985 6.932063 5.514903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060339 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810320 5.668553 5.611094 4.194196 4.765883 7 N 6.490821 5.410747 3.612640 4.005728 4.648602 8 N 5.286659 5.479098 3.704638 2.858765 3.632384 9 N 2.601584 7.617491 4.740392 4.200517 4.263143 10 N 9.340413 14.577431 11.584342 11.709369 11.636340 11 C 7.241327 5.501682 4.854454 4.595968 5.169868 12 C 5.541084 5.628252 4.973926 3.035201 3.737571 13 C 4.252232 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525861 3.617732 2.362308 2.463949 2.523135 16 C 5.027752 2.346025 3.632033 2.790912 2.478380 17 C 6.311342 1.347070 4.090036 4.177303 3.810474 18 C 7.048748 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642181 4.177209 2.860999 2.989368 23 C 1.680854 8.372429 6.592654 4.419033 4.366339 24 C 2.560235 8.511634 6.059290 4.890798 4.877586 25 C 3.989375 9.734761 7.067201 6.350157 6.313074 26 C 4.673061 10.798365 8.420160 7.290216 7.217799 27 C 6.051785 11.974005 9.437426 8.631339 8.551624 28 C 6.758063 12.189815 9.294715 9.125783 9.064915 29 C 6.313454 11.265406 8.093183 8.402050 8.370915 30 C 5.006614 10.011510 6.888799 7.019508 7.004686 31 C 8.181812 13.497661 10.540512 10.550478 10.482170 32 H 8.287282 5.793898 5.429629 5.613589 6.125577 33 H 4.976086 6.014433 5.567994 2.730990 3.430521 34 H 4.736637 2.554526 4.532851 2.450242 1.971204 35 H 8.040093 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141024 7.660587 5.190281 5.092415 38 H 4.382214 10.826922 8.803288 7.130344 7.041925 39 H 6.736181 12.823180 10.462830 9.411622 9.314519 40 H 7.149969 11.629828 8.229000 9.037218 9.019528 41 H 4.964070 9.353428 5.950255 6.595752 6.614154 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896818 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356989 13.522818 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668062 12.103917 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639429 12.053816 16 C 4.470672 3.855132 3.565061 5.563125 12.892538 17 C 5.183156 4.477036 4.553477 6.595668 13.669986 18 C 5.880371 4.692895 5.039128 6.838177 13.650318 19 C 5.869761 4.233039 4.611936 6.140160 12.897481 20 C 5.192176 3.494995 3.581926 5.041590 12.115581 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842604 1.341995 8.896677 23 C 8.440963 7.955045 6.795865 2.303915 7.769463 24 C 8.857025 8.010925 6.990612 1.335865 6.853910 25 C 10.280147 9.321200 8.355431 2.435643 5.383634 26 C 11.270046 10.483524 9.437404 3.713691 4.829004 27 C 12.590342 11.707439 10.706108 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161690 10.889730 10.103581 4.214284 3.508009 30 C 10.792413 9.567245 8.752304 2.829915 4.828922 31 C 14.406684 13.246717 12.391719 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574153 13.991483 34 H 4.291926 4.220763 3.696756 5.770605 13.117962 35 H 6.711915 5.591526 6.048863 7.762756 14.318797 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155528 8.850862 7.639635 3.340623 7.706701 38 H 11.113016 10.540819 9.409789 4.073033 5.627615 39 H 13.384800 12.610722 11.561528 5.818419 3.488854 40 H 12.663892 11.238478 10.557865 4.853389 3.490808 41 H 10.203371 8.824289 8.115069 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771947 11.978111 43 H 3.976958 3.229451 2.076829 4.559106 11.819198 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344729 3.973150 3.596001 2.563604 1.398168 17 C 4.845666 4.977257 4.736197 3.832048 2.395783 18 C 5.237633 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564255 2.565715 3.609046 23 C 8.803973 7.155888 5.615623 4.720323 5.829871 24 C 9.012549 7.591857 5.670030 4.785937 5.750581 25 C 10.377625 9.017448 6.990913 6.156747 7.027551 26 C 11.481542 9.980690 8.107865 7.287178 8.231479 27 C 12.749211 11.304540 9.344682 8.548199 9.429073 28 C 13.017578 11.747459 9.605186 8.834267 9.585649 29 C 12.061793 10.948510 8.689415 7.934545 8.580381 30 C 10.717845 9.578540 7.347817 6.561120 7.249651 31 C 14.392046 13.155752 10.978233 10.229298 10.940147 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495493 3.750802 3.837958 2.795647 2.181871 35 H 6.026297 6.686942 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627316 7.870587 6.525833 5.665650 6.792308 38 H 11.451374 9.813109 8.150410 7.331462 8.366461 39 H 13.614502 12.086762 10.224327 9.433989 10.358336 40 H 12.455965 11.492259 9.143968 8.431333 8.956367 41 H 10.017137 9.040524 6.715190 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541315 4.669993 4.969573 4.268541 2.992967 22 C 4.481332 5.646965 6.067220 5.479319 4.284498 23 C 6.414974 7.602359 8.202058 7.777738 6.647828 24 C 6.527176 7.604953 7.972628 7.379536 6.293727 25 C 7.832816 8.820448 9.069054 8.415455 7.410140 26 C 8.945309 9.968651 10.312228 9.730766 8.717225 27 C 10.172066 11.131856 11.384901 10.759278 9.803857 28 C 10.416321 11.275091 11.357253 10.635659 9.762939 29 C 9.485153 10.280404 10.246937 9.451553 8.620879 30 C 8.160473 9.013469 9.047373 8.270073 7.369425 31 C 11.776184 12.586619 12.607962 11.866757 11.047567 32 H 5.000550 5.241983 5.486653 5.394427 5.087134 33 H 4.300748 5.449100 6.348525 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686611 37 H 7.272337 8.465940 9.144901 8.791930 7.676541 38 H 8.983551 10.075312 10.557511 10.066554 9.009353 39 H 11.048883 12.032404 12.346632 11.765154 10.798671 40 H 9.907337 10.605310 10.431483 9.569855 8.831236 41 H 7.503732 8.288943 8.208078 7.354528 6.493000 42 H 4.066162 5.018159 5.097510 4.181089 2.926763 43 H 4.458999 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472025 5.549003 4.971920 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005950 11.351719 33 H 4.647220 5.271734 6.603635 7.213384 8.658361 34 H 3.873506 4.588184 6.223199 6.566505 7.935167 35 H 6.005749 7.061182 9.142907 8.881048 9.915790 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477389 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888246 6.088103 5.900052 7.096275 43 H 2.770796 3.486510 5.206114 5.384990 6.700204 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487287 13.738758 13.958788 12.959235 11.629354 33 H 9.507335 10.859032 11.417969 10.729578 9.360934 34 H 8.931261 10.212928 10.598100 9.781301 8.437587 35 H 11.153770 12.180405 12.100531 10.974760 9.830281 36 H 6.252467 7.325327 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300297 9.451330 9.560339 8.541183 7.253266 43 H 7.709341 8.960061 9.317235 8.507821 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836672 4.164461 0.000000 34 H 11.984382 5.223672 3.852402 0.000000 35 H 13.307609 6.126666 7.329451 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598439 10.681445 7.212184 6.970569 10.069947 38 H 4.576431 12.486830 9.236141 8.839416 11.426785 39 H 2.672284 14.623219 11.575177 11.020792 13.142594 40 H 2.674148 13.303333 11.360267 10.304007 11.101885 41 H 4.593631 10.882847 8.935060 7.895915 8.978534 42 H 10.884170 4.586840 3.829284 4.541555 6.136276 43 H 10.692089 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210971 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547980 6.333950 4.960909 4.306049 0.000000 41 H 4.115002 4.805208 4.303146 4.959296 2.478228 42 H 2.668503 7.061973 8.473765 10.384868 8.879246 43 H 3.314899 6.033924 7.672029 9.782401 9.039688 41 42 43 41 H 0.000000 42 H 6.513167 0.000000 43 H 6.669744 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167490 0.0585084 0.0553871 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 2805.6469185861 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0070 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 0.000000189 0.000000073 0.000000181 2 9 -0.000001531 -0.000000428 0.000000721 3 9 -0.000000533 -0.000000192 -0.000000440 4 8 -0.000000551 -0.000000172 -0.000000012 5 1 -0.000000580 -0.000000164 0.000000268 6 7 -0.000001509 -0.000000498 -0.000000727 7 7 -0.000001220 -0.000000451 -0.000000807 8 7 -0.000000972 -0.000000327 -0.000000686 9 7 0.000000521 0.000000184 0.000000055 10 7 0.000002563 0.000000832 0.000000500 11 6 -0.000001536 -0.000000552 -0.000000831 12 6 -0.000001152 -0.000000393 -0.000000622 13 6 -0.000000582 -0.000000228 -0.000000640 14 6 -0.000000500 -0.000000158 -0.000000198 15 6 -0.000000780 -0.000000249 -0.000000005 16 6 -0.000001031 -0.000000304 0.000000296 17 6 -0.000001271 -0.000000360 0.000000442 18 6 -0.000001246 -0.000000344 0.000000336 19 6 -0.000001015 -0.000000353 0.000000014 20 6 -0.000000788 -0.000000240 -0.000000145 21 6 -0.000000116 -0.000000041 -0.000000144 22 6 0.000000178 0.000000047 0.000000039 23 6 0.000000645 0.000000208 0.000000292 24 6 0.000000775 0.000000247 0.000000211 25 6 0.000001161 0.000000391 0.000000277 26 6 0.000001434 0.000000469 0.000000425 27 6 0.000001794 0.000000612 0.000000473 28 6 0.000001887 0.000000610 0.000000405 29 6 0.000001615 0.000000508 0.000000270 30 6 0.000001256 0.000000413 0.000000199 31 6 0.000002271 0.000000724 0.000000425 32 1 -0.000001798 -0.000000621 -0.000000915 33 1 -0.000001007 -0.000000355 -0.000000517 34 1 -0.000001066 -0.000000301 0.000000391 35 1 -0.000001429 -0.000000418 0.000000486 36 1 -0.000000063 -0.000000032 -0.000000231 37 1 0.000000796 0.000000271 0.000000417 38 1 0.000001381 0.000000458 0.000000464 39 1 0.000002018 0.000000668 0.000000564 40 1 0.000001683 0.000000535 0.000000197 41 1 0.000001038 0.000000327 0.000000095 42 1 -0.000000527 -0.000000218 -0.000000790 43 1 -0.000000403 -0.000000176 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 113 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 14 15 16 17 18 19 20 21 22 23 24 25 113 DE= -3.23D-11 DEPred=-8.97D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00270 0.00317 0.00516 0.00651 Eigenvalues --- 0.01126 0.01479 0.01554 0.01709 0.01798 Eigenvalues --- 0.01807 0.01849 0.01948 0.02072 0.02077 Eigenvalues --- 0.02104 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02308 Eigenvalues --- 0.02407 0.02435 0.02490 0.02507 0.02551 Eigenvalues --- 0.02563 0.03989 0.04858 0.05040 0.05510 Eigenvalues --- 0.05899 0.06335 0.06821 0.07105 0.07525 Eigenvalues --- 0.07738 0.08555 0.09322 0.11410 0.12755 Eigenvalues --- 0.15119 0.15601 0.15790 0.15930 0.15949 Eigenvalues --- 0.15997 0.16007 0.16010 0.16064 0.16087 Eigenvalues --- 0.16233 0.16276 0.18977 0.21441 0.22072 Eigenvalues --- 0.22716 0.23016 0.23245 0.23598 0.23806 Eigenvalues --- 0.23837 0.24160 0.24240 0.24696 0.25009 Eigenvalues --- 0.25134 0.25323 0.25857 0.26327 0.26641 Eigenvalues --- 0.27743 0.28847 0.32096 0.33956 0.34290 Eigenvalues --- 0.34479 0.34576 0.34988 0.35245 0.35357 Eigenvalues --- 0.35369 0.35385 0.35451 0.35558 0.35847 Eigenvalues --- 0.35918 0.36131 0.36374 0.36672 0.40069 Eigenvalues --- 0.40580 0.40992 0.41392 0.42126 0.42612 Eigenvalues --- 0.43302 0.44031 0.44777 0.45733 0.45883 Eigenvalues --- 0.46693 0.46826 0.47058 0.48054 0.48693 Eigenvalues --- 0.49940 0.50713 0.51781 0.52452 0.52662 Eigenvalues --- 0.53436 0.53986 0.54537 0.55833 0.57366 Eigenvalues --- 0.60104 0.67160 1.26661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.56568907D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17382645D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002700 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85450 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D29 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D30 1.14858 0.00000 0.00000 0.00000 0.00000 1.14859 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 0.00000 0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 -0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07320 D38 1.16560 -0.00000 0.00000 0.00000 0.00000 1.16561 D39 -0.04181 -0.00000 0.00000 0.00000 0.00000 -0.04180 D40 -3.12764 -0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00508 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05906 -0.00000 0.00000 -0.00004 -0.00004 0.05902 D82 -3.08172 -0.00000 0.00000 -0.00004 -0.00004 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.602234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357229 7.722668 2 9 0 -0.350056 7.417846 1.469979 3 9 0 2.952522 10.149519 4.814063 4 8 0 2.729995 5.925612 5.047770 5 1 0 1.785373 5.732426 4.980164 6 7 0 5.158022 6.088398 1.631710 7 7 0 4.905983 8.150195 2.525434 8 7 0 4.745919 7.199258 3.470932 9 7 0 1.882806 7.727774 8.746260 10 7 0 -0.105440 9.146821 15.942422 11 6 0 5.151550 7.433790 1.444382 12 6 0 4.894515 5.980129 2.920724 13 6 0 4.414282 7.548993 4.828288 14 6 0 2.914484 7.317069 5.135128 15 6 0 2.014347 8.094508 4.123225 16 6 0 1.193764 7.391084 3.236258 17 6 0 0.433751 8.105498 2.322844 18 6 0 0.417031 9.501033 2.306727 19 6 0 1.256510 10.198834 3.160287 20 6 0 2.045249 9.486300 4.024102 21 6 0 2.562818 7.842212 6.470924 22 6 0 2.206215 7.121748 7.593399 23 6 0 1.769305 5.504716 9.340530 24 6 0 1.643072 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069857 6.427780 12.128662 27 6 0 0.715863 6.893175 13.384862 28 6 0 0.558396 8.268920 13.596044 29 6 0 0.758901 9.171527 12.542653 30 6 0 1.112143 8.695783 11.291343 31 6 0 0.192350 8.753061 14.890457 32 1 0 5.339369 7.900551 0.486718 33 1 0 4.803780 5.067524 3.491688 34 1 0 1.168458 6.308337 3.198767 35 1 0 -0.298964 9.996174 1.650173 36 1 0 2.576852 8.920258 6.596041 37 1 0 1.618863 4.621665 9.947170 38 1 0 1.191251 5.359516 11.987051 39 1 0 0.562126 6.197523 14.202279 40 1 0 0.636607 10.236029 12.709972 41 1 0 1.268631 9.385524 10.469704 42 1 0 4.668212 8.597179 4.970395 43 1 0 4.998998 6.932073 5.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060330 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440956 4.571710 0.966541 0.000000 6 N 6.810326 5.668555 5.611088 4.194197 4.765881 7 N 6.490827 5.410754 3.612635 4.005730 4.648603 8 N 5.286665 5.479101 3.704634 2.858766 3.632383 9 N 2.601584 7.617479 4.740392 4.200517 4.263143 10 N 9.340414 14.577407 11.584339 11.709369 11.636338 11 C 7.241333 5.501688 4.854447 4.595970 5.169868 12 C 5.541091 5.628251 4.973920 3.035201 3.737568 13 C 4.252237 5.830467 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463950 2.523134 16 C 5.027745 2.346025 3.632033 2.790912 2.478377 17 C 6.311334 1.347070 4.090036 4.177303 3.810472 18 C 7.048741 2.372390 3.624359 5.064263 4.818923 19 C 6.719213 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642173 4.177210 2.860999 2.989368 23 C 1.680854 8.372414 6.592655 4.419034 4.366337 24 C 2.560235 8.511619 6.059291 4.890798 4.877584 25 C 3.989376 9.734743 7.067201 6.350158 6.313072 26 C 4.673062 10.798328 8.420162 7.290216 7.217790 27 C 6.051786 11.973968 9.437427 8.631339 8.551617 28 C 6.758064 12.189793 9.294713 9.125783 9.064914 29 C 6.313454 11.265402 8.093179 8.402050 8.370920 30 C 5.006615 10.011510 6.888795 7.019508 7.004691 31 C 8.181813 13.497637 10.540510 10.550478 10.482169 32 H 8.287287 5.793907 5.429623 5.613592 6.125578 33 H 4.976094 6.014428 5.567989 2.730988 3.430516 34 H 4.736630 2.554526 4.532852 2.450243 1.971201 35 H 8.040086 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414109 9.141009 7.660588 5.190281 5.092413 38 H 4.382216 10.826872 8.803293 7.130345 7.041911 39 H 6.736182 12.823132 10.462833 9.411622 9.314508 40 H 7.149969 11.629836 8.228993 9.037218 9.019536 41 H 4.964070 9.353446 5.950248 6.595752 6.614166 42 H 4.915409 6.231111 2.319007 3.301507 4.064194 43 H 3.896827 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551671 14.356991 13.522823 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786864 14.303570 13 C 3.592297 2.430298 1.440386 4.668067 12.103922 14 C 4.337861 3.386838 2.477414 3.778004 11.369500 15 C 4.484955 3.304178 2.947616 4.639424 12.053808 16 C 4.470672 3.855138 3.565063 5.563117 12.892523 17 C 5.183155 4.477041 4.553478 6.595658 13.669966 18 C 5.880367 4.692897 5.039127 6.838168 13.650298 19 C 5.869756 4.233038 4.611933 6.140154 12.897466 20 C 5.192171 3.494993 3.581923 5.041586 12.115571 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833586 4.842607 1.341995 8.896677 23 C 8.440971 7.955051 6.795872 2.303915 7.769465 24 C 8.857031 8.010929 6.990618 1.335865 6.853910 25 C 10.280153 9.321204 8.355437 2.435642 5.383634 26 C 11.270061 10.483537 9.437420 3.713692 4.829004 27 C 12.590355 11.707450 10.706122 4.855403 3.506361 28 C 13.002174 11.894285 11.008970 5.056412 2.591694 29 C 12.161687 10.889724 10.103577 4.214283 3.508009 30 C 10.792410 9.567238 8.752299 2.829913 4.828921 31 C 14.406689 13.246719 12.391724 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574158 13.991493 34 H 4.291930 4.220771 3.696760 5.770596 13.117948 35 H 6.711911 5.591529 6.048863 7.762746 14.318772 36 H 6.271081 4.752651 4.175284 2.554831 9.726297 37 H 9.155536 8.850867 7.639642 3.340623 7.706704 38 H 11.113039 10.540841 9.409814 4.073035 5.627614 39 H 13.384819 12.610739 11.561549 5.818419 3.488854 40 H 12.663883 11.238465 10.557854 4.853387 3.490808 41 H 10.203360 8.824273 8.115054 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978115 43 H 3.976959 3.229450 2.076829 4.559114 11.819210 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257532 1.548333 0.000000 15 C 4.177893 3.769877 2.560154 1.561604 0.000000 16 C 4.344734 3.973149 3.596002 2.563604 1.398168 17 C 4.845669 4.977255 4.736198 3.832049 2.395783 18 C 5.237633 5.729015 5.113389 4.359682 2.798106 19 C 5.075543 5.575836 4.446955 3.866969 2.435109 20 C 4.529554 4.650698 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510367 3.564259 2.565715 3.609042 23 C 8.803980 7.155897 5.615630 4.720324 5.829866 24 C 9.012554 7.591863 5.670037 4.785937 5.750575 25 C 10.377629 9.017456 6.990920 6.156748 7.027544 26 C 11.481555 9.980707 8.107883 7.287180 8.231468 27 C 12.749222 11.304556 9.344698 8.548201 9.429061 28 C 13.017581 11.747466 9.605192 8.834267 9.585641 29 C 12.061787 10.948509 8.689411 7.934543 8.580378 30 C 10.717839 9.578537 7.347812 6.561118 7.249649 31 C 14.392049 13.155759 10.978239 10.229297 10.940139 32 H 1.081786 3.132140 4.452932 5.275247 4.931284 33 H 3.148273 1.080315 2.845329 3.366124 4.164422 34 H 4.495501 3.750803 3.837961 2.795647 2.181871 35 H 6.026298 6.686938 6.189006 5.445068 3.883778 36 H 5.947962 5.246321 2.895077 2.195103 2.667038 37 H 9.627323 7.870595 6.525840 5.665650 6.792303 38 H 11.451396 9.813135 8.150438 7.331466 8.366447 39 H 13.614519 12.086784 10.224348 9.433992 10.358322 40 H 12.455954 11.492251 9.143957 8.431329 8.956366 41 H 10.017124 9.040512 6.715173 5.953574 6.519249 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669991 4.969570 4.268540 2.992966 22 C 4.481326 5.646959 6.067214 5.479315 4.284496 23 C 6.414964 7.602347 8.202047 7.777731 6.647824 24 C 6.527165 7.604941 7.972616 7.379528 6.293723 25 C 7.832804 8.820433 9.069040 8.415445 7.410134 26 C 8.945287 9.968622 10.312200 9.730747 8.717214 27 C 10.172044 11.131826 11.384872 10.759258 9.803847 28 C 10.416308 11.275073 11.357235 10.635646 9.762932 29 C 9.485150 10.280400 10.246933 9.451549 8.620875 30 C 8.160472 9.013469 9.047372 8.270071 7.369423 31 C 11.776169 12.586600 12.607942 11.866743 11.047558 32 H 5.000556 5.241989 5.486654 5.394424 5.087131 33 H 4.300743 5.449095 6.348520 6.246863 5.236272 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896469 2.686611 37 H 7.272327 8.465928 9.144890 8.791923 7.676537 38 H 8.983522 10.075272 10.557474 10.066530 9.009341 39 H 11.048854 12.032365 12.346594 11.765129 10.798658 40 H 9.907340 10.605316 10.431488 9.569856 8.831235 41 H 7.503742 8.288957 8.208091 7.354536 6.493002 42 H 4.066164 5.018161 5.097511 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597224 7.805645 9.842528 10.005954 11.351722 33 H 4.647220 5.271737 6.603645 7.213392 8.658370 34 H 3.873503 4.588177 6.223188 6.566494 7.935155 35 H 6.005747 7.061175 9.142894 8.881034 9.915772 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057061 4.651580 3.403776 40 H 6.954593 6.192070 5.917894 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770798 3.486516 5.206126 5.385002 6.700216 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487298 13.738767 13.958790 12.959229 11.629348 33 H 9.507355 10.859050 11.417979 10.729578 9.360933 34 H 8.931238 10.212905 10.598087 9.781299 8.437586 35 H 11.153736 12.180370 12.100509 10.974755 9.830280 36 H 6.252469 7.325329 7.314263 6.223365 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300315 9.451347 9.560344 8.541175 7.253257 43 H 7.709369 8.960087 9.317247 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836682 4.164461 0.000000 34 H 11.984368 5.223681 3.852400 0.000000 35 H 13.307586 6.126668 7.329445 4.260471 0.000000 36 H 8.631983 6.781971 5.425844 4.510785 5.821471 37 H 6.598443 10.681452 7.212194 6.970558 10.069934 38 H 4.576430 12.486849 9.236169 8.839385 11.426740 39 H 2.672284 14.623233 11.575202 11.020762 13.142549 40 H 2.674149 13.303321 11.360261 10.304012 11.101891 41 H 4.593631 10.882833 8.935050 7.895926 8.978551 42 H 10.884175 4.586840 3.829285 4.541558 6.136278 43 H 10.692101 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326300 4.658966 2.450569 0.000000 40 H 6.547973 6.333954 4.960909 4.306049 0.000000 41 H 4.114994 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061978 8.473794 10.384892 8.879230 43 H 3.314899 6.033935 7.672072 9.782436 9.039675 41 42 43 41 H 0.000000 42 H 6.513144 0.000000 43 H 6.669723 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470994859 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3206. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2309 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3206. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2167 1835. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0070 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 0.000000177 0.000000073 0.000000188 2 9 -0.000001524 -0.000000423 0.000000710 3 9 -0.000000539 -0.000000207 -0.000000459 4 8 -0.000000511 -0.000000184 -0.000000044 5 1 -0.000000600 -0.000000154 0.000000277 6 7 -0.000001521 -0.000000541 -0.000000719 7 7 -0.000001214 -0.000000441 -0.000000825 8 7 -0.000000975 -0.000000374 -0.000000724 9 7 0.000000523 0.000000146 0.000000053 10 7 0.000002574 0.000000824 0.000000486 11 6 -0.000001542 -0.000000490 -0.000000815 12 6 -0.000001121 -0.000000387 -0.000000575 13 6 -0.000000615 -0.000000231 -0.000000602 14 6 -0.000000524 -0.000000130 -0.000000189 15 6 -0.000000722 -0.000000299 0.000000064 16 6 -0.000001058 -0.000000288 0.000000258 17 6 -0.000001289 -0.000000354 0.000000451 18 6 -0.000001254 -0.000000444 0.000000291 19 6 -0.000001005 -0.000000243 0.000000034 20 6 -0.000000773 -0.000000235 -0.000000106 21 6 -0.000000127 -0.000000067 -0.000000150 22 6 0.000000194 0.000000097 0.000000055 23 6 0.000000636 0.000000221 0.000000288 24 6 0.000000745 0.000000266 0.000000239 25 6 0.000001182 0.000000384 0.000000262 26 6 0.000001454 0.000000484 0.000000389 27 6 0.000001818 0.000000613 0.000000457 28 6 0.000001901 0.000000603 0.000000354 29 6 0.000001596 0.000000513 0.000000268 30 6 0.000001248 0.000000377 0.000000184 31 6 0.000002239 0.000000760 0.000000505 32 1 -0.000001793 -0.000000623 -0.000000933 33 1 -0.000001008 -0.000000350 -0.000000522 34 1 -0.000001071 -0.000000316 0.000000393 35 1 -0.000001450 -0.000000406 0.000000478 36 1 -0.000000065 -0.000000037 -0.000000227 37 1 0.000000802 0.000000279 0.000000423 38 1 0.000001401 0.000000450 0.000000452 39 1 0.000002025 0.000000663 0.000000581 40 1 0.000001670 0.000000537 0.000000200 41 1 0.000001027 0.000000331 0.000000086 42 1 -0.000000509 -0.000000211 -0.000000792 43 1 -0.000000403 -0.000000184 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000017 Search for a local minimum. Step number 114 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 15 16 17 18 19 20 21 22 23 24 25 114 DE= 3.18D-12 DEPred=-2.60D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00064 0.00259 0.00333 0.00517 0.00657 Eigenvalues --- 0.01128 0.01486 0.01557 0.01710 0.01799 Eigenvalues --- 0.01812 0.01851 0.01951 0.02072 0.02077 Eigenvalues --- 0.02105 0.02136 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02313 Eigenvalues --- 0.02406 0.02435 0.02491 0.02506 0.02551 Eigenvalues --- 0.02562 0.04006 0.04845 0.05037 0.05509 Eigenvalues --- 0.05931 0.06333 0.06825 0.07108 0.07517 Eigenvalues --- 0.07751 0.08555 0.09338 0.11422 0.12749 Eigenvalues --- 0.15114 0.15623 0.15795 0.15932 0.15957 Eigenvalues --- 0.15997 0.16007 0.16010 0.16064 0.16088 Eigenvalues --- 0.16236 0.16306 0.19021 0.21463 0.22072 Eigenvalues --- 0.22723 0.23014 0.23235 0.23604 0.23832 Eigenvalues --- 0.23838 0.24161 0.24254 0.24707 0.25011 Eigenvalues --- 0.25139 0.25324 0.25858 0.26333 0.26651 Eigenvalues --- 0.27740 0.28850 0.32098 0.33954 0.34306 Eigenvalues --- 0.34478 0.34596 0.34988 0.35246 0.35357 Eigenvalues --- 0.35369 0.35385 0.35451 0.35559 0.35851 Eigenvalues --- 0.35919 0.36131 0.36427 0.36708 0.40067 Eigenvalues --- 0.40622 0.40983 0.41391 0.42124 0.42613 Eigenvalues --- 0.43309 0.44057 0.44781 0.45734 0.45913 Eigenvalues --- 0.46692 0.46828 0.47060 0.48049 0.48713 Eigenvalues --- 0.49942 0.50698 0.51783 0.52453 0.52674 Eigenvalues --- 0.53457 0.54008 0.54531 0.55834 0.57363 Eigenvalues --- 0.60111 0.67130 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.04816003D-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= 6.38631538D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005422 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 -0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13749 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D20 1.78167 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 -0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85450 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14859 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04479 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00001 -0.00001 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07320 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94696 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04955 0.00000 0.00000 0.00008 0.00008 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.821968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357233 7.722660 2 9 0 -0.350027 7.417885 1.469933 3 9 0 2.952525 10.149524 4.814069 4 8 0 2.729959 5.925617 5.047764 5 1 0 1.785335 5.732442 4.980156 6 7 0 5.158027 6.088368 1.631734 7 7 0 4.905991 8.150170 2.525448 8 7 0 4.745913 7.199239 3.470948 9 7 0 1.882789 7.727778 8.746259 10 7 0 -0.105405 9.146805 15.942440 11 6 0 5.151564 7.433759 1.444401 12 6 0 4.894507 5.980106 2.920747 13 6 0 4.414266 7.548981 4.828299 14 6 0 2.914462 7.317073 5.135125 15 6 0 2.014345 8.094522 4.123213 16 6 0 1.193768 7.391106 3.236232 17 6 0 0.433773 8.105529 2.322811 18 6 0 0.417064 9.501063 2.306696 19 6 0 1.256536 10.198856 3.160270 20 6 0 2.045258 9.486314 4.024094 21 6 0 2.562793 7.842216 6.470921 22 6 0 2.206189 7.121752 7.593395 23 6 0 1.769281 5.504719 9.340525 24 6 0 1.643059 6.851372 9.725533 25 6 0 1.270660 7.321038 11.068374 26 6 0 1.069950 6.427783 12.128684 27 6 0 0.715965 6.893174 13.384889 28 6 0 0.558413 8.268912 13.596054 29 6 0 0.758824 9.171516 12.542643 30 6 0 1.112058 8.695776 11.291329 31 6 0 0.192377 8.753049 14.890471 32 1 0 5.339395 7.900515 0.486737 33 1 0 4.803762 5.067504 3.491714 34 1 0 1.168456 6.308359 3.198738 35 1 0 -0.298918 9.996212 1.650133 36 1 0 2.576831 8.920262 6.596039 37 1 0 1.618832 4.621669 9.947165 38 1 0 1.191416 5.359526 11.987087 39 1 0 0.562302 6.197525 14.202322 40 1 0 0.636464 10.236012 12.709949 41 1 0 1.268474 9.385515 10.469674 42 1 0 4.668205 8.597165 4.970407 43 1 0 4.998969 6.932056 5.514913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060351 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951166 4.236217 0.000000 5 H 2.799027 4.440963 4.571709 0.966541 0.000000 6 N 6.810311 5.668550 5.611103 4.194194 4.765885 7 N 6.490815 5.410738 3.612649 4.005725 4.648602 8 N 5.286651 5.479094 3.704645 2.858764 3.632386 9 N 2.601584 7.617508 4.740391 4.200517 4.263144 10 N 9.340412 14.577464 11.584344 11.709369 11.636342 11 C 7.241320 5.501674 4.854463 4.595965 5.169869 12 C 5.541074 5.628251 4.973933 3.035200 3.737574 13 C 4.252226 5.830463 2.983238 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525865 3.617732 2.362308 2.463949 2.523136 16 C 5.027760 2.346025 3.632033 2.790911 2.478384 17 C 6.311352 1.347070 4.090036 4.177302 3.810478 18 C 7.048757 2.372390 3.624360 5.064262 4.818927 19 C 6.719223 3.629337 2.369359 4.898385 4.851852 20 C 5.545523 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802970 2.867179 2.393046 2.697771 22 C 1.769257 6.642192 4.177208 2.860998 2.989368 23 C 1.680854 8.372448 6.592653 4.419033 4.366341 24 C 2.560235 8.511655 6.059289 4.890798 4.877587 25 C 3.989375 9.734786 7.067201 6.350157 6.313076 26 C 4.673060 10.798408 8.420157 7.290215 7.217807 27 C 6.051784 11.974049 9.437424 8.631338 8.551631 28 C 6.758062 12.189845 9.294716 9.125783 9.064917 29 C 6.313453 11.265419 8.093187 8.402050 8.370912 30 C 5.006614 10.011519 6.888802 7.019508 7.004681 31 C 8.181811 13.497693 10.540514 10.550478 10.482172 32 H 8.287275 5.793887 5.429639 5.613586 6.125577 33 H 4.976075 6.014435 5.568000 2.730991 3.430526 34 H 4.736646 2.554527 4.532851 2.450240 1.971210 35 H 8.040104 2.585122 4.539369 6.106368 5.797662 36 H 3.755796 6.091026 2.197190 3.374686 3.660566 37 H 2.414110 9.141044 7.660586 5.190281 5.092418 38 H 4.382212 10.826976 8.803282 7.130342 7.041938 39 H 6.736180 12.823235 10.462828 9.411621 9.314530 40 H 7.149968 11.629831 8.229006 9.037218 9.019521 41 H 4.964070 9.353419 5.950261 6.595752 6.614144 42 H 4.915400 6.231105 2.319012 3.301507 4.064194 43 H 3.896807 6.723812 3.877010 2.525778 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001957 6.929406 6.025424 0.000000 10 N 15.551658 14.356987 13.522811 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516553 12 C 1.320120 2.205804 1.345766 6.786855 14.303553 13 C 3.592297 2.430298 1.440386 4.668057 12.103909 14 C 4.337862 3.386836 2.477415 3.778004 11.369502 15 C 4.484959 3.304175 2.947617 4.639435 12.053828 16 C 4.470670 3.855126 3.565058 5.563137 12.892558 17 C 5.183156 4.477029 4.553475 6.595682 13.670013 18 C 5.880374 4.692892 5.039128 6.838191 13.650347 19 C 5.869767 4.233041 4.611938 6.140170 12.897502 20 C 5.192182 3.494999 3.581929 5.041596 12.115593 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732208 5.833581 4.842600 1.341995 8.896677 23 C 8.440953 7.955038 6.795856 2.303915 7.769461 24 C 8.857018 8.010920 6.990605 1.335865 6.853909 25 C 10.280139 9.321195 8.355423 2.435643 5.383633 26 C 11.270028 10.483511 9.437386 3.713690 4.829004 27 C 12.590325 11.707427 10.706091 4.855402 3.506361 28 C 13.002161 11.894279 11.008957 5.056413 2.591694 29 C 12.161690 10.889736 10.103583 4.214286 3.508009 30 C 10.792414 9.567251 8.752307 2.829916 4.828921 31 C 14.406676 13.246714 12.391712 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574145 13.991469 34 H 4.291920 4.220753 3.696750 5.770616 13.117982 35 H 6.711917 5.591522 6.048863 7.762773 14.318833 36 H 6.271086 4.752656 4.175288 2.554831 9.726301 37 H 9.155517 8.850855 7.639626 3.340622 7.706697 38 H 11.112990 10.540796 9.409762 4.073031 5.627615 39 H 13.384778 12.610704 11.561506 5.818418 3.488854 40 H 12.663899 11.238491 10.557874 4.853391 3.490808 41 H 10.203381 8.824304 8.115082 2.468934 5.647627 42 H 4.204845 2.496833 2.051490 4.771943 11.978104 43 H 3.976957 3.229451 2.076829 4.559095 11.819182 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317371 3.257535 1.548333 0.000000 15 C 4.177893 3.769883 2.560153 1.561603 0.000000 16 C 4.344724 3.973150 3.595999 2.563603 1.398168 17 C 4.845662 4.977258 4.736195 3.832048 2.395783 18 C 5.237633 5.729022 5.113388 4.359681 2.798106 19 C 5.075550 5.575846 4.446956 3.866968 2.435109 20 C 4.529563 4.650708 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424084 22 C 6.825153 5.510359 3.564251 2.565714 3.609051 23 C 8.803966 7.155877 5.615615 4.720323 5.829877 24 C 9.012544 7.591847 5.670022 4.785937 5.750588 25 C 10.377619 9.017438 6.990905 6.156747 7.027560 26 C 11.481528 9.980670 8.107846 7.287176 8.231493 27 C 12.749198 11.304521 9.344664 8.548198 9.429086 28 C 13.017573 11.747449 9.605178 8.834268 9.585660 29 C 12.061797 10.948509 8.689417 7.934548 8.580387 30 C 10.717849 9.578540 7.347821 6.561122 7.249656 31 C 14.392042 13.155742 10.978225 10.229299 10.940159 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366128 4.164430 34 H 4.495484 3.750798 3.837954 2.795646 2.181870 35 H 6.026296 6.686945 6.189005 5.445068 3.883778 36 H 5.947968 5.246324 2.895079 2.195103 2.667040 37 H 9.627308 7.870575 6.525825 5.665649 6.792316 38 H 11.451352 9.813080 8.150381 7.331457 8.366476 39 H 13.614484 12.086738 10.224303 9.433987 10.358352 40 H 12.455976 11.492265 9.143978 8.431337 8.956370 41 H 10.017151 9.040533 6.715205 5.953582 6.519245 42 H 3.744312 3.331864 1.087828 2.177472 2.830789 43 H 4.104152 2.765289 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541319 4.669997 4.969576 4.268544 2.992968 22 C 4.481340 5.646975 6.067229 5.479325 4.284502 23 C 6.414987 7.602374 8.202073 7.777748 6.647833 24 C 6.527189 7.604971 7.972645 7.379548 6.293734 25 C 7.832832 8.820469 9.069075 8.415470 7.410148 26 C 8.945335 9.968686 10.312262 9.730789 8.717237 27 C 10.172093 11.131892 11.384937 10.759302 9.803871 28 C 10.416340 11.275116 11.357279 10.635678 9.762950 29 C 9.485162 10.280416 10.246951 9.451564 8.620886 30 C 8.160479 9.013477 9.047382 8.270081 7.369431 31 C 11.776203 12.586645 12.607989 11.866777 11.047579 32 H 5.000544 5.241977 5.486652 5.394431 5.087139 33 H 4.300750 5.449104 6.348530 6.246874 5.236282 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849429 4.837394 3.896471 2.686612 37 H 7.272350 8.465956 9.144916 8.791940 7.676547 38 H 8.983584 10.075355 10.557553 10.066581 9.009366 39 H 11.048915 12.032447 12.346675 11.765183 10.798686 40 H 9.907340 10.605314 10.431488 9.569861 8.831241 41 H 7.503727 8.288936 8.208072 7.354526 6.493000 42 H 4.066159 5.018156 5.097508 4.181088 2.926763 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621192 5.691875 4.221585 32 H 6.597224 7.805641 9.842515 10.005946 11.351715 33 H 4.647219 5.271727 6.603622 7.213372 8.658349 34 H 3.873509 4.588192 6.223212 6.566518 7.935183 35 H 6.005754 7.061192 9.142925 8.881068 9.915815 36 H 1.085373 2.089673 4.455364 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202622 4.841460 2.712803 2.746673 2.167451 39 H 8.153621 6.872735 5.057060 4.651579 3.403775 40 H 6.954601 6.192074 5.917891 4.623393 3.405004 41 H 4.477394 3.778480 4.072635 2.667572 2.149537 42 H 2.693372 3.888243 6.088096 5.900045 7.096268 43 H 2.770793 3.486501 5.206099 5.384975 6.700188 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487275 13.738747 13.958786 12.959241 11.629360 33 H 9.507312 10.859009 11.417955 10.729574 9.360931 34 H 8.931288 10.212954 10.598118 9.781309 8.437592 35 H 11.153812 12.180449 12.100563 10.974776 9.830292 36 H 6.252465 7.325326 7.314266 6.223373 4.923586 37 H 2.884847 4.218157 5.266997 5.308222 4.319947 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300277 9.451312 9.560332 8.541188 7.253272 43 H 7.709309 8.960031 9.317219 8.507819 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836658 4.164461 0.000000 34 H 11.984401 5.223662 3.852403 0.000000 35 H 13.307643 6.126663 7.329456 4.260472 0.000000 36 H 8.631986 6.781977 5.425846 4.510788 5.821475 37 H 6.598435 10.681438 7.212170 6.970583 10.069966 38 H 4.576431 12.486809 9.236108 8.839451 11.426835 39 H 2.672284 14.623203 11.575149 11.020824 13.142647 40 H 2.674148 13.303346 11.360269 10.304009 11.101890 41 H 4.593631 10.882860 8.935066 7.895910 8.978528 42 H 10.884163 4.586841 3.829284 4.541551 6.136274 43 H 10.692073 5.131896 2.758260 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607694 2.210972 0.000000 39 H 8.326294 4.658963 2.450570 0.000000 40 H 6.547986 6.333946 4.960910 4.306049 0.000000 41 H 4.115010 4.805204 4.303146 4.959297 2.478228 42 H 2.668505 7.061966 8.473734 10.384844 8.879261 43 H 3.314898 6.033910 7.671984 9.782363 9.039696 41 42 43 41 H 0.000000 42 H 6.513187 0.000000 43 H 6.669760 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553870 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 2805.6466404451 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000077 0.000044 -0.000026 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2522 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1950 1843. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 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 0.000000228 0.000000060 0.000000196 2 9 -0.000001523 -0.000000430 0.000000729 3 9 -0.000000550 -0.000000208 -0.000000434 4 8 -0.000000608 -0.000000179 0.000000022 5 1 -0.000000552 -0.000000165 0.000000251 6 7 -0.000001485 -0.000000489 -0.000000695 7 7 -0.000001175 -0.000000409 -0.000000837 8 7 -0.000001007 -0.000000346 -0.000000676 9 7 0.000000529 0.000000176 0.000000041 10 7 0.000002561 0.000000837 0.000000509 11 6 -0.000001577 -0.000000554 -0.000000843 12 6 -0.000001158 -0.000000426 -0.000000664 13 6 -0.000000602 -0.000000246 -0.000000620 14 6 -0.000000441 -0.000000165 -0.000000205 15 6 -0.000000807 -0.000000235 -0.000000009 16 6 -0.000001013 -0.000000300 0.000000310 17 6 -0.000001282 -0.000000386 0.000000413 18 6 -0.000001237 -0.000000277 0.000000386 19 6 -0.000000999 -0.000000411 0.000000032 20 6 -0.000000780 -0.000000207 -0.000000201 21 6 -0.000000122 -0.000000020 -0.000000182 22 6 0.000000122 0.000000034 0.000000052 23 6 0.000000649 0.000000236 0.000000261 24 6 0.000000830 0.000000229 0.000000255 25 6 0.000001130 0.000000393 0.000000270 26 6 0.000001434 0.000000470 0.000000397 27 6 0.000001788 0.000000549 0.000000485 28 6 0.000001890 0.000000607 0.000000399 29 6 0.000001636 0.000000551 0.000000225 30 6 0.000001264 0.000000393 0.000000198 31 6 0.000002260 0.000000730 0.000000465 32 1 -0.000001802 -0.000000620 -0.000000905 33 1 -0.000001008 -0.000000338 -0.000000517 34 1 -0.000001067 -0.000000302 0.000000395 35 1 -0.000001423 -0.000000426 0.000000488 36 1 -0.000000055 -0.000000023 -0.000000232 37 1 0.000000785 0.000000265 0.000000390 38 1 0.000001352 0.000000485 0.000000498 39 1 0.000002013 0.000000669 0.000000568 40 1 0.000001687 0.000000536 0.000000200 41 1 0.000001040 0.000000328 0.000000107 42 1 -0.000000535 -0.000000221 -0.000000790 43 1 -0.000000391 -0.000000166 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000791 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 0.000000024 Search for a local minimum. Step number 115 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 16 17 18 19 20 21 22 23 24 25 115 DE= 1.82D-12 DEPred=-8.82D-12 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00273 0.00314 0.00516 0.00651 Eigenvalues --- 0.01123 0.01474 0.01554 0.01710 0.01798 Eigenvalues --- 0.01807 0.01850 0.01950 0.02072 0.02077 Eigenvalues --- 0.02105 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02314 Eigenvalues --- 0.02406 0.02435 0.02490 0.02507 0.02553 Eigenvalues --- 0.02569 0.03980 0.04847 0.05040 0.05508 Eigenvalues --- 0.05898 0.06340 0.06826 0.07091 0.07513 Eigenvalues --- 0.07739 0.08555 0.09322 0.11416 0.12753 Eigenvalues --- 0.15112 0.15606 0.15784 0.15925 0.15949 Eigenvalues --- 0.15997 0.16007 0.16010 0.16066 0.16088 Eigenvalues --- 0.16233 0.16263 0.18949 0.21495 0.22072 Eigenvalues --- 0.22716 0.23016 0.23238 0.23598 0.23790 Eigenvalues --- 0.23837 0.24161 0.24236 0.24692 0.25008 Eigenvalues --- 0.25131 0.25328 0.25856 0.26327 0.26656 Eigenvalues --- 0.27748 0.28854 0.32092 0.33967 0.34279 Eigenvalues --- 0.34474 0.34568 0.34988 0.35244 0.35357 Eigenvalues --- 0.35369 0.35384 0.35451 0.35558 0.35846 Eigenvalues --- 0.35918 0.36130 0.36345 0.36670 0.40063 Eigenvalues --- 0.40572 0.40992 0.41424 0.42124 0.42614 Eigenvalues --- 0.43303 0.43995 0.44775 0.45732 0.45866 Eigenvalues --- 0.46693 0.46827 0.47056 0.48051 0.48691 Eigenvalues --- 0.49942 0.50706 0.51783 0.52414 0.52632 Eigenvalues --- 0.53422 0.53991 0.54533 0.55833 0.57364 Eigenvalues --- 0.60105 0.67131 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.23168421D-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: 0.39647 0.60353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003363 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 -0.00000 -0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 -0.00000 0.00000 1.95703 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 -0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 -0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07192 -0.00000 -0.00000 0.00000 -0.00000 2.07191 A31 2.13923 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 -0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 -0.00000 0.00000 2.08993 A35 2.12866 -0.00000 -0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 0.00000 -0.00000 0.00000 -0.00000 2.14128 A39 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 0.00000 -0.00000 0.00000 -0.00000 2.08501 A42 2.15415 -0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 -0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 -0.00000 0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 0.00000 2.19032 A48 2.12353 -0.00000 -0.00000 0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 -0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 A55 2.12210 0.00000 0.00000 -0.00000 0.00000 2.12210 A56 2.07961 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.09923 0.00000 -0.00000 0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 -0.00000 0.00000 2.09499 A64 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 -0.00000 0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 -0.00000 0.00000 -0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D4 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-3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08077 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10056 -0.00000 -0.00001 -0.00000 -0.00001 0.10055 D46 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 -0.00001 -0.00000 -0.00001 -1.94695 D48 1.20174 -0.00000 -0.00001 -0.00000 -0.00001 1.20173 D49 2.23852 -0.00000 -0.00001 -0.00000 -0.00001 2.23851 D50 -0.89599 -0.00000 -0.00001 -0.00000 -0.00001 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 -0.00000 0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 -0.00000 0.00000 0.00000 0.07033 D59 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 -0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00001 0.08274 D72 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 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-0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.248144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357230 7.722665 2 9 0 -0.350047 7.417862 1.469965 3 9 0 2.952526 10.149520 4.814065 4 8 0 2.729982 5.925613 5.047768 5 1 0 1.785359 5.732432 4.980161 6 7 0 5.158024 6.088386 1.631718 7 7 0 4.905985 8.150185 2.525438 8 7 0 4.745917 7.199251 3.470937 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105429 9.146816 15.942428 11 6 0 5.151554 7.433778 1.444387 12 6 0 4.894513 5.980120 2.920731 13 6 0 4.414278 7.548988 4.828291 14 6 0 2.914477 7.317070 5.135127 15 6 0 2.014347 8.094513 4.123221 16 6 0 1.193765 7.391093 3.236250 17 6 0 0.433758 8.105511 2.322834 18 6 0 0.417043 9.501045 2.306718 19 6 0 1.256520 10.198843 3.160283 20 6 0 2.045254 9.486305 4.024100 21 6 0 2.562810 7.842213 6.470923 22 6 0 2.206206 7.121749 7.593397 23 6 0 1.769296 5.504717 9.340527 24 6 0 1.643067 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069893 6.427781 12.128670 27 6 0 0.715901 6.893175 13.384872 28 6 0 0.558401 8.268917 13.596047 29 6 0 0.758870 9.171523 12.542648 30 6 0 1.112109 8.695781 11.291336 31 6 0 0.192359 8.753057 14.890461 32 1 0 5.339376 7.900537 0.486724 33 1 0 4.803776 5.067516 3.491697 34 1 0 1.168457 6.308346 3.198757 35 1 0 -0.298948 9.996190 1.650162 36 1 0 2.576846 8.920259 6.596040 37 1 0 1.618850 4.621667 9.947168 38 1 0 1.191315 5.359520 11.987065 39 1 0 0.562193 6.197524 14.202295 40 1 0 0.636549 10.236023 12.709961 41 1 0 1.268569 9.385521 10.469691 42 1 0 4.668212 8.597173 4.970399 43 1 0 4.998989 6.932065 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060336 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799025 4.440958 4.571710 0.966541 0.000000 6 N 6.810321 5.668555 5.611093 4.194196 4.765883 7 N 6.490823 5.410748 3.612639 4.005728 4.648602 8 N 5.286660 5.479099 3.704637 2.858765 3.632384 9 N 2.601584 7.617488 4.740392 4.200518 4.263143 10 N 9.340413 14.577424 11.584341 11.709369 11.636339 11 C 7.241329 5.501684 4.854452 4.595968 5.169868 12 C 5.541085 5.628254 4.973925 3.035201 3.737571 13 C 4.252234 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525860 3.617732 2.362308 2.463949 2.523134 16 C 5.027750 2.346025 3.632033 2.790912 2.478379 17 C 6.311339 1.347070 4.090036 4.177303 3.810474 18 C 7.048746 2.372390 3.624359 5.064262 4.818924 19 C 6.719216 3.629337 2.369359 4.898386 4.851850 20 C 5.545519 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802964 2.867180 2.393047 2.697773 22 C 1.769256 6.642179 4.177210 2.860999 2.989368 23 C 1.680854 8.372424 6.592654 4.419034 4.366338 24 C 2.560235 8.511629 6.059291 4.890798 4.877585 25 C 3.989375 9.734756 7.067201 6.350158 6.313073 26 C 4.673061 10.798355 8.420160 7.290216 7.217797 27 C 6.051785 11.973995 9.437426 8.631339 8.551622 28 C 6.758063 12.189809 9.294714 9.125783 9.064915 29 C 6.313454 11.265404 8.093182 8.402050 8.370916 30 C 5.006614 10.011509 6.888798 7.019508 7.004687 31 C 8.181812 13.497654 10.540512 10.550478 10.482170 32 H 8.287283 5.793900 5.429628 5.613589 6.125576 33 H 4.976088 6.014434 5.567993 2.730990 3.430521 34 H 4.736635 2.554526 4.532852 2.450242 1.971203 35 H 8.040091 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141019 7.660587 5.190281 5.092415 38 H 4.382215 10.826909 8.803289 7.130344 7.041922 39 H 6.736181 12.823168 10.462831 9.411622 9.314516 40 H 7.149969 11.629829 8.228998 9.037218 9.019529 41 H 4.964070 9.353431 5.950254 6.595752 6.614157 42 H 4.915406 6.231110 2.319008 3.301507 4.064194 43 H 3.896820 6.723815 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551667 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668063 12.103918 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639427 12.053814 16 C 4.470673 3.855133 3.565062 5.563123 12.892534 17 C 5.183157 4.477037 4.553478 6.595665 13.669980 18 C 5.880372 4.692895 5.039129 6.838174 13.650312 19 C 5.869761 4.233039 4.611936 6.140158 12.897476 20 C 5.192175 3.494995 3.581925 5.041588 12.115578 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732213 5.833584 4.842604 1.341995 8.896677 23 C 8.440965 7.955046 6.795867 2.303915 7.769463 24 C 8.857027 8.010926 6.990614 1.335865 6.853910 25 C 10.280149 9.321201 8.355432 2.435642 5.383634 26 C 11.270049 10.483527 9.437407 3.713691 4.829004 27 C 12.590345 11.707442 10.706111 4.855403 3.506361 28 C 13.002170 11.894283 11.008966 5.056413 2.591694 29 C 12.161689 10.889729 10.103581 4.214284 3.508009 30 C 10.792412 9.567243 8.752303 2.829914 4.828922 31 C 14.406685 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574154 13.991486 34 H 4.291928 4.220764 3.696758 5.770602 13.117958 35 H 6.711916 5.591527 6.048864 7.762753 14.318790 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155530 8.850863 7.639637 3.340623 7.706701 38 H 11.113021 10.540824 9.409795 4.073034 5.627615 39 H 13.384804 12.610726 11.561533 5.818419 3.488854 40 H 12.663890 11.238475 10.557863 4.853388 3.490808 41 H 10.203369 8.824285 8.115066 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771948 11.978112 43 H 3.976958 3.229451 2.076829 4.559108 11.819201 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344731 3.973151 3.596002 2.563604 1.398168 17 C 4.845667 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424081 22 C 6.825156 5.510365 3.564256 2.565715 3.609044 23 C 8.803975 7.155891 5.615625 4.720324 5.829869 24 C 9.012550 7.591858 5.670032 4.785937 5.750579 25 C 10.377626 9.017450 6.990915 6.156747 7.027549 26 C 11.481545 9.980694 8.107869 7.287178 8.231476 27 C 12.749213 11.304544 9.344686 8.548200 9.429069 28 C 13.017578 11.747461 9.605187 8.834267 9.585647 29 C 12.061791 10.948510 8.689414 7.934545 8.580379 30 C 10.717843 9.578540 7.347816 6.561119 7.249650 31 C 14.392047 13.155754 10.978235 10.229298 10.940145 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495495 3.750804 3.837959 2.795647 2.181871 35 H 6.026299 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627317 7.870589 6.525835 5.665650 6.792307 38 H 11.451379 9.813115 8.150417 7.331463 8.366457 39 H 13.614506 12.086767 10.224332 9.433990 10.358332 40 H 12.455962 11.492258 9.143966 8.431332 8.956366 41 H 10.017134 9.040521 6.715187 5.953577 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669992 4.969572 4.268540 2.992966 22 C 4.481330 5.646963 6.067218 5.479317 4.284497 23 C 6.414971 7.602355 8.202054 7.777736 6.647826 24 C 6.527173 7.604950 7.972624 7.379534 6.293726 25 C 7.832813 8.820444 9.069050 8.415452 7.410138 26 C 8.945303 9.968644 10.312221 9.730761 8.717222 27 C 10.172061 11.131848 11.384893 10.759272 9.803854 28 C 10.416317 11.275086 11.357247 10.635655 9.762937 29 C 9.485152 10.280402 10.246935 9.451551 8.620878 30 C 8.160472 9.013468 9.047371 8.270072 7.369424 31 C 11.776180 12.586613 12.607956 11.866753 11.047564 32 H 5.000552 5.241985 5.486654 5.394426 5.087134 33 H 4.300748 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896468 2.686610 37 H 7.272334 8.465936 9.144897 8.791927 7.676540 38 H 8.983544 10.075302 10.557501 10.066548 9.009350 39 H 11.048875 12.032394 12.346622 11.765147 10.798667 40 H 9.907337 10.605311 10.431483 9.569854 8.831235 41 H 7.503733 8.288945 8.208080 7.354529 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755135 2.420685 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842523 10.005951 11.351719 33 H 4.647220 5.271735 6.603638 7.213386 8.658364 34 H 3.873505 4.588182 6.223196 6.566502 7.935164 35 H 6.005748 7.061179 9.142903 8.881044 9.915784 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202627 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192072 5.917892 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088104 5.900053 7.096277 43 H 2.770796 3.486511 5.206117 5.384993 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487290 13.738760 13.958789 12.959234 11.629353 33 H 9.507340 10.859036 11.417971 10.729578 9.360934 34 H 8.931255 10.212922 10.598096 9.781300 8.437586 35 H 11.153761 12.180396 12.100524 10.974757 9.830279 36 H 6.252467 7.325328 7.314264 6.223368 4.923581 37 H 2.884849 4.218160 5.267002 5.308226 4.319951 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300301 9.451334 9.560340 8.541181 7.253264 43 H 7.709348 8.960067 9.317238 8.507820 7.182321 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836674 4.164461 0.000000 34 H 11.984378 5.223674 3.852404 0.000000 35 H 13.307602 6.126667 7.329452 4.260472 0.000000 36 H 8.631984 6.781972 5.425845 4.510786 5.821471 37 H 6.598440 10.681447 7.212187 6.970566 10.069943 38 H 4.576431 12.486834 9.236147 8.839409 11.426773 39 H 2.672284 14.623222 11.575183 11.020784 13.142582 40 H 2.674148 13.303331 11.360266 10.304008 11.101884 41 H 4.593631 10.882843 8.935058 7.895917 8.978537 42 H 10.884171 4.586840 3.829284 4.541556 6.136277 43 H 10.692092 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326297 4.658965 2.450569 0.000000 40 H 6.547978 6.333951 4.960909 4.306049 0.000000 41 H 4.115001 4.805208 4.303146 4.959296 2.478228 42 H 2.668502 7.061974 8.473771 10.384874 8.879243 43 H 3.314899 6.033927 7.672039 9.782409 9.039685 41 42 43 41 H 0.000000 42 H 6.513162 0.000000 43 H 6.669740 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585085 0.0553871 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 2805.6469565546 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000047 -0.000027 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1901 1813. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2482 1735. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 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 0.000000185 0.000000067 0.000000183 2 9 -0.000001531 -0.000000430 0.000000720 3 9 -0.000000556 -0.000000206 -0.000000452 4 8 -0.000000564 -0.000000178 -0.000000013 5 1 -0.000000564 -0.000000157 0.000000269 6 7 -0.000001508 -0.000000539 -0.000000686 7 7 -0.000001222 -0.000000415 -0.000000833 8 7 -0.000000969 -0.000000368 -0.000000689 9 7 0.000000518 0.000000153 0.000000076 10 7 0.000002564 0.000000835 0.000000515 11 6 -0.000001537 -0.000000516 -0.000000820 12 6 -0.000001153 -0.000000410 -0.000000644 13 6 -0.000000585 -0.000000217 -0.000000614 14 6 -0.000000515 -0.000000184 -0.000000170 15 6 -0.000000776 -0.000000213 -0.000000019 16 6 -0.000001033 -0.000000298 0.000000290 17 6 -0.000001283 -0.000000371 0.000000440 18 6 -0.000001269 -0.000000388 0.000000314 19 6 -0.000000988 -0.000000288 0.000000043 20 6 -0.000000756 -0.000000263 -0.000000122 21 6 -0.000000118 -0.000000050 -0.000000112 22 6 0.000000192 0.000000075 0.000000002 23 6 0.000000641 0.000000227 0.000000299 24 6 0.000000777 0.000000264 0.000000206 25 6 0.000001164 0.000000366 0.000000275 26 6 0.000001451 0.000000482 0.000000405 27 6 0.000001812 0.000000599 0.000000470 28 6 0.000001888 0.000000629 0.000000395 29 6 0.000001600 0.000000512 0.000000267 30 6 0.000001240 0.000000405 0.000000208 31 6 0.000002271 0.000000720 0.000000414 32 1 -0.000001796 -0.000000619 -0.000000921 33 1 -0.000001006 -0.000000338 -0.000000525 34 1 -0.000001064 -0.000000309 0.000000392 35 1 -0.000001430 -0.000000411 0.000000475 36 1 -0.000000064 -0.000000041 -0.000000235 37 1 0.000000799 0.000000276 0.000000410 38 1 0.000001388 0.000000465 0.000000471 39 1 0.000002027 0.000000667 0.000000572 40 1 0.000001674 0.000000528 0.000000193 41 1 0.000001028 0.000000329 0.000000091 42 1 -0.000000526 -0.000000216 -0.000000793 43 1 -0.000000405 -0.000000172 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 116 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 17 18 19 20 21 22 23 24 25 116 DE= -6.82D-12 DEPred=-1.25D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00259 0.00335 0.00520 0.00655 Eigenvalues --- 0.01128 0.01487 0.01557 0.01710 0.01799 Eigenvalues --- 0.01819 0.01851 0.01955 0.02072 0.02078 Eigenvalues --- 0.02105 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02313 Eigenvalues --- 0.02406 0.02436 0.02494 0.02506 0.02552 Eigenvalues --- 0.02567 0.04003 0.04837 0.05036 0.05508 Eigenvalues --- 0.05954 0.06336 0.06829 0.07082 0.07511 Eigenvalues --- 0.07757 0.08555 0.09351 0.11456 0.12746 Eigenvalues --- 0.15071 0.15643 0.15802 0.15932 0.15958 Eigenvalues --- 0.15997 0.16007 0.16010 0.16066 0.16089 Eigenvalues --- 0.16237 0.16307 0.19023 0.21532 0.22072 Eigenvalues --- 0.22725 0.23013 0.23228 0.23608 0.23828 Eigenvalues --- 0.23837 0.24161 0.24258 0.24719 0.25011 Eigenvalues --- 0.25140 0.25328 0.25857 0.26346 0.26657 Eigenvalues --- 0.27745 0.28856 0.32093 0.33980 0.34310 Eigenvalues --- 0.34509 0.34605 0.34988 0.35249 0.35357 Eigenvalues --- 0.35368 0.35384 0.35451 0.35560 0.35854 Eigenvalues --- 0.35919 0.36146 0.36468 0.36722 0.40059 Eigenvalues --- 0.40615 0.40986 0.41403 0.42124 0.42615 Eigenvalues --- 0.43315 0.44047 0.44792 0.45734 0.45919 Eigenvalues --- 0.46691 0.46829 0.47061 0.48049 0.48718 Eigenvalues --- 0.49948 0.50690 0.51788 0.52417 0.52667 Eigenvalues --- 0.53447 0.54042 0.54528 0.55837 0.57363 Eigenvalues --- 0.60122 0.67158 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.74857967D-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: 0.67128 0.32872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001114 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63754 0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 -0.00000 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A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 0.00000 -0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 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0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 -0.00000 -0.00000 2.00507 D42 -1.08076 0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94695 0.00000 0.00000 0.00000 0.00000 -1.94695 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00000 0.00000 0.00000 2.23852 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 -0.00000 0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 -0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 -0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.374169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357231 7.722663 2 9 0 -0.350040 7.417870 1.469955 3 9 0 2.952526 10.149521 4.814066 4 8 0 2.729974 5.925614 5.047767 5 1 0 1.785351 5.732435 4.980159 6 7 0 5.158024 6.088381 1.631722 7 7 0 4.905988 8.150181 2.525441 8 7 0 4.745915 7.199247 3.470940 9 7 0 1.882797 7.727776 8.746260 10 7 0 -0.105422 9.146813 15.942432 11 6 0 5.151557 7.433773 1.444392 12 6 0 4.894510 5.980116 2.920735 13 6 0 4.414274 7.548985 4.828294 14 6 0 2.914473 7.317071 5.135127 15 6 0 2.014346 8.094516 4.123219 16 6 0 1.193766 7.391097 3.236244 17 6 0 0.433763 8.105516 2.322827 18 6 0 0.417050 9.501051 2.306711 19 6 0 1.256527 10.198847 3.160279 20 6 0 2.045256 9.486308 4.024098 21 6 0 2.562805 7.842214 6.470922 22 6 0 2.206201 7.121750 7.593397 23 6 0 1.769292 5.504718 9.340527 24 6 0 1.643065 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069912 6.427782 12.128675 27 6 0 0.715922 6.893175 13.384878 28 6 0 0.558404 8.268916 13.596050 29 6 0 0.758854 9.171520 12.542646 30 6 0 1.112092 8.695779 11.291334 31 6 0 0.192364 8.753055 14.890464 32 1 0 5.339383 7.900532 0.486729 33 1 0 4.803769 5.067512 3.491701 34 1 0 1.168456 6.308350 3.198751 35 1 0 -0.298937 9.996197 1.650153 36 1 0 2.576841 8.920260 6.596040 37 1 0 1.618845 4.621668 9.947168 38 1 0 1.191349 5.359522 11.987073 39 1 0 0.562229 6.197525 14.202305 40 1 0 0.636520 10.236019 12.709957 41 1 0 1.268537 9.385518 10.469685 42 1 0 4.668210 8.597170 4.970402 43 1 0 4.998982 6.932062 5.514904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060342 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440960 4.571710 0.966541 0.000000 6 N 6.810319 5.668552 5.611095 4.194196 4.765884 7 N 6.490821 5.410745 3.612641 4.005728 4.648603 8 N 5.286657 5.479097 3.704639 2.858765 3.632385 9 N 2.601584 7.617494 4.740392 4.200517 4.263144 10 N 9.340413 14.577437 11.584342 11.709369 11.636340 11 C 7.241326 5.501680 4.854455 4.595968 5.169869 12 C 5.541082 5.628251 4.973926 3.035201 3.737571 13 C 4.252231 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362308 2.463949 2.523135 16 C 5.027754 2.346025 3.632033 2.790912 2.478381 17 C 6.311344 1.347070 4.090036 4.177303 3.810475 18 C 7.048750 2.372390 3.624359 5.064262 4.818925 19 C 6.719219 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802966 2.867180 2.393047 2.697772 22 C 1.769257 6.642184 4.177209 2.860998 2.989368 23 C 1.680854 8.372433 6.592654 4.419033 4.366339 24 C 2.560235 8.511638 6.059290 4.890798 4.877586 25 C 3.989375 9.734766 7.067201 6.350157 6.313074 26 C 4.673061 10.798373 8.420159 7.290216 7.217800 27 C 6.051785 11.974013 9.437425 8.631339 8.551625 28 C 6.758063 12.189821 9.294715 9.125783 9.064916 29 C 6.313454 11.265408 8.093184 8.402049 8.370914 30 C 5.006614 10.011512 6.888799 7.019508 7.004685 31 C 8.181812 13.497666 10.540513 10.550478 10.482170 32 H 8.287281 5.793896 5.429630 5.613589 6.125578 33 H 4.976084 6.014431 5.567994 2.730989 3.430521 34 H 4.736639 2.554526 4.532851 2.450241 1.971205 35 H 8.040096 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197192 3.374686 3.660567 37 H 2.414109 9.141028 7.660587 5.190281 5.092416 38 H 4.382214 10.826932 8.803287 7.130344 7.041928 39 H 6.736181 12.823190 10.462830 9.411621 9.314521 40 H 7.149969 11.629829 8.229001 9.037218 9.019526 41 H 4.964070 9.353426 5.950256 6.595752 6.614152 42 H 4.915403 6.231108 2.319009 3.301507 4.064194 43 H 3.896816 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025428 0.000000 10 N 15.551665 14.356989 13.522817 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786860 14.303561 13 C 3.592297 2.430298 1.440386 4.668061 12.103915 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639430 12.053818 16 C 4.470671 3.855131 3.565060 5.563127 12.892541 17 C 5.183155 4.477035 4.553476 6.595671 13.669991 18 C 5.880370 4.692894 5.039127 6.838180 13.650323 19 C 5.869761 4.233039 4.611935 6.140162 12.897485 20 C 5.192176 3.494995 3.581926 5.041591 12.115583 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842603 1.341995 8.896677 23 C 8.440962 7.955044 6.795864 2.303915 7.769463 24 C 8.857024 8.010924 6.990611 1.335865 6.853910 25 C 10.280146 9.321199 8.355430 2.435643 5.383633 26 C 11.270043 10.483522 9.437401 3.713691 4.829004 27 C 12.590339 11.707437 10.706105 4.855403 3.506361 28 C 13.002167 11.894282 11.008963 5.056413 2.591694 29 C 12.161690 10.889731 10.103582 4.214284 3.508009 30 C 10.792413 9.567246 8.752305 2.829915 4.828921 31 C 14.406683 13.246716 12.391718 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574152 13.991481 34 H 4.291924 4.220762 3.696755 5.770607 13.117966 35 H 6.711914 5.591525 6.048862 7.762760 14.318804 36 H 6.271084 4.752654 4.175286 2.554831 9.726299 37 H 9.155527 8.850860 7.639634 3.340623 7.706700 38 H 11.113012 10.540815 9.409784 4.073033 5.627615 39 H 13.384797 12.610719 11.561525 5.818419 3.488854 40 H 12.663893 11.238480 10.557866 4.853389 3.490808 41 H 10.203373 8.824291 8.115071 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978109 43 H 3.976958 3.229451 2.076829 4.559104 11.819196 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344728 3.973149 3.596001 2.563604 1.398168 17 C 4.845665 4.977256 4.736196 3.832048 2.395783 18 C 5.237632 5.729018 5.113388 4.359681 2.798106 19 C 5.075546 5.575840 4.446956 3.866968 2.435109 20 C 4.529558 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825155 5.510363 3.564255 2.565715 3.609047 23 C 8.803972 7.155887 5.615621 4.720323 5.829872 24 C 9.012548 7.591855 5.670029 4.785937 5.750582 25 C 10.377624 9.017447 6.990912 6.156747 7.027553 26 C 11.481540 9.980687 8.107862 7.287178 8.231482 27 C 12.749209 11.304537 9.344679 8.548199 9.429075 28 C 13.017577 11.747457 9.605184 8.834267 9.585651 29 C 12.061793 10.948510 8.689416 7.934546 8.580382 30 C 10.717845 9.578540 7.347818 6.561120 7.249652 31 C 14.392045 13.155751 10.978232 10.229298 10.940149 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495492 3.750800 3.837957 2.795647 2.181871 35 H 6.026296 6.686941 6.189006 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627315 7.870585 6.525831 5.665650 6.792310 38 H 11.451371 9.813104 8.150406 7.331461 8.366464 39 H 13.614499 12.086758 10.224322 9.433989 10.358339 40 H 12.455967 11.492260 9.143970 8.431333 8.956367 41 H 10.017140 9.040525 6.715193 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541316 4.669994 4.969573 4.268542 2.992967 22 C 4.481334 5.646967 6.067222 5.479320 4.284499 23 C 6.414977 7.602362 8.202061 7.777741 6.647829 24 C 6.527178 7.604957 7.972631 7.379539 6.293729 25 C 7.832819 8.820452 9.069058 8.415458 7.410141 26 C 8.945314 9.968658 10.312235 9.730771 8.717227 27 C 10.172071 11.131863 11.384908 10.759282 9.803860 28 C 10.416325 11.275096 11.357258 10.635663 9.762941 29 C 9.485155 10.280406 10.246940 9.451555 8.620880 30 C 8.160474 9.013471 9.047375 8.270074 7.369426 31 C 11.776187 12.586623 12.607967 11.866761 11.047569 32 H 5.000549 5.241982 5.486652 5.394426 5.087135 33 H 4.300746 5.449099 6.348524 6.246868 5.236277 34 H 1.083692 2.129983 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837391 3.896469 2.686611 37 H 7.272340 8.465943 9.144904 8.791932 7.676542 38 H 8.983558 10.075320 10.557519 10.066559 9.009355 39 H 11.048888 12.032412 12.346639 11.765159 10.798674 40 H 9.907338 10.605311 10.431484 9.569856 8.831237 41 H 7.503731 8.288942 8.208077 7.354528 6.493000 42 H 4.066162 5.018158 5.097510 4.181088 2.926763 43 H 4.458999 5.692765 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842521 10.005950 11.351718 33 H 4.647220 5.271732 6.603633 7.213382 8.658359 34 H 3.873506 4.588185 6.223201 6.566507 7.935170 35 H 6.005750 7.061184 9.142911 8.881052 9.915794 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888245 6.088101 5.900050 7.096273 43 H 2.770796 3.486508 5.206112 5.384988 6.700201 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487285 13.738756 13.958788 12.959236 11.629355 33 H 9.507331 10.859028 11.417967 10.729577 9.360934 34 H 8.931266 10.212932 10.598103 9.781303 8.437588 35 H 11.153778 12.180413 12.100537 10.974763 9.830283 36 H 6.252467 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267000 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300293 9.451327 9.560337 8.541184 7.253267 43 H 7.709336 8.960056 9.317232 8.507821 7.182322 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836670 4.164461 0.000000 34 H 11.984385 5.223671 3.852401 0.000000 35 H 13.307616 6.126665 7.329450 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821473 37 H 6.598439 10.681444 7.212182 6.970572 10.069951 38 H 4.576431 12.486826 9.236135 8.839423 11.426794 39 H 2.672284 14.623216 11.575173 11.020798 13.142604 40 H 2.674148 13.303335 11.360267 10.304008 11.101886 41 H 4.593631 10.882849 8.935061 7.895914 8.978533 42 H 10.884169 4.586840 3.829284 4.541554 6.136276 43 H 10.692087 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210972 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547981 6.333949 4.960909 4.306049 0.000000 41 H 4.115004 4.805207 4.303146 4.959296 2.478228 42 H 2.668503 7.061971 8.473759 10.384864 8.879249 43 H 3.314899 6.033921 7.672022 9.782395 9.039690 41 42 43 41 H 0.000000 42 H 6.513170 0.000000 43 H 6.669747 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6468833781 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 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 0.000000176 0.000000085 0.000000225 2 9 -0.000001536 -0.000000433 0.000000716 3 9 -0.000000520 -0.000000177 -0.000000429 4 8 -0.000000557 -0.000000161 -0.000000011 5 1 -0.000000581 -0.000000173 0.000000266 6 7 -0.000001507 -0.000000508 -0.000000745 7 7 -0.000001226 -0.000000475 -0.000000787 8 7 -0.000000974 -0.000000329 -0.000000690 9 7 0.000000528 0.000000158 0.000000034 10 7 0.000002560 0.000000837 0.000000514 11 6 -0.000001533 -0.000000545 -0.000000837 12 6 -0.000001152 -0.000000360 -0.000000598 13 6 -0.000000576 -0.000000233 -0.000000645 14 6 -0.000000501 -0.000000131 -0.000000183 15 6 -0.000000767 -0.000000309 0.000000009 16 6 -0.000001021 -0.000000286 0.000000303 17 6 -0.000001274 -0.000000392 0.000000447 18 6 -0.000001292 -0.000000434 0.000000289 19 6 -0.000001015 -0.000000128 0.000000012 20 6 -0.000000759 -0.000000341 -0.000000112 21 6 -0.000000129 -0.000000054 -0.000000114 22 6 0.000000183 0.000000061 0.000000038 23 6 0.000000653 0.000000202 0.000000250 24 6 0.000000778 0.000000261 0.000000178 25 6 0.000001166 0.000000389 0.000000271 26 6 0.000001431 0.000000461 0.000000451 27 6 0.000001785 0.000000674 0.000000488 28 6 0.000001876 0.000000620 0.000000444 29 6 0.000001605 0.000000470 0.000000319 30 6 0.000001250 0.000000438 0.000000209 31 6 0.000002301 0.000000685 0.000000320 32 1 -0.000001798 -0.000000621 -0.000000920 33 1 -0.000001005 -0.000000358 -0.000000519 34 1 -0.000001067 -0.000000295 0.000000390 35 1 -0.000001432 -0.000000406 0.000000483 36 1 -0.000000062 -0.000000050 -0.000000234 37 1 0.000000800 0.000000280 0.000000414 38 1 0.000001377 0.000000451 0.000000458 39 1 0.000002017 0.000000669 0.000000547 40 1 0.000001690 0.000000528 0.000000187 41 1 0.000001043 0.000000325 0.000000093 42 1 -0.000000526 -0.000000226 -0.000000791 43 1 -0.000000406 -0.000000171 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000021 Search for a local minimum. Step number 117 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 18 19 20 21 22 23 24 25 117 DE= 6.82D-12 DEPred=-2.37D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00277 0.00318 0.00516 0.00653 Eigenvalues --- 0.01124 0.01478 0.01554 0.01709 0.01798 Eigenvalues --- 0.01806 0.01850 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02316 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02552 Eigenvalues --- 0.02569 0.03978 0.04848 0.05039 0.05510 Eigenvalues --- 0.05911 0.06338 0.06827 0.07087 0.07518 Eigenvalues --- 0.07753 0.08555 0.09332 0.11460 0.12753 Eigenvalues --- 0.15094 0.15615 0.15790 0.15926 0.15952 Eigenvalues --- 0.15997 0.16007 0.16011 0.16064 0.16089 Eigenvalues --- 0.16233 0.16271 0.18949 0.21489 0.22072 Eigenvalues --- 0.22719 0.23016 0.23237 0.23594 0.23801 Eigenvalues --- 0.23836 0.24162 0.24240 0.24696 0.25009 Eigenvalues --- 0.25131 0.25329 0.25857 0.26343 0.26659 Eigenvalues --- 0.27743 0.28858 0.32102 0.33983 0.34283 Eigenvalues --- 0.34501 0.34569 0.34988 0.35245 0.35357 Eigenvalues --- 0.35368 0.35384 0.35452 0.35558 0.35848 Eigenvalues --- 0.35918 0.36143 0.36365 0.36683 0.40057 Eigenvalues --- 0.40548 0.40986 0.41418 0.42127 0.42617 Eigenvalues --- 0.43294 0.43982 0.44778 0.45732 0.45910 Eigenvalues --- 0.46693 0.46828 0.47056 0.48045 0.48722 Eigenvalues --- 0.49961 0.50688 0.51783 0.52413 0.52634 Eigenvalues --- 0.53436 0.54021 0.54536 0.55844 0.57365 Eigenvalues --- 0.60103 0.67163 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.86973810D-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= 8.09658454D-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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 -0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 -0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 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0.10055 -0.00000 0.00000 -0.00001 -0.00001 0.10054 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00001 -0.00001 -1.94696 D48 1.20173 -0.00000 0.00000 -0.00001 -0.00001 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00001 -0.00001 -0.89600 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09280 -0.00000 0.00000 -0.00005 -0.00005 -3.09286 D80 0.04960 -0.00000 0.00000 -0.00005 -0.00005 0.04955 D81 0.05907 -0.00000 0.00000 -0.00006 -0.00006 0.05901 D82 -3.08171 -0.00000 0.00000 -0.00005 -0.00005 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.821346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357229 7.722668 2 9 0 -0.350058 7.417842 1.469983 3 9 0 2.952521 10.149518 4.814062 4 8 0 2.729998 5.925611 5.047771 5 1 0 1.785376 5.732425 4.980164 6 7 0 5.158023 6.088401 1.631708 7 7 0 4.905981 8.150197 2.525433 8 7 0 4.745919 7.199260 3.470931 9 7 0 1.882808 7.727774 8.746260 10 7 0 -0.105442 9.146822 15.942421 11 6 0 5.151548 7.433793 1.444380 12 6 0 4.894516 5.980131 2.920722 13 6 0 4.414284 7.548994 4.828287 14 6 0 2.914486 7.317069 5.135128 15 6 0 2.014347 8.094507 4.123226 16 6 0 1.193764 7.391082 3.236260 17 6 0 0.433749 8.105495 2.322847 18 6 0 0.417028 9.501029 2.306729 19 6 0 1.256507 10.198832 3.160288 20 6 0 2.045248 9.486299 4.024102 21 6 0 2.562820 7.842211 6.470925 22 6 0 2.206217 7.121747 7.593399 23 6 0 1.769307 5.504716 9.340530 24 6 0 1.643073 6.851369 9.725535 25 6 0 1.270662 7.321038 11.068371 26 6 0 1.069848 6.427779 12.128659 27 6 0 0.715853 6.893175 13.384860 28 6 0 0.558395 8.268921 13.596043 29 6 0 0.758909 9.171528 12.542654 30 6 0 1.112152 8.695784 11.291344 31 6 0 0.192349 8.753062 14.890455 32 1 0 5.339366 7.900555 0.486717 33 1 0 4.803784 5.067526 3.491686 34 1 0 1.168459 6.308334 3.198769 35 1 0 -0.298968 9.996170 1.650176 36 1 0 2.576853 8.920258 6.596041 37 1 0 1.618865 4.621665 9.947171 38 1 0 1.191234 5.359515 11.987047 39 1 0 0.562108 6.197522 14.202274 40 1 0 0.636622 10.236030 12.709975 41 1 0 1.268647 9.385525 10.469707 42 1 0 4.668213 8.597181 4.970394 43 1 0 4.999001 6.932075 5.514893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060327 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236216 0.000000 5 H 2.799025 4.440955 4.571710 0.966541 0.000000 6 N 6.810328 5.668555 5.611087 4.194197 4.765881 7 N 6.490827 5.410755 3.612633 4.005731 4.648603 8 N 5.286666 5.479101 3.704633 2.858767 3.632383 9 N 2.601583 7.617477 4.740392 4.200517 4.263143 10 N 9.340414 14.577402 11.584339 11.709368 11.636338 11 C 7.241334 5.501689 4.854446 4.595970 5.169868 12 C 5.541092 5.628252 4.973919 3.035202 3.737568 13 C 4.252238 5.830468 2.983233 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525857 3.617732 2.362308 2.463950 2.523133 16 C 5.027744 2.346025 3.632033 2.790912 2.478377 17 C 6.311332 1.347070 4.090036 4.177303 3.810471 18 C 7.048739 2.372390 3.624359 5.064263 4.818922 19 C 6.719212 3.629337 2.369359 4.898386 4.851850 20 C 5.545517 4.066882 1.373696 3.767662 3.882416 21 C 2.805919 5.802961 2.867181 2.393046 2.697774 22 C 1.769256 6.642172 4.177210 2.860999 2.989368 23 C 1.680854 8.372411 6.592654 4.419034 4.366337 24 C 2.560235 8.511615 6.059291 4.890798 4.877584 25 C 3.989376 9.734740 7.067201 6.350158 6.313072 26 C 4.673062 10.798321 8.420162 7.290216 7.217789 27 C 6.051786 11.973960 9.437427 8.631339 8.551616 28 C 6.758064 12.189789 9.294713 9.125783 9.064914 29 C 6.313454 11.265401 8.093178 8.402050 8.370921 30 C 5.006615 10.011510 6.888794 7.019508 7.004693 31 C 8.181813 13.497633 10.540509 10.550478 10.482168 32 H 8.287288 5.793908 5.429621 5.613592 6.125577 33 H 4.976096 6.014429 5.567989 2.730988 3.430516 34 H 4.736629 2.554526 4.532852 2.450243 1.971200 35 H 8.040084 2.585122 4.539369 6.106369 5.797658 36 H 3.755796 6.091021 2.197193 3.374686 3.660570 37 H 2.414108 9.141005 7.660588 5.190280 5.092413 38 H 4.382216 10.826861 8.803293 7.130344 7.041908 39 H 6.736182 12.823123 10.462833 9.411621 9.314506 40 H 7.149969 11.629838 8.228992 9.037218 9.019538 41 H 4.964070 9.353450 5.950247 6.595752 6.614169 42 H 4.915410 6.231112 2.319006 3.301507 4.064194 43 H 3.896829 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001964 6.929410 6.025432 0.000000 10 N 15.551672 14.356991 13.522824 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516559 12 C 1.320120 2.205804 1.345766 6.786865 14.303571 13 C 3.592297 2.430298 1.440386 4.668067 12.103923 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484954 3.304178 2.947616 4.639423 12.053806 16 C 4.470672 3.855138 3.565063 5.563115 12.892521 17 C 5.183156 4.477041 4.553478 6.595656 13.669962 18 C 5.880367 4.692897 5.039127 6.838166 13.650294 19 C 5.869755 4.233038 4.611933 6.140152 12.897463 20 C 5.192170 3.494992 3.581922 5.041585 12.115570 21 C 5.764456 4.599149 3.765538 2.377533 9.926271 22 C 6.732216 5.833586 4.842607 1.341995 8.896676 23 C 8.440973 7.955051 6.795873 2.303915 7.769465 24 C 8.857032 8.010929 6.990619 1.335865 6.853910 25 C 10.280154 9.321204 8.355438 2.435642 5.383634 26 C 11.270064 10.483539 9.437423 3.713692 4.829003 27 C 12.590358 11.707452 10.706125 4.855403 3.506361 28 C 13.002175 11.894285 11.008971 5.056412 2.591694 29 C 12.161686 10.889722 10.103576 4.214283 3.508009 30 C 10.792409 9.567236 8.752298 2.829913 4.828921 31 C 14.406690 13.246719 12.391725 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574159 13.991495 34 H 4.291931 4.220772 3.696761 5.770595 13.117946 35 H 6.711911 5.591529 6.048863 7.762743 14.318768 36 H 6.271081 4.752650 4.175284 2.554831 9.726297 37 H 9.155538 8.850868 7.639643 3.340623 7.706705 38 H 11.113044 10.540844 9.409819 4.073036 5.627614 39 H 13.384823 12.610742 11.561552 5.818420 3.488854 40 H 12.663881 11.238462 10.557851 4.853387 3.490808 41 H 10.203358 8.824270 8.115051 2.468928 5.647627 42 H 4.204845 2.496831 2.051490 4.771951 11.978115 43 H 3.976959 3.229450 2.076829 4.559115 11.819212 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257532 1.548333 0.000000 15 C 4.177893 3.769877 2.560154 1.561604 0.000000 16 C 4.344734 3.973149 3.596003 2.563604 1.398168 17 C 4.845670 4.977255 4.736198 3.832049 2.395783 18 C 5.237633 5.729015 5.113389 4.359681 2.798106 19 C 5.075542 5.575836 4.446955 3.866969 2.435109 20 C 4.529553 4.650698 3.164205 2.587569 1.395659 21 C 5.668727 4.637681 2.492419 1.477767 2.424080 22 C 6.825158 5.510368 3.564259 2.565715 3.609041 23 C 8.803980 7.155898 5.615631 4.720324 5.829865 24 C 9.012554 7.591865 5.670038 4.785937 5.750574 25 C 10.377629 9.017457 6.990921 6.156747 7.027543 26 C 11.481557 9.980710 8.107886 7.287180 8.231465 27 C 12.749224 11.304559 9.344701 8.548201 9.429059 28 C 13.017581 11.747467 9.605193 8.834267 9.585640 29 C 12.061786 10.948508 8.689410 7.934543 8.580377 30 C 10.717838 9.578537 7.347810 6.561117 7.249649 31 C 14.392049 13.155761 10.978240 10.229297 10.940137 32 H 1.081786 3.132140 4.452932 5.275247 4.931284 33 H 3.148273 1.080315 2.845329 3.366124 4.164422 34 H 4.495502 3.750804 3.837961 2.795647 2.181871 35 H 6.026297 6.686938 6.189007 5.445068 3.883778 36 H 5.947962 5.246320 2.895077 2.195103 2.667038 37 H 9.627324 7.870597 6.525841 5.665650 6.792302 38 H 11.451399 9.813140 8.150443 7.331467 8.366444 39 H 13.614521 12.086788 10.224352 9.433992 10.358319 40 H 12.455951 11.492250 9.143954 8.431328 8.956367 41 H 10.017121 9.040510 6.715170 5.953573 6.519250 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104152 2.765291 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541312 4.669990 4.969570 4.268540 2.992966 22 C 4.481325 5.646957 6.067212 5.479314 4.284495 23 C 6.414962 7.602344 8.202044 7.777730 6.647823 24 C 6.527163 7.604938 7.972613 7.379526 6.293722 25 C 7.832802 8.820430 9.069036 8.415443 7.410132 26 C 8.945282 9.968616 10.312194 9.730743 8.717212 27 C 10.172040 11.131820 11.384866 10.759254 9.803844 28 C 10.416305 11.275070 11.357231 10.635644 9.762930 29 C 9.485150 10.280399 10.246932 9.451548 8.620875 30 C 8.160472 9.013469 9.047371 8.270071 7.369423 31 C 11.776167 12.586596 12.607938 11.866740 11.047557 32 H 5.000556 5.241989 5.486654 5.394423 5.087130 33 H 4.300744 5.449095 6.348519 6.246863 5.236271 34 H 1.083692 2.129982 3.399071 3.891685 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686611 37 H 7.272325 8.465925 9.144887 8.791921 7.676536 38 H 8.983515 10.075264 10.557466 10.066525 9.009338 39 H 11.048849 12.032358 12.346587 11.765124 10.798655 40 H 9.907342 10.605317 10.431489 9.569857 8.831235 41 H 7.503744 8.288960 8.208094 7.354538 6.493003 42 H 4.066165 5.018161 5.097512 4.181089 2.926763 43 H 4.459000 5.692767 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803936 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472022 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597223 7.805645 9.842528 10.005954 11.351722 33 H 4.647220 5.271738 6.603647 7.213394 8.658372 34 H 3.873503 4.588176 6.223186 6.566492 7.935153 35 H 6.005746 7.061173 9.142891 8.881031 9.915769 36 H 1.085373 2.089673 4.455365 3.866002 4.925989 37 H 4.831900 3.483623 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167452 39 H 8.153626 6.872737 5.057061 4.651580 3.403775 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888249 6.088109 5.900058 7.096281 43 H 2.770798 3.486517 5.206128 5.385004 6.700218 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487300 13.738769 13.958790 12.959227 11.629346 33 H 9.507358 10.859054 11.417981 10.729578 9.360933 34 H 8.931233 10.212901 10.598084 9.781298 8.437587 35 H 11.153729 12.180363 12.100505 10.974754 9.830279 36 H 6.252469 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218162 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874984 3.394885 2.145399 1.084122 42 H 8.300319 9.451350 9.560344 8.541174 7.253254 43 H 7.709375 8.960092 9.317249 8.507817 7.182315 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836683 4.164461 0.000000 34 H 11.984366 5.223682 3.852401 0.000000 35 H 13.307581 6.126667 7.329445 4.260471 0.000000 36 H 8.631982 6.781970 5.425844 4.510785 5.821470 37 H 6.598443 10.681452 7.212196 6.970556 10.069931 38 H 4.576430 12.486852 9.236175 8.839378 11.426731 39 H 2.672283 14.623236 11.575206 11.020757 13.142540 40 H 2.674148 13.303318 11.360260 10.304013 11.101892 41 H 4.593630 10.882830 8.935048 7.895929 8.978554 42 H 10.884175 4.586839 3.829284 4.541558 6.136278 43 H 10.692103 5.131896 2.758263 4.519572 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607706 2.210970 0.000000 39 H 8.326300 4.658966 2.450569 0.000000 40 H 6.547972 6.333955 4.960909 4.306049 0.000000 41 H 4.114993 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061979 8.473799 10.384896 8.879226 43 H 3.314899 6.033937 7.672080 9.782442 9.039672 41 42 43 41 H 0.000000 42 H 6.513139 0.000000 43 H 6.669718 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6471792168 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2710 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2988 859. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0070 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 0.000000194 0.000000066 0.000000130 2 9 -0.000001521 -0.000000413 0.000000719 3 9 -0.000000570 -0.000000240 -0.000000503 4 8 -0.000000491 -0.000000199 -0.000000054 5 1 -0.000000604 -0.000000141 0.000000279 6 7 -0.000001525 -0.000000531 -0.000000683 7 7 -0.000001206 -0.000000411 -0.000000866 8 7 -0.000000971 -0.000000390 -0.000000702 9 7 0.000000523 0.000000176 0.000000062 10 7 0.000002571 0.000000827 0.000000489 11 6 -0.000001547 -0.000000491 -0.000000811 12 6 -0.000001116 -0.000000427 -0.000000614 13 6 -0.000000628 -0.000000213 -0.000000597 14 6 -0.000000506 -0.000000174 -0.000000174 15 6 -0.000000737 -0.000000199 0.000000049 16 6 -0.000001076 -0.000000321 0.000000253 17 6 -0.000001295 -0.000000330 0.000000435 18 6 -0.000001202 -0.000000364 0.000000323 19 6 -0.000001002 -0.000000458 0.000000037 20 6 -0.000000786 -0.000000122 -0.000000085 21 6 -0.000000118 -0.000000043 -0.000000194 22 6 0.000000190 0.000000088 0.000000044 23 6 0.000000624 0.000000223 0.000000348 24 6 0.000000726 0.000000240 0.000000292 25 6 0.000001184 0.000000380 0.000000263 26 6 0.000001455 0.000000491 0.000000381 27 6 0.000001825 0.000000592 0.000000439 28 6 0.000001896 0.000000623 0.000000363 29 6 0.000001599 0.000000512 0.000000251 30 6 0.000001248 0.000000372 0.000000185 31 6 0.000002239 0.000000763 0.000000519 32 1 -0.000001792 -0.000000624 -0.000000929 33 1 -0.000001011 -0.000000348 -0.000000521 34 1 -0.000001071 -0.000000327 0.000000385 35 1 -0.000001451 -0.000000412 0.000000482 36 1 -0.000000061 -0.000000025 -0.000000223 37 1 0.000000798 0.000000265 0.000000434 38 1 0.000001408 0.000000449 0.000000452 39 1 0.000002029 0.000000658 0.000000591 40 1 0.000001665 0.000000541 0.000000200 41 1 0.000001023 0.000000332 0.000000082 42 1 -0.000000506 -0.000000200 -0.000000792 43 1 -0.000000403 -0.000000194 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000792 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 0.000000025 Search for a local minimum. Step number 118 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 19 20 21 22 23 24 25 118 DE= -3.00D-11 DEPred=-5.82D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00259 0.00340 0.00518 0.00658 Eigenvalues --- 0.01129 0.01487 0.01557 0.01710 0.01799 Eigenvalues --- 0.01817 0.01852 0.01956 0.02073 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02318 Eigenvalues --- 0.02406 0.02437 0.02493 0.02506 0.02552 Eigenvalues --- 0.02567 0.04004 0.04845 0.05034 0.05509 Eigenvalues --- 0.05968 0.06330 0.06829 0.07076 0.07521 Eigenvalues --- 0.07755 0.08555 0.09349 0.11424 0.12748 Eigenvalues --- 0.15074 0.15651 0.15797 0.15933 0.15961 Eigenvalues --- 0.15997 0.16007 0.16011 0.16064 0.16089 Eigenvalues --- 0.16236 0.16314 0.19036 0.21518 0.22072 Eigenvalues --- 0.22725 0.23016 0.23229 0.23607 0.23831 Eigenvalues --- 0.23839 0.24162 0.24263 0.24718 0.25015 Eigenvalues --- 0.25143 0.25331 0.25857 0.26333 0.26664 Eigenvalues --- 0.27740 0.28860 0.32098 0.33991 0.34313 Eigenvalues --- 0.34503 0.34607 0.34989 0.35248 0.35357 Eigenvalues --- 0.35368 0.35384 0.35452 0.35560 0.35857 Eigenvalues --- 0.35919 0.36151 0.36464 0.36739 0.40062 Eigenvalues --- 0.40598 0.40978 0.41438 0.42125 0.42617 Eigenvalues --- 0.43322 0.44073 0.44806 0.45738 0.45929 Eigenvalues --- 0.46691 0.46828 0.47062 0.48045 0.48726 Eigenvalues --- 0.49955 0.50703 0.51789 0.52414 0.52659 Eigenvalues --- 0.53454 0.54043 0.54524 0.55843 0.57366 Eigenvalues --- 0.60119 0.67174 1.26660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.11501468D-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: 0.39888 0.60112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 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 3.34341 0.00000 0.00000 -0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 -0.00000 0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R14 2.52442 0.00000 -0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92592 -0.00000 0.00000 -0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95100 0.00000 -0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 -0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 -0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 -0.00000 0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 -0.00000 -0.00000 0.00000 -0.00000 2.58830 R31 2.60904 0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 -0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 -0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 -0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 -0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 -0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A24 1.93410 0.00000 -0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 -0.00000 0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 -0.00000 0.00000 1.84590 A27 2.09313 0.00000 -0.00000 0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 -0.00000 0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 -0.00000 0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 -0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 -0.00000 0.00000 2.08501 A42 2.15415 -0.00000 -0.00000 0.00000 -0.00000 2.15415 A43 2.22803 0.00000 -0.00000 0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 -0.00000 0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 0.00000 2.12353 A49 1.95042 -0.00000 -0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 -0.00000 -0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 -0.00000 -0.00000 -0.00000 2.18778 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 -0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 -0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 -0.00000 0.00000 2.09923 A63 2.09499 -0.00000 -0.00000 0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 -0.00000 0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 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-3.12764 0.00000 -0.00000 0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 -0.00000 0.00000 -0.00000 2.00508 D42 -1.08076 -0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 -0.00000 0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 -0.00000 0.00000 -0.00000 1.01770 D45 0.10054 0.00000 0.00000 -0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00001 -0.00000 0.00000 -1.94695 D48 1.20173 0.00000 0.00000 -0.00000 0.00000 1.20173 D49 2.23851 0.00000 0.00001 -0.00000 0.00000 2.23851 D50 -0.89600 0.00000 0.00000 -0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 -0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 -0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 -0.00000 0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 -0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 -0.00000 0.00000 0.00000 0.05279 D56 -3.12599 -0.00000 -0.00000 0.00000 -0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 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-0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 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=-8.673344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357230 7.722665 2 9 0 -0.350050 7.417859 1.469969 3 9 0 2.952525 10.149520 4.814064 4 8 0 2.729985 5.925613 5.047768 5 1 0 1.785363 5.732431 4.980161 6 7 0 5.158025 6.088388 1.631716 7 7 0 4.905984 8.150187 2.525437 8 7 0 4.745918 7.199252 3.470936 9 7 0 1.882802 7.727775 8.746260 10 7 0 -0.105431 9.146816 15.942426 11 6 0 5.151553 7.433780 1.444386 12 6 0 4.894515 5.980121 2.920730 13 6 0 4.414279 7.548989 4.828290 14 6 0 2.914479 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123222 16 6 0 1.193765 7.391091 3.236252 17 6 0 0.433756 8.105508 2.322837 18 6 0 0.417040 9.501043 2.306721 19 6 0 1.256518 10.198842 3.160284 20 6 0 2.045253 9.486304 4.024100 21 6 0 2.562812 7.842213 6.470923 22 6 0 2.206208 7.121749 7.593398 23 6 0 1.769297 5.504717 9.340527 24 6 0 1.643068 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069885 6.427781 12.128668 27 6 0 0.715894 6.893175 13.384870 28 6 0 0.558400 8.268918 13.596046 29 6 0 0.758876 9.171523 12.542649 30 6 0 1.112116 8.695781 11.291337 31 6 0 0.192357 8.753058 14.890460 32 1 0 5.339374 7.900539 0.486723 33 1 0 4.803778 5.067518 3.491696 34 1 0 1.168457 6.308344 3.198760 35 1 0 -0.298952 9.996187 1.650166 36 1 0 2.576848 8.920259 6.596040 37 1 0 1.618852 4.621667 9.947168 38 1 0 1.191302 5.359519 11.987062 39 1 0 0.562180 6.197524 14.202292 40 1 0 0.636561 10.236024 12.709963 41 1 0 1.268581 9.385521 10.469694 42 1 0 4.668212 8.597174 4.970398 43 1 0 4.998991 6.932067 5.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060334 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951168 4.236216 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810322 5.668557 5.611092 4.194196 4.765882 7 N 6.490823 5.410749 3.612638 4.005728 4.648601 8 N 5.286661 5.479100 3.704636 2.858765 3.632384 9 N 2.601584 7.617485 4.740392 4.200518 4.263143 10 N 9.340413 14.577419 11.584341 11.709369 11.636339 11 C 7.241329 5.501685 4.854452 4.595968 5.169867 12 C 5.541087 5.628255 4.973924 3.035201 3.737570 13 C 4.252235 5.830467 2.983234 2.349546 3.199086 14 C 3.323540 4.909246 2.850842 1.406351 1.951922 15 C 4.525859 3.617732 2.362308 2.463949 2.523134 16 C 5.027748 2.346025 3.632033 2.790912 2.478379 17 C 6.311337 1.347070 4.090036 4.177303 3.810473 18 C 7.048744 2.372390 3.624359 5.064262 4.818923 19 C 6.719215 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802963 2.867181 2.393047 2.697773 22 C 1.769256 6.642177 4.177210 2.860999 2.989368 23 C 1.680854 8.372421 6.592654 4.419034 4.366338 24 C 2.560235 8.511626 6.059291 4.890798 4.877585 25 C 3.989375 9.734752 7.067201 6.350158 6.313073 26 C 4.673061 10.798349 8.420160 7.290216 7.217795 27 C 6.051785 11.973988 9.437426 8.631339 8.551621 28 C 6.758063 12.189805 9.294714 9.125783 9.064915 29 C 6.313454 11.265402 8.093182 8.402050 8.370917 30 C 5.006614 10.011508 6.888797 7.019508 7.004688 31 C 8.181812 13.497649 10.540511 10.550478 10.482169 32 H 8.287283 5.793901 5.429627 5.613589 6.125576 33 H 4.976090 6.014435 5.567993 2.730990 3.430521 34 H 4.736634 2.554526 4.532852 2.450242 1.971203 35 H 8.040089 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091022 2.197192 3.374686 3.660569 37 H 2.414109 9.141016 7.660587 5.190281 5.092414 38 H 4.382215 10.826900 8.803289 7.130344 7.041919 39 H 6.736181 12.823160 10.462831 9.411622 9.314515 40 H 7.149969 11.629829 8.228997 9.037218 9.019531 41 H 4.964070 9.353433 5.950253 6.595752 6.614159 42 H 4.915407 6.231110 2.319008 3.301507 4.064194 43 H 3.896822 6.723815 3.877008 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929408 6.025430 0.000000 10 N 15.551668 14.356990 13.522820 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005531 15.516557 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668064 12.103919 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304177 2.947617 4.639426 12.053812 16 C 4.470674 3.855134 3.565062 5.563121 12.892531 17 C 5.183158 4.477038 4.553479 6.595663 13.669976 18 C 5.880372 4.692896 5.039129 6.838172 13.650308 19 C 5.869761 4.233039 4.611936 6.140157 12.897474 20 C 5.192175 3.494994 3.581925 5.041587 12.115576 21 C 5.764456 4.599149 3.765537 2.377533 9.926272 22 C 6.732213 5.833584 4.842605 1.341995 8.896677 23 C 8.440966 7.955047 6.795868 2.303915 7.769463 24 C 8.857028 8.010927 6.990615 1.335865 6.853910 25 C 10.280150 9.321201 8.355433 2.435642 5.383633 26 C 11.270052 10.483529 9.437410 3.713691 4.829004 27 C 12.590347 11.707443 10.706114 4.855403 3.506361 28 C 13.002171 11.894284 11.008967 5.056413 2.591694 29 C 12.161689 10.889728 10.103580 4.214284 3.508009 30 C 10.792412 9.567242 8.752302 2.829914 4.828921 31 C 14.406686 13.246718 12.391721 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291929 4.220765 3.696759 5.770601 13.117956 35 H 6.711917 5.591528 6.048864 7.762750 14.318785 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155531 8.850864 7.639638 3.340623 7.706702 38 H 11.113024 10.540827 9.409798 4.073034 5.627614 39 H 13.384807 12.610729 11.561536 5.818419 3.488854 40 H 12.663889 11.238473 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771949 11.978113 43 H 3.976958 3.229451 2.076829 4.559109 11.819203 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561603 0.000000 16 C 4.344731 3.973152 3.596002 2.563604 1.398168 17 C 4.845668 4.977259 4.736198 3.832049 2.395783 18 C 5.237634 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866969 2.435109 20 C 4.529557 4.650703 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510365 3.564257 2.565715 3.609044 23 C 8.803976 7.155892 5.615626 4.720324 5.829868 24 C 9.012551 7.591859 5.670033 4.785937 5.750578 25 C 10.377626 9.017451 6.990916 6.156747 7.027548 26 C 11.481547 9.980697 8.107872 7.287179 8.231474 27 C 12.749215 11.304546 9.344688 8.548200 9.429067 28 C 13.017579 11.747462 9.605188 8.834267 9.585645 29 C 12.061791 10.948510 8.689414 7.934544 8.580379 30 C 10.717843 9.578539 7.347815 6.561119 7.249650 31 C 14.392047 13.155755 10.978236 10.229297 10.940143 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495496 3.750805 3.837960 2.795647 2.181871 35 H 6.026299 6.686943 6.189007 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525836 5.665650 6.792306 38 H 11.451382 9.813119 8.150421 7.331463 8.366454 39 H 13.614508 12.086770 10.224335 9.433990 10.358330 40 H 12.455961 11.492257 9.143964 8.431331 8.956366 41 H 10.017133 9.040519 6.715184 5.953576 6.519246 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669992 4.969571 4.268540 2.992966 22 C 4.481329 5.646962 6.067216 5.479316 4.284497 23 C 6.414969 7.602352 8.202052 7.777735 6.647825 24 C 6.527170 7.604947 7.972622 7.379532 6.293725 25 C 7.832810 8.820440 9.069047 8.415450 7.410136 26 C 8.945299 9.968638 10.312216 9.730757 8.717220 27 C 10.172057 11.131843 11.384888 10.759269 9.803852 28 C 10.416315 11.275083 11.357244 10.635653 9.762936 29 C 9.485151 10.280401 10.246934 9.451550 8.620877 30 C 8.160471 9.013467 9.047370 8.270071 7.369424 31 C 11.776177 12.586609 12.607952 11.866750 11.047563 32 H 5.000552 5.241986 5.486655 5.394426 5.087133 33 H 4.300749 5.449102 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272332 8.465933 9.144895 8.791926 7.676539 38 H 8.983539 10.075295 10.557495 10.066543 9.009347 39 H 11.048870 12.032387 12.346615 11.765143 10.798665 40 H 9.907337 10.605311 10.431483 9.569854 8.831235 41 H 7.503735 8.288947 8.208081 7.354530 6.493000 42 H 4.066163 5.018160 5.097511 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472025 5.549003 4.971921 3.755136 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842524 10.005952 11.351720 33 H 4.647221 5.271736 6.603639 7.213387 8.658365 34 H 3.873504 4.588181 6.223194 6.566500 7.935161 35 H 6.005748 7.061178 9.142900 8.881041 9.915781 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403775 40 H 6.954596 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693372 3.888248 6.088106 5.900055 7.096278 43 H 2.770797 3.486513 5.206120 5.384995 6.700209 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487291 13.738761 13.958789 12.959233 11.629352 33 H 9.507343 10.859039 11.417973 10.729578 9.360934 34 H 8.931251 10.212918 10.598094 9.781299 8.437586 35 H 11.153755 12.180389 12.100520 10.974755 9.830278 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300304 9.451337 9.560341 8.541181 7.253263 43 H 7.709352 8.960071 9.317240 8.507820 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836675 4.164461 0.000000 34 H 11.984375 5.223675 3.852405 0.000000 35 H 13.307597 6.126668 7.329452 4.260471 0.000000 36 H 8.631984 6.781972 5.425845 4.510785 5.821471 37 H 6.598440 10.681448 7.212189 6.970564 10.069940 38 H 4.576430 12.486836 9.236151 8.839403 11.426765 39 H 2.672283 14.623224 11.575186 11.020779 13.142574 40 H 2.674148 13.303329 11.360265 10.304008 11.101884 41 H 4.593631 10.882842 8.935056 7.895919 8.978538 42 H 10.884172 4.586840 3.829284 4.541556 6.136277 43 H 10.692094 5.131896 2.758261 4.519571 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658965 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.114999 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061976 8.473776 10.384878 8.879241 43 H 3.314898 6.033929 7.672046 9.782415 9.039683 41 42 43 41 H 0.000000 42 H 6.513159 0.000000 43 H 6.669736 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167488 0.0585085 0.0553871 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 2805.6469981334 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3261 364. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0070 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 0.000000196 0.000000063 0.000000157 2 9 -0.000001523 -0.000000419 0.000000731 3 9 -0.000000532 -0.000000197 -0.000000442 4 8 -0.000000542 -0.000000176 -0.000000012 5 1 -0.000000588 -0.000000162 0.000000268 6 7 -0.000001510 -0.000000498 -0.000000714 7 7 -0.000001218 -0.000000435 -0.000000820 8 7 -0.000000976 -0.000000335 -0.000000682 9 7 0.000000515 0.000000204 0.000000065 10 7 0.000002566 0.000000829 0.000000492 11 6 -0.000001538 -0.000000551 -0.000000825 12 6 -0.000001148 -0.000000405 -0.000000636 13 6 -0.000000590 -0.000000226 -0.000000641 14 6 -0.000000491 -0.000000163 -0.000000208 15 6 -0.000000792 -0.000000226 -0.000000019 16 6 -0.000001036 -0.000000308 0.000000291 17 6 -0.000001270 -0.000000342 0.000000438 18 6 -0.000001216 -0.000000297 0.000000366 19 6 -0.000001023 -0.000000489 0.000000008 20 6 -0.000000810 -0.000000182 -0.000000161 21 6 -0.000000107 -0.000000040 -0.000000173 22 6 0.000000174 0.000000037 0.000000053 23 6 0.000000641 0.000000211 0.000000315 24 6 0.000000777 0.000000232 0.000000237 25 6 0.000001157 0.000000393 0.000000275 26 6 0.000001437 0.000000467 0.000000413 27 6 0.000001802 0.000000583 0.000000464 28 6 0.000001890 0.000000608 0.000000391 29 6 0.000001619 0.000000525 0.000000243 30 6 0.000001259 0.000000404 0.000000190 31 6 0.000002253 0.000000747 0.000000486 32 1 -0.000001798 -0.000000622 -0.000000914 33 1 -0.000001008 -0.000000354 -0.000000515 34 1 -0.000001065 -0.000000305 0.000000392 35 1 -0.000001426 -0.000000424 0.000000488 36 1 -0.000000064 -0.000000016 -0.000000229 37 1 0.000000793 0.000000268 0.000000417 38 1 0.000001384 0.000000461 0.000000466 39 1 0.000002020 0.000000665 0.000000573 40 1 0.000001678 0.000000542 0.000000199 41 1 0.000001034 0.000000327 0.000000094 42 1 -0.000000526 -0.000000212 -0.000000788 43 1 -0.000000400 -0.000000180 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000014 Search for a local minimum. Step number 119 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 20 21 22 23 24 25 119 DE= 2.73D-12 DEPred=-8.67D-12 R=-3.15D-01 Trust test=-3.15D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00083 0.00276 0.00325 0.00517 0.00656 Eigenvalues --- 0.01128 0.01482 0.01555 0.01709 0.01799 Eigenvalues --- 0.01812 0.01850 0.01951 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02319 Eigenvalues --- 0.02406 0.02436 0.02491 0.02507 0.02552 Eigenvalues --- 0.02569 0.03984 0.04867 0.05038 0.05510 Eigenvalues --- 0.05927 0.06339 0.06828 0.07087 0.07532 Eigenvalues --- 0.07752 0.08555 0.09333 0.11418 0.12753 Eigenvalues --- 0.15091 0.15631 0.15790 0.15931 0.15955 Eigenvalues --- 0.15997 0.16007 0.16011 0.16064 0.16089 Eigenvalues --- 0.16234 0.16284 0.18989 0.21511 0.22073 Eigenvalues --- 0.22719 0.23018 0.23237 0.23602 0.23809 Eigenvalues --- 0.23837 0.24162 0.24243 0.24705 0.25012 Eigenvalues --- 0.25135 0.25336 0.25857 0.26334 0.26661 Eigenvalues --- 0.27744 0.28861 0.32102 0.33991 0.34297 Eigenvalues --- 0.34498 0.34579 0.34989 0.35246 0.35357 Eigenvalues --- 0.35368 0.35384 0.35452 0.35559 0.35851 Eigenvalues --- 0.35918 0.36151 0.36405 0.36695 0.40056 Eigenvalues --- 0.40571 0.40982 0.41441 0.42126 0.42618 Eigenvalues --- 0.43310 0.44047 0.44795 0.45737 0.45897 Eigenvalues --- 0.46693 0.46827 0.47059 0.48049 0.48702 Eigenvalues --- 0.49957 0.50711 0.51782 0.52406 0.52630 Eigenvalues --- 0.53447 0.54012 0.54532 0.55841 0.57367 Eigenvalues --- 0.60103 0.67183 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.59088243D-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= 8.34864922D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001146 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84590 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 -0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 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2.09499 A64 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31328 0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03725 0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08018 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-0.00000 0.10055 D46 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 0.00000 0.00000 -3.12599 D57 -3.03408 0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 -0.00000 0.00000 -0.00000 -0.00000 -0.05394 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11809 -0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09282 -0.00000 0.00000 -0.00002 -0.00002 -3.09284 D80 0.04958 -0.00000 0.00000 -0.00002 -0.00002 0.04956 D81 0.05905 -0.00000 0.00000 -0.00002 -0.00002 0.05903 D82 -3.08174 -0.00000 0.00000 -0.00002 -0.00002 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.488260D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357229 7.722667 2 9 0 -0.350054 7.417851 1.469976 3 9 0 2.952523 10.149519 4.814063 4 8 0 2.729992 5.925612 5.047769 5 1 0 1.785369 5.732428 4.980163 6 7 0 5.158024 6.088395 1.631712 7 7 0 4.905983 8.150192 2.525435 8 7 0 4.745919 7.199256 3.470933 9 7 0 1.882805 7.727774 8.746260 10 7 0 -0.105437 9.146819 15.942423 11 6 0 5.151551 7.433786 1.444383 12 6 0 4.894516 5.980126 2.920726 13 6 0 4.414281 7.548992 4.828289 14 6 0 2.914483 7.317070 5.135128 15 6 0 2.014347 8.094510 4.123224 16 6 0 1.193764 7.391086 3.236255 17 6 0 0.433753 8.105502 2.322842 18 6 0 0.417033 9.501036 2.306725 19 6 0 1.256512 10.198837 3.160286 20 6 0 2.045250 9.486302 4.024101 21 6 0 2.562816 7.842212 6.470924 22 6 0 2.206213 7.121748 7.593399 23 6 0 1.769302 5.504716 9.340529 24 6 0 1.643071 6.851369 9.725534 25 6 0 1.270661 7.321038 11.068371 26 6 0 1.069866 6.427780 12.128663 27 6 0 0.715872 6.893175 13.384865 28 6 0 0.558397 8.268919 13.596045 29 6 0 0.758893 9.171526 12.542651 30 6 0 1.112135 8.695783 11.291341 31 6 0 0.192353 8.753060 14.890458 32 1 0 5.339370 7.900547 0.486720 33 1 0 4.803782 5.067522 3.491691 34 1 0 1.168458 6.308339 3.198764 35 1 0 -0.298961 9.996178 1.650171 36 1 0 2.576850 8.920258 6.596041 37 1 0 1.618859 4.621666 9.947170 38 1 0 1.191266 5.359517 11.987054 39 1 0 0.562142 6.197523 14.202283 40 1 0 0.636593 10.236027 12.709969 41 1 0 1.268616 9.385523 10.469701 42 1 0 4.668212 8.597178 4.970396 43 1 0 4.998996 6.932071 5.514896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060331 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799025 4.440957 4.571710 0.966541 0.000000 6 N 6.810325 5.668556 5.611089 4.194197 4.765882 7 N 6.490825 5.410752 3.612635 4.005729 4.648602 8 N 5.286664 5.479101 3.704635 2.858766 3.632384 9 N 2.601584 7.617481 4.740393 4.200518 4.263143 10 N 9.340413 14.577411 11.584340 11.709369 11.636338 11 C 7.241332 5.501687 4.854449 4.595969 5.169868 12 C 5.541089 5.628254 4.973922 3.035202 3.737570 13 C 4.252236 5.830467 2.983234 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525858 3.617732 2.362308 2.463949 2.523134 16 C 5.027746 2.346025 3.632033 2.790912 2.478378 17 C 6.311335 1.347070 4.090036 4.177303 3.810473 18 C 7.048742 2.372390 3.624359 5.064262 4.818923 19 C 6.719214 3.629337 2.369359 4.898386 4.851850 20 C 5.545518 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802962 2.867181 2.393047 2.697773 22 C 1.769256 6.642175 4.177210 2.860999 2.989368 23 C 1.680854 8.372417 6.592655 4.419034 4.366337 24 C 2.560235 8.511621 6.059291 4.890799 4.877584 25 C 3.989376 9.734746 7.067201 6.350158 6.313072 26 C 4.673062 10.798335 8.420162 7.290216 7.217792 27 C 6.051786 11.973974 9.437427 8.631339 8.551618 28 C 6.758064 12.189797 9.294714 9.125784 9.064914 29 C 6.313454 11.265402 8.093180 8.402050 8.370918 30 C 5.006615 10.011510 6.888796 7.019508 7.004690 31 C 8.181813 13.497641 10.540511 10.550478 10.482169 32 H 8.287286 5.793904 5.429624 5.613590 6.125577 33 H 4.976093 6.014432 5.567991 2.730989 3.430519 34 H 4.736631 2.554526 4.532852 2.450242 1.971202 35 H 8.040086 2.585122 4.539369 6.106368 5.797659 36 H 3.755796 6.091021 2.197193 3.374686 3.660569 37 H 2.414109 9.141011 7.660588 5.190281 5.092413 38 H 4.382216 10.826881 8.803292 7.130345 7.041913 39 H 6.736182 12.823141 10.462833 9.411622 9.314510 40 H 7.149969 11.629834 8.228995 9.037218 9.019534 41 H 4.964070 9.353442 5.950250 6.595752 6.614164 42 H 4.915408 6.231112 2.319007 3.301507 4.064194 43 H 3.896825 6.723815 3.877008 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001963 6.929409 6.025431 0.000000 10 N 15.551670 14.356991 13.522822 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516558 12 C 1.320120 2.205804 1.345766 6.786864 14.303568 13 C 3.592297 2.430298 1.440386 4.668066 12.103921 14 C 4.337861 3.386837 2.477414 3.778004 11.369500 15 C 4.484956 3.304177 2.947617 4.639425 12.053809 16 C 4.470673 3.855136 3.565063 5.563118 12.892526 17 C 5.183157 4.477039 4.553479 6.595660 13.669970 18 C 5.880370 4.692897 5.039129 6.838169 13.650301 19 C 5.869758 4.233038 4.611934 6.140154 12.897468 20 C 5.192173 3.494993 3.581924 5.041586 12.115573 21 C 5.764456 4.599149 3.765538 2.377534 9.926272 22 C 6.732215 5.833585 4.842606 1.341995 8.896677 23 C 8.440970 7.955049 6.795871 2.303915 7.769464 24 C 8.857030 8.010928 6.990617 1.335865 6.853910 25 C 10.280152 9.321203 8.355436 2.435642 5.383634 26 C 11.270058 10.483535 9.437417 3.713692 4.829004 27 C 12.590353 11.707448 10.706120 4.855403 3.506361 28 C 13.002173 11.894285 11.008969 5.056412 2.591694 29 C 12.161687 10.889725 10.103578 4.214283 3.508009 30 C 10.792410 9.567239 8.752300 2.829913 4.828921 31 C 14.406688 13.246718 12.391723 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574157 13.991491 34 H 4.291930 4.220768 3.696760 5.770598 13.117951 35 H 6.711915 5.591528 6.048864 7.762747 14.318776 36 H 6.271082 4.752651 4.175285 2.554831 9.726297 37 H 9.155535 8.850866 7.639641 3.340623 7.706703 38 H 11.113035 10.540836 9.409809 4.073035 5.627614 39 H 13.384815 12.610735 11.561545 5.818419 3.488854 40 H 12.663885 11.238467 10.557856 4.853387 3.490808 41 H 10.203362 8.824276 8.115057 2.468929 5.647627 42 H 4.204845 2.496832 2.051490 4.771950 11.978114 43 H 3.976958 3.229450 2.076829 4.559112 11.819208 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257533 1.548333 0.000000 15 C 4.177893 3.769879 2.560154 1.561604 0.000000 16 C 4.344733 3.973151 3.596002 2.563604 1.398168 17 C 4.845669 4.977258 4.736198 3.832049 2.395783 18 C 5.237634 5.729018 5.113389 4.359682 2.798106 19 C 5.075544 5.575839 4.446956 3.866969 2.435109 20 C 4.529555 4.650700 3.164205 2.587569 1.395659 21 C 5.668728 4.637682 2.492419 1.477767 2.424081 22 C 6.825157 5.510367 3.564258 2.565715 3.609043 23 C 8.803978 7.155895 5.615629 4.720324 5.829867 24 C 9.012553 7.591862 5.670035 4.785938 5.750576 25 C 10.377628 9.017454 6.990918 6.156748 7.027546 26 C 11.481553 9.980704 8.107879 7.287180 8.231470 27 C 12.749220 11.304553 9.344695 8.548201 9.429063 28 C 13.017580 11.747465 9.605191 8.834267 9.585643 29 C 12.061788 10.948509 8.689411 7.934543 8.580378 30 C 10.717840 9.578538 7.347812 6.561118 7.249650 31 C 14.392048 13.155758 10.978238 10.229297 10.940140 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366125 4.164425 34 H 4.495499 3.750805 3.837960 2.795647 2.181871 35 H 6.026299 6.686941 6.189007 5.445068 3.883778 36 H 5.947963 5.246321 2.895078 2.195103 2.667038 37 H 9.627321 7.870594 6.525838 5.665650 6.792304 38 H 11.451391 9.813130 8.150433 7.331465 8.366449 39 H 13.614515 12.086780 10.224344 9.433991 10.358324 40 H 12.455956 11.492253 9.143959 8.431330 8.956366 41 H 10.017126 9.040514 6.715176 5.953574 6.519248 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541313 4.669991 4.969570 4.268540 2.992966 22 C 4.481327 5.646960 6.067214 5.479315 4.284496 23 C 6.414966 7.602349 8.202048 7.777732 6.647824 24 C 6.527167 7.604943 7.972618 7.379529 6.293723 25 C 7.832806 8.820435 9.069042 8.415446 7.410134 26 C 8.945291 9.968627 10.312205 9.730750 8.717216 27 C 10.172048 11.131832 11.384877 10.759261 9.803848 28 C 10.416310 11.275076 11.357237 10.635648 9.762933 29 C 9.485151 10.280400 10.246933 9.451549 8.620876 30 C 8.160472 9.013468 9.047371 8.270071 7.369423 31 C 11.776172 12.586603 12.607945 11.866745 11.047560 32 H 5.000554 5.241987 5.486655 5.394425 5.087132 33 H 4.300747 5.449099 6.348524 6.246866 5.236274 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942011 4.849425 4.837390 3.896468 2.686610 37 H 7.272329 8.465930 9.144891 8.791924 7.676538 38 H 8.983527 10.075279 10.557480 10.066534 9.009343 39 H 11.048859 12.032372 12.346601 11.765133 10.798660 40 H 9.907340 10.605315 10.431486 9.569855 8.831235 41 H 7.503740 8.288954 8.208088 7.354534 6.493002 42 H 4.066164 5.018161 5.097512 4.181089 2.926764 43 H 4.459000 5.692767 6.155186 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019928 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105828 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805644 9.842526 10.005953 11.351721 33 H 4.647221 5.271737 6.603643 7.213391 8.658369 34 H 3.873504 4.588179 6.223190 6.566496 7.935157 35 H 6.005747 7.061175 9.142896 8.881036 9.915774 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202630 4.841465 2.712804 2.746675 2.167451 39 H 8.153625 6.872737 5.057061 4.651580 3.403775 40 H 6.954594 6.192070 5.917893 4.623392 3.405004 41 H 4.477385 3.778476 4.072638 2.667571 2.149537 42 H 2.693372 3.888248 6.088108 5.900057 7.096280 43 H 2.770797 3.486515 5.206124 5.384999 6.700213 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401619 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487296 13.738765 13.958789 12.959230 11.629349 33 H 9.507351 10.859047 11.417977 10.729578 9.360933 34 H 8.931242 10.212909 10.598089 9.781299 8.437586 35 H 11.153742 12.180376 12.100512 10.974755 9.830279 36 H 6.252469 7.325328 7.314264 6.223366 4.923578 37 H 2.884850 4.218162 5.267004 5.308229 4.319953 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300312 9.451344 9.560342 8.541177 7.253258 43 H 7.709364 8.960082 9.317244 8.507818 7.182317 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836680 4.164461 0.000000 34 H 11.984371 5.223678 3.852403 0.000000 35 H 13.307589 6.126668 7.329450 4.260471 0.000000 36 H 8.631983 6.781971 5.425845 4.510785 5.821471 37 H 6.598442 10.681450 7.212193 6.970560 10.069936 38 H 4.576430 12.486845 9.236164 8.839391 11.426747 39 H 2.672284 14.623230 11.575197 11.020768 13.142556 40 H 2.674148 13.303323 11.360262 10.304011 11.101888 41 H 4.593631 10.882835 8.935052 7.895924 8.978547 42 H 10.884174 4.586840 3.829284 4.541558 6.136278 43 H 10.692098 5.131896 2.758262 4.519572 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607704 2.210970 0.000000 39 H 8.326299 4.658966 2.450569 0.000000 40 H 6.547974 6.333953 4.960909 4.306049 0.000000 41 H 4.114996 4.805211 4.303147 4.959296 2.478228 42 H 2.668501 7.061977 8.473788 10.384887 8.879233 43 H 3.314899 6.033933 7.672063 9.782429 9.039677 41 42 43 41 H 0.000000 42 H 6.513148 0.000000 43 H 6.669727 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167487 0.0585085 0.0553872 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 2805.6470495489 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000017 -0.000010 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1271 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 795. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2566 1759. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 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 0.000000189 0.000000068 0.000000164 2 9 -0.000001534 -0.000000431 0.000000715 3 9 -0.000000553 -0.000000220 -0.000000463 4 8 -0.000000543 -0.000000172 -0.000000026 5 1 -0.000000576 -0.000000153 0.000000272 6 7 -0.000001511 -0.000000533 -0.000000689 7 7 -0.000001221 -0.000000410 -0.000000838 8 7 -0.000000966 -0.000000375 -0.000000707 9 7 0.000000511 0.000000161 0.000000101 10 7 0.000002570 0.000000825 0.000000484 11 6 -0.000001538 -0.000000515 -0.000000818 12 6 -0.000001147 -0.000000418 -0.000000623 13 6 -0.000000595 -0.000000215 -0.000000606 14 6 -0.000000505 -0.000000209 -0.000000204 15 6 -0.000000756 -0.000000188 0.000000018 16 6 -0.000001051 -0.000000326 0.000000273 17 6 -0.000001281 -0.000000360 0.000000439 18 6 -0.000001227 -0.000000327 0.000000333 19 6 -0.000000982 -0.000000422 0.000000054 20 6 -0.000000796 -0.000000176 -0.000000141 21 6 -0.000000114 -0.000000036 -0.000000137 22 6 0.000000188 0.000000057 0.000000022 23 6 0.000000630 0.000000238 0.000000323 24 6 0.000000759 0.000000258 0.000000229 25 6 0.000001172 0.000000371 0.000000276 26 6 0.000001461 0.000000497 0.000000360 27 6 0.000001826 0.000000515 0.000000444 28 6 0.000001906 0.000000604 0.000000329 29 6 0.000001611 0.000000565 0.000000196 30 6 0.000001250 0.000000360 0.000000184 31 6 0.000002221 0.000000789 0.000000594 32 1 -0.000001796 -0.000000620 -0.000000924 33 1 -0.000001007 -0.000000338 -0.000000525 34 1 -0.000001067 -0.000000314 0.000000391 35 1 -0.000001443 -0.000000417 0.000000475 36 1 -0.000000064 -0.000000028 -0.000000231 37 1 0.000000800 0.000000277 0.000000413 38 1 0.000001397 0.000000467 0.000000472 39 1 0.000002027 0.000000666 0.000000596 40 1 0.000001663 0.000000543 0.000000209 41 1 0.000001020 0.000000330 0.000000097 42 1 -0.000000522 -0.000000211 -0.000000794 43 1 -0.000000406 -0.000000179 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000021 Search for a local minimum. Step number 120 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 21 22 23 24 25 120 Trust test= 0.00D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00075 0.00261 0.00342 0.00520 0.00659 Eigenvalues --- 0.01130 0.01487 0.01558 0.01710 0.01799 Eigenvalues --- 0.01819 0.01852 0.01954 0.02073 0.02077 Eigenvalues --- 0.02105 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02191 0.02212 0.02220 0.02320 Eigenvalues --- 0.02406 0.02437 0.02493 0.02506 0.02552 Eigenvalues --- 0.02566 0.03995 0.04873 0.05036 0.05509 Eigenvalues --- 0.05953 0.06337 0.06829 0.07077 0.07529 Eigenvalues --- 0.07757 0.08555 0.09346 0.11403 0.12750 Eigenvalues --- 0.15074 0.15656 0.15796 0.15932 0.15962 Eigenvalues --- 0.15997 0.16007 0.16011 0.16065 0.16089 Eigenvalues --- 0.16235 0.16310 0.19042 0.21517 0.22073 Eigenvalues --- 0.22721 0.23017 0.23230 0.23613 0.23830 Eigenvalues --- 0.23838 0.24161 0.24259 0.24724 0.25014 Eigenvalues --- 0.25142 0.25339 0.25858 0.26338 0.26659 Eigenvalues --- 0.27741 0.28863 0.32097 0.33992 0.34317 Eigenvalues --- 0.34497 0.34604 0.34989 0.35248 0.35357 Eigenvalues --- 0.35368 0.35385 0.35451 0.35560 0.35856 Eigenvalues --- 0.35919 0.36151 0.36480 0.36740 0.40055 Eigenvalues --- 0.40650 0.40993 0.41449 0.42126 0.42618 Eigenvalues --- 0.43329 0.44112 0.44812 0.45741 0.45901 Eigenvalues --- 0.46691 0.46826 0.47063 0.48047 0.48708 Eigenvalues --- 0.49956 0.50716 0.51785 0.52412 0.52654 Eigenvalues --- 0.53458 0.54020 0.54526 0.55839 0.57366 Eigenvalues --- 0.60114 0.67170 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.76782855D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.47957478D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005831 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 -0.00000 0.00000 0.00001 0.00001 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07191 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07058 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 -0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99483 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 -0.00000 -0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 -0.00000 0.00000 -0.00000 -0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04479 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 0.00000 0.00000 -0.00001 -0.00001 -0.92519 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17966 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01769 D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D47 -1.94695 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00001 0.00001 1.20174 D49 2.23851 0.00000 0.00000 0.00002 0.00002 2.23853 D50 -0.89599 0.00000 0.00000 0.00001 0.00001 -0.89598 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05098 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08273 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09284 0.00000 0.00000 0.00008 0.00008 -3.09276 D80 0.04956 0.00000 0.00000 0.00008 0.00008 0.04964 D81 0.05903 0.00000 0.00000 0.00009 0.00009 0.05911 D82 -3.08175 0.00000 0.00000 0.00008 0.00008 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.189735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200591 5.357233 7.722659 2 9 0 -0.350023 7.417891 1.469927 3 9 0 2.952527 10.149524 4.814070 4 8 0 2.729953 5.925618 5.047763 5 1 0 1.785329 5.732445 4.980154 6 7 0 5.158025 6.088364 1.631737 7 7 0 4.905995 8.150167 2.525450 8 7 0 4.745911 7.199236 3.470950 9 7 0 1.882787 7.727778 8.746259 10 7 0 -0.105402 9.146803 15.942443 11 6 0 5.151568 7.433755 1.444403 12 6 0 4.894502 5.980102 2.920748 13 6 0 4.414264 7.548979 4.828300 14 6 0 2.914459 7.317074 5.135125 15 6 0 2.014344 8.094524 4.123212 16 6 0 1.193769 7.391110 3.236229 17 6 0 0.433777 8.105533 2.322806 18 6 0 0.417070 9.501068 2.306691 19 6 0 1.256542 10.198859 3.160266 20 6 0 2.045261 9.486316 4.024093 21 6 0 2.562790 7.842217 6.470921 22 6 0 2.206185 7.121753 7.593395 23 6 0 1.769279 5.504720 9.340525 24 6 0 1.643058 6.851372 9.725534 25 6 0 1.270660 7.321038 11.068375 26 6 0 1.069965 6.427783 12.128689 27 6 0 0.715981 6.893174 13.384894 28 6 0 0.558415 8.268911 13.596056 29 6 0 0.758810 9.171514 12.542641 30 6 0 1.112043 8.695775 11.291327 31 6 0 0.192380 8.753047 14.890474 32 1 0 5.339402 7.900510 0.486740 33 1 0 4.803752 5.067501 3.491715 34 1 0 1.168455 6.308363 3.198735 35 1 0 -0.298908 9.996218 1.650125 36 1 0 2.576828 8.920263 6.596039 37 1 0 1.618828 4.621670 9.947165 38 1 0 1.191445 5.359527 11.987094 39 1 0 0.562331 6.197525 14.202330 40 1 0 0.636439 10.236009 12.709945 41 1 0 1.268447 9.385513 10.469669 42 1 0 4.668204 8.597163 4.970407 43 1 0 4.998965 6.932055 5.514916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060354 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951166 4.236217 0.000000 5 H 2.799028 4.440964 4.571710 0.966541 0.000000 6 N 6.810309 5.668547 5.611104 4.194193 4.765885 7 N 6.490815 5.410738 3.612652 4.005726 4.648603 8 N 5.286649 5.479092 3.704646 2.858764 3.632385 9 N 2.601584 7.617512 4.740392 4.200517 4.263145 10 N 9.340411 14.577472 11.584346 11.709369 11.636343 11 C 7.241319 5.501673 4.854466 4.595965 5.169870 12 C 5.541071 5.628247 4.973933 3.035199 3.737572 13 C 4.252224 5.830462 2.983239 2.349546 3.199087 14 C 3.323539 4.909245 2.850843 1.406351 1.951922 15 C 4.525867 3.617732 2.362308 2.463949 2.523137 16 C 5.027763 2.346025 3.632033 2.790911 2.478384 17 C 6.311355 1.347070 4.090036 4.177302 3.810478 18 C 7.048760 2.372390 3.624360 5.064262 4.818927 19 C 6.719226 3.629337 2.369359 4.898385 4.851852 20 C 5.545524 4.066882 1.373696 3.767662 3.882418 21 C 2.805919 5.802971 2.867180 2.393046 2.697771 22 C 1.769257 6.642195 4.177209 2.860998 2.989368 23 C 1.680854 8.372453 6.592653 4.419033 4.366342 24 C 2.560235 8.511660 6.059290 4.890797 4.877588 25 C 3.989375 9.734793 7.067202 6.350157 6.313077 26 C 4.673060 10.798421 8.420157 7.290215 7.217810 27 C 6.051784 11.974061 9.437425 8.631338 8.551634 28 C 6.758062 12.189853 9.294717 9.125783 9.064918 29 C 6.313453 11.265421 8.093189 8.402049 8.370910 30 C 5.006614 10.011519 6.888804 7.019507 7.004679 31 C 8.181811 13.497701 10.540516 10.550478 10.482173 32 H 8.287274 5.793888 5.429643 5.613587 6.125579 33 H 4.976071 6.014430 5.568000 2.730987 3.430522 34 H 4.736648 2.554527 4.532851 2.450240 1.971210 35 H 8.040108 2.585122 4.539369 6.106368 5.797663 36 H 3.755797 6.091027 2.197191 3.374685 3.660566 37 H 2.414110 9.141050 7.660587 5.190281 5.092419 38 H 4.382213 10.826994 8.803281 7.130342 7.041944 39 H 6.736180 12.823252 10.462828 9.411621 9.314534 40 H 7.149968 11.629828 8.229009 9.037218 9.019518 41 H 4.964070 9.353413 5.950264 6.595751 6.614140 42 H 4.915399 6.231103 2.319012 3.301507 4.064194 43 H 3.896805 6.723812 3.877010 2.525779 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001956 6.929407 6.025424 0.000000 10 N 15.551657 14.356988 13.522810 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005528 15.516553 12 C 1.320120 2.205804 1.345766 6.786853 14.303551 13 C 3.592297 2.430298 1.440386 4.668056 12.103908 14 C 4.337862 3.386837 2.477415 3.778004 11.369502 15 C 4.484959 3.304177 2.947617 4.639438 12.053831 16 C 4.470668 3.855126 3.565056 5.563140 12.892563 17 C 5.183153 4.477030 4.553473 6.595687 13.670021 18 C 5.880371 4.692892 5.039126 6.838196 13.650356 19 C 5.869765 4.233041 4.611937 6.140174 12.897509 20 C 5.192182 3.495001 3.581929 5.041598 12.115597 21 C 5.764456 4.599151 3.765537 2.377534 9.926274 22 C 6.732207 5.833582 4.842599 1.341995 8.896678 23 C 8.440951 7.955038 6.795854 2.303915 7.769461 24 C 8.857016 8.010920 6.990603 1.335865 6.853909 25 C 10.280137 9.321196 8.355422 2.435643 5.383633 26 C 11.270024 10.483508 9.437381 3.713690 4.829004 27 C 12.590321 11.707424 10.706087 4.855402 3.506361 28 C 13.002159 11.894280 11.008956 5.056413 2.591694 29 C 12.161691 10.889739 10.103585 4.214286 3.508009 30 C 10.792416 9.567254 8.752309 2.829917 4.828921 31 C 14.406674 13.246715 12.391711 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151090 3.232174 2.132621 6.574142 13.991466 34 H 4.291917 4.220754 3.696748 5.770618 13.117986 35 H 6.711914 5.591522 6.048861 7.762778 14.318844 36 H 6.271086 4.752658 4.175289 2.554831 9.726302 37 H 9.155515 8.850854 7.639624 3.340622 7.706696 38 H 11.112983 10.540791 9.409754 4.073031 5.627616 39 H 13.384772 12.610700 11.561500 5.818418 3.488854 40 H 12.663901 11.238496 10.557878 4.853391 3.490808 41 H 10.203385 8.824311 8.115087 2.468935 5.647627 42 H 4.204845 2.496832 2.051490 4.771943 11.978104 43 H 3.976958 3.229450 2.076829 4.559092 11.819179 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257534 1.548333 0.000000 15 C 4.177895 3.769881 2.560153 1.561604 0.000000 16 C 4.344725 3.973147 3.595998 2.563603 1.398168 17 C 4.845661 4.977255 4.736194 3.832048 2.395783 18 C 5.237632 5.729019 5.113386 4.359682 2.798106 19 C 5.075550 5.575843 4.446954 3.866968 2.435108 20 C 4.529564 4.650707 3.164206 2.587569 1.395659 21 C 5.668729 4.637680 2.492418 1.477767 2.424085 22 C 6.825153 5.510357 3.564250 2.565714 3.609052 23 C 8.803964 7.155874 5.615613 4.720323 5.829880 24 C 9.012543 7.591845 5.670020 4.785936 5.750591 25 C 10.377619 9.017436 6.990903 6.156747 7.027563 26 C 11.481525 9.980665 8.107841 7.287175 8.231497 27 C 12.749195 11.304516 9.344660 8.548198 9.429091 28 C 13.017573 11.747446 9.605177 8.834268 9.585663 29 C 12.061799 10.948510 8.689419 7.934548 8.580388 30 C 10.717852 9.578541 7.347823 6.561123 7.249657 31 C 14.392042 13.155740 10.978224 10.229299 10.940162 32 H 1.081786 3.132140 4.452932 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495484 3.750794 3.837953 2.795645 2.181870 35 H 6.026295 6.686941 6.189003 5.445068 3.883778 36 H 5.947969 5.246324 2.895080 2.195103 2.667041 37 H 9.627306 7.870572 6.525823 5.665649 6.792318 38 H 11.451346 9.813071 8.150374 7.331456 8.366482 39 H 13.614480 12.086731 10.224297 9.433986 10.358358 40 H 12.455981 11.492268 9.143982 8.431338 8.956370 41 H 10.017156 9.040536 6.715211 5.953583 6.519244 42 H 3.744311 3.331864 1.087828 2.177471 2.830787 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809478 2.400061 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541320 4.669999 4.969578 4.268545 2.992969 22 C 4.481343 5.646978 6.067233 5.479328 4.284504 23 C 6.414990 7.602379 8.202078 7.777752 6.647836 24 C 6.527193 7.604976 7.972651 7.379552 6.293737 25 C 7.832836 8.820475 9.069082 8.415476 7.410151 26 C 8.945343 9.968697 10.312274 9.730798 8.717241 27 C 10.172100 11.131903 11.384948 10.759311 9.803875 28 C 10.416344 11.275123 11.357287 10.635685 9.762954 29 C 9.485164 10.280418 10.246954 9.451567 8.620888 30 C 8.160479 9.013478 9.047384 8.270083 7.369432 31 C 11.776208 12.586652 12.607998 11.866784 11.047582 32 H 5.000545 5.241978 5.486652 5.394432 5.087142 33 H 4.300745 5.449099 6.348526 6.246871 5.236280 34 H 1.083692 2.129983 3.399072 3.891683 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942015 4.849430 4.837395 3.896472 2.686612 37 H 7.272354 8.465961 9.144922 8.791944 7.676549 38 H 8.983595 10.075370 10.557567 10.066591 9.009372 39 H 11.048924 12.032461 12.346689 11.765193 10.798692 40 H 9.907339 10.605313 10.431489 9.569862 8.831242 41 H 7.503724 8.288932 8.208070 7.354525 6.493000 42 H 4.066157 5.018154 5.097506 4.181085 2.926762 43 H 4.458998 5.692764 6.155184 5.497464 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555992 1.470540 0.000000 26 C 6.019924 4.726678 3.019097 2.506595 1.400874 27 C 7.219031 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472029 5.549005 4.971919 3.755135 2.420684 30 C 5.105834 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743636 6.621191 5.691875 4.221585 32 H 6.597226 7.805642 9.842514 10.005946 11.351715 33 H 4.647217 5.271724 6.603617 7.213368 8.658345 34 H 3.873509 4.588194 6.223215 6.566522 7.935186 35 H 6.005756 7.061196 9.142931 8.881076 9.915823 36 H 1.085373 2.089673 4.455365 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202621 4.841460 2.712804 2.746673 2.167451 39 H 8.153621 6.872735 5.057060 4.651580 3.403775 40 H 6.954602 6.192074 5.917890 4.623393 3.405004 41 H 4.477396 3.778481 4.072635 2.667571 2.149537 42 H 2.693372 3.888243 6.088095 5.900044 7.096267 43 H 2.770792 3.486499 5.206096 5.384972 6.700184 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487273 13.738745 13.958787 12.959244 11.629363 33 H 9.507305 10.859003 11.417952 10.729573 9.360931 34 H 8.931295 10.212961 10.598122 9.781310 8.437592 35 H 11.153826 12.180463 12.100573 10.974780 9.830295 36 H 6.252464 7.325326 7.314267 6.223375 4.923588 37 H 2.884847 4.218157 5.266996 5.308221 4.319946 38 H 1.084425 2.128846 3.384376 3.876474 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300272 9.451308 9.560331 8.541192 7.253276 43 H 7.709301 8.960023 9.317215 8.507820 7.182325 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836654 4.164461 0.000000 34 H 11.984405 5.223662 3.852397 0.000000 35 H 13.307654 6.126663 7.329451 4.260472 0.000000 36 H 8.631987 6.781979 5.425845 4.510788 5.821477 37 H 6.598434 10.681437 7.212166 6.970586 10.069972 38 H 4.576431 12.486804 9.236098 8.839461 11.426853 39 H 2.672284 14.623200 11.575140 11.020834 13.142665 40 H 2.674148 13.303351 11.360270 10.304007 11.101891 41 H 4.593631 10.882866 8.935068 7.895906 8.978525 42 H 10.884163 4.586840 3.829284 4.541549 6.136271 43 H 10.692070 5.131896 2.758262 4.519567 7.238312 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607693 2.210973 0.000000 39 H 8.326294 4.658963 2.450570 0.000000 40 H 6.547988 6.333944 4.960910 4.306049 0.000000 41 H 4.115013 4.805203 4.303146 4.959297 2.478228 42 H 2.668505 7.061965 8.473726 10.384837 8.879267 43 H 3.314897 6.033907 7.671971 9.782352 9.039701 41 42 43 41 H 0.000000 42 H 6.513196 0.000000 43 H 6.669767 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167495 0.0585084 0.0553870 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 2805.6465351926 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000081 0.000046 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1711 224. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0070 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 0.000000202 0.000000081 0.000000268 2 9 -0.000001521 -0.000000437 0.000000702 3 9 -0.000000519 -0.000000188 -0.000000399 4 8 -0.000000563 -0.000000166 0.000000006 5 1 -0.000000595 -0.000000173 0.000000263 6 7 -0.000001511 -0.000000500 -0.000000785 7 7 -0.000001159 -0.000000449 -0.000000795 8 7 -0.000001042 -0.000000335 -0.000000738 9 7 0.000000545 0.000000147 -0.000000003 10 7 0.000002578 0.000000825 0.000000480 11 6 -0.000001586 -0.000000543 -0.000000821 12 6 -0.000001097 -0.000000352 -0.000000555 13 6 -0.000000626 -0.000000285 -0.000000595 14 6 -0.000000501 -0.000000066 -0.000000252 15 6 -0.000000726 -0.000000456 0.000000111 16 6 -0.000001009 -0.000000256 0.000000291 17 6 -0.000001277 -0.000000354 0.000000450 18 6 -0.000001293 -0.000000454 0.000000325 19 6 -0.000001039 -0.000000109 0.000000004 20 6 -0.000000741 -0.000000292 -0.000000199 21 6 -0.000000135 -0.000000041 -0.000000182 22 6 0.000000124 0.000000052 0.000000114 23 6 0.000000674 0.000000215 0.000000163 24 6 0.000000816 0.000000256 0.000000255 25 6 0.000001144 0.000000417 0.000000237 26 6 0.000001433 0.000000475 0.000000407 27 6 0.000001776 0.000000639 0.000000500 28 6 0.000001906 0.000000566 0.000000372 29 6 0.000001623 0.000000515 0.000000294 30 6 0.000001266 0.000000379 0.000000183 31 6 0.000002245 0.000000736 0.000000463 32 1 -0.000001799 -0.000000625 -0.000000921 33 1 -0.000001009 -0.000000357 -0.000000517 34 1 -0.000001079 -0.000000299 0.000000396 35 1 -0.000001437 -0.000000411 0.000000489 36 1 -0.000000062 -0.000000034 -0.000000220 37 1 0.000000789 0.000000274 0.000000389 38 1 0.000001349 0.000000465 0.000000485 39 1 0.000002011 0.000000670 0.000000558 40 1 0.000001692 0.000000534 0.000000199 41 1 0.000001047 0.000000333 0.000000105 42 1 -0.000000518 -0.000000223 -0.000000786 43 1 -0.000000376 -0.000000176 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000033 Search for a local minimum. Step number 121 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 22 23 24 25 121 DE= 3.59D-11 DEPred=-1.19D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00094 0.00275 0.00328 0.00518 0.00658 Eigenvalues --- 0.01128 0.01472 0.01554 0.01709 0.01795 Eigenvalues --- 0.01802 0.01850 0.01949 0.02073 0.02077 Eigenvalues --- 0.02106 0.02138 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02330 Eigenvalues --- 0.02405 0.02436 0.02490 0.02507 0.02552 Eigenvalues --- 0.02570 0.03968 0.04869 0.05039 0.05511 Eigenvalues --- 0.05925 0.06342 0.06826 0.07081 0.07524 Eigenvalues --- 0.07753 0.08555 0.09325 0.11432 0.12758 Eigenvalues --- 0.15091 0.15618 0.15782 0.15931 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16066 0.16089 Eigenvalues --- 0.16236 0.16277 0.18964 0.21491 0.22073 Eigenvalues --- 0.22715 0.23020 0.23241 0.23606 0.23782 Eigenvalues --- 0.23838 0.24161 0.24231 0.24698 0.25010 Eigenvalues --- 0.25133 0.25340 0.25857 0.26341 0.26656 Eigenvalues --- 0.27744 0.28864 0.32097 0.33978 0.34282 Eigenvalues --- 0.34480 0.34578 0.34989 0.35244 0.35357 Eigenvalues --- 0.35368 0.35385 0.35451 0.35558 0.35846 Eigenvalues --- 0.35918 0.36134 0.36354 0.36681 0.40046 Eigenvalues --- 0.40583 0.41003 0.41434 0.42126 0.42618 Eigenvalues --- 0.43325 0.44043 0.44777 0.45738 0.45872 Eigenvalues --- 0.46694 0.46826 0.47055 0.48041 0.48702 Eigenvalues --- 0.49962 0.50673 0.51779 0.52390 0.52608 Eigenvalues --- 0.53446 0.53992 0.54536 0.55840 0.57367 Eigenvalues --- 0.60091 0.67156 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.25069624D-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: 0.39415 0.60585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003626 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 3.34341 -0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 -0.00000 0.00000 -0.00000 2.54559 R4 2.59591 0.00000 -0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61636 0.00000 -0.00000 0.00000 0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 -0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95703 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 -0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 -0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A30 2.07192 0.00000 -0.00000 -0.00000 -0.00000 2.07192 A31 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07058 -0.00000 -0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 0.00000 2.08993 A35 2.12866 0.00000 -0.00000 0.00000 -0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 -0.00000 0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 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0.00000 2.10977 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.09923 -0.00000 -0.00000 0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 -0.00000 0.00000 2.09499 A64 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 -0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 -0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 -0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D4 3.13748 -0.00000 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-3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08077 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17966 0.00000 0.00000 0.00000 0.00001 -2.17965 D44 1.01769 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10056 -0.00000 -0.00001 -0.00000 -0.00001 0.10055 D46 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 -0.00001 -0.00000 -0.00001 -1.94695 D48 1.20174 -0.00000 -0.00001 -0.00000 -0.00001 1.20173 D49 2.23853 -0.00000 -0.00001 -0.00000 -0.00001 2.23852 D50 -0.89598 -0.00000 -0.00001 -0.00000 -0.00001 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05278 -0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 -0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 -0.00000 -0.00000 -0.00000 -0.03650 D68 3.05098 0.00000 -0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08273 -0.00000 0.00000 0.00000 0.00001 0.08274 D72 -3.11810 0.00000 0.00001 0.00000 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D77 -3.13209 0.00000 -0.00001 0.00000 -0.00001 -3.13210 D78 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09276 -0.00000 -0.00005 0.00000 -0.00005 -3.09281 D80 0.04964 -0.00000 -0.00005 0.00000 -0.00005 0.04959 D81 0.05911 -0.00000 -0.00005 0.00000 -0.00005 0.05906 D82 -3.08167 -0.00000 -0.00005 0.00000 -0.00005 -3.08172 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00001 -0.00000 -0.00001 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.717403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357230 7.722664 2 9 0 -0.350044 7.417867 1.469961 3 9 0 2.952527 10.149520 4.814066 4 8 0 2.729978 5.925614 5.047767 5 1 0 1.785355 5.732434 4.980160 6 7 0 5.158024 6.088383 1.631720 7 7 0 4.905986 8.150182 2.525439 8 7 0 4.745916 7.199248 3.470938 9 7 0 1.882799 7.727776 8.746260 10 7 0 -0.105426 9.146814 15.942429 11 6 0 5.151555 7.433775 1.444389 12 6 0 4.894512 5.980117 2.920733 13 6 0 4.414276 7.548986 4.828292 14 6 0 2.914475 7.317070 5.135127 15 6 0 2.014347 8.094515 4.123220 16 6 0 1.193766 7.391095 3.236247 17 6 0 0.433761 8.105514 2.322831 18 6 0 0.417047 9.501049 2.306716 19 6 0 1.256524 10.198845 3.160281 20 6 0 2.045256 9.486307 4.024099 21 6 0 2.562808 7.842213 6.470923 22 6 0 2.206204 7.121749 7.593397 23 6 0 1.769293 5.504718 9.340527 24 6 0 1.643066 6.851370 9.725534 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069904 6.427782 12.128673 27 6 0 0.715914 6.893175 13.384876 28 6 0 0.558402 8.268916 13.596048 29 6 0 0.758860 9.171521 12.542646 30 6 0 1.112099 8.695780 11.291334 31 6 0 0.192361 8.753056 14.890462 32 1 0 5.339379 7.900534 0.486726 33 1 0 4.803773 5.067514 3.491699 34 1 0 1.168456 6.308348 3.198755 35 1 0 -0.298943 9.996194 1.650159 36 1 0 2.576845 8.920260 6.596040 37 1 0 1.618847 4.621667 9.947168 38 1 0 1.191336 5.359521 11.987070 39 1 0 0.562215 6.197525 14.202301 40 1 0 0.636531 10.236021 12.709958 41 1 0 1.268549 9.385519 10.469687 42 1 0 4.668211 8.597171 4.970400 43 1 0 4.998986 6.932063 5.514902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810320 5.668554 5.611094 4.194196 4.765883 7 N 6.490822 5.410747 3.612640 4.005728 4.648602 8 N 5.286659 5.479099 3.704638 2.858765 3.632384 9 N 2.601584 7.617490 4.740392 4.200518 4.263143 10 N 9.340413 14.577430 11.584342 11.709369 11.636340 11 C 7.241328 5.501682 4.854453 4.595967 5.169868 12 C 5.541084 5.628253 4.973926 3.035201 3.737571 13 C 4.252232 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525861 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810474 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851850 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642181 4.177210 2.860999 2.989368 23 C 1.680854 8.372428 6.592654 4.419034 4.366339 24 C 2.560235 8.511633 6.059291 4.890798 4.877585 25 C 3.989375 9.734760 7.067201 6.350158 6.313074 26 C 4.673061 10.798364 8.420160 7.290216 7.217799 27 C 6.051785 11.974004 9.437426 8.631339 8.551624 28 C 6.758063 12.189814 9.294715 9.125783 9.064915 29 C 6.313454 11.265404 8.093183 8.402050 8.370915 30 C 5.006614 10.011509 6.888799 7.019508 7.004685 31 C 8.181812 13.497659 10.540513 10.550478 10.482170 32 H 8.287282 5.793898 5.429629 5.613588 6.125577 33 H 4.976087 6.014434 5.567994 2.730990 3.430522 34 H 4.736637 2.554526 4.532851 2.450242 1.971204 35 H 8.040093 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141023 7.660587 5.190281 5.092415 38 H 4.382215 10.826921 8.803288 7.130344 7.041925 39 H 6.736181 12.823180 10.462831 9.411622 9.314519 40 H 7.149969 11.629826 8.229000 9.037218 9.019527 41 H 4.964070 9.353426 5.950255 6.595752 6.614154 42 H 4.915405 6.231109 2.319009 3.301507 4.064194 43 H 3.896818 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001961 6.929408 6.025429 0.000000 10 N 15.551666 14.356990 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516557 12 C 1.320120 2.205804 1.345766 6.786861 14.303563 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337862 3.386836 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947617 4.639428 12.053816 16 C 4.470672 3.855132 3.565061 5.563125 12.892537 17 C 5.183157 4.477036 4.553477 6.595668 13.669985 18 C 5.880372 4.692895 5.039128 6.838176 13.650317 19 C 5.869762 4.233039 4.611936 6.140160 12.897480 20 C 5.192176 3.494995 3.581926 5.041589 12.115580 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833584 4.842604 1.341995 8.896677 23 C 8.440964 7.955045 6.795865 2.303915 7.769463 24 C 8.857026 8.010925 6.990612 1.335865 6.853910 25 C 10.280148 9.321200 8.355431 2.435643 5.383634 26 C 11.270046 10.483525 9.437404 3.713691 4.829004 27 C 12.590342 11.707439 10.706108 4.855403 3.506361 28 C 13.002169 11.894283 11.008965 5.056413 2.591694 29 C 12.161690 10.889730 10.103582 4.214284 3.508009 30 C 10.792413 9.567245 8.752304 2.829915 4.828922 31 C 14.406684 13.246717 12.391720 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434047 33 H 2.151091 3.232174 2.132621 6.574153 13.991484 34 H 4.291927 4.220763 3.696757 5.770604 13.117962 35 H 6.711916 5.591526 6.048864 7.762755 14.318795 36 H 6.271083 4.752653 4.175286 2.554831 9.726299 37 H 9.155529 8.850862 7.639636 3.340623 7.706701 38 H 11.113016 10.540819 9.409789 4.073033 5.627615 39 H 13.384800 12.610722 11.561529 5.818419 3.488854 40 H 12.663892 11.238478 10.557865 4.853389 3.490808 41 H 10.203371 8.824289 8.115069 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771947 11.978111 43 H 3.976958 3.229451 2.076829 4.559106 11.819199 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769881 2.560154 1.561603 0.000000 16 C 4.344730 3.973151 3.596001 2.563604 1.398168 17 C 4.845666 4.977258 4.736197 3.832049 2.395783 18 C 5.237633 5.729020 5.113389 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866968 2.435109 20 C 4.529557 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510364 3.564256 2.565715 3.609045 23 C 8.803973 7.155889 5.615624 4.720324 5.829870 24 C 9.012549 7.591857 5.670031 4.785937 5.750580 25 C 10.377625 9.017449 6.990914 6.156748 7.027551 26 C 11.481542 9.980690 8.107865 7.287178 8.231479 27 C 12.749211 11.304540 9.344682 8.548200 9.429072 28 C 13.017578 11.747459 9.605186 8.834267 9.585649 29 C 12.061793 10.948511 8.689416 7.934545 8.580380 30 C 10.717845 9.578540 7.347818 6.561120 7.249650 31 C 14.392046 13.155753 10.978234 10.229298 10.940147 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495493 3.750803 3.837958 2.795647 2.181871 35 H 6.026298 6.686943 6.189006 5.445068 3.883778 36 H 5.947964 5.246322 2.895078 2.195103 2.667039 37 H 9.627316 7.870587 6.525834 5.665650 6.792308 38 H 11.451374 9.813109 8.150411 7.331462 8.366461 39 H 13.614502 12.086763 10.224327 9.433989 10.358336 40 H 12.455965 11.492260 9.143969 8.431333 8.956366 41 H 10.017138 9.040524 6.715191 5.953578 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669993 4.969572 4.268541 2.992967 22 C 4.481332 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602358 8.202057 7.777738 6.647828 24 C 6.527175 7.604953 7.972627 7.379536 6.293727 25 C 7.832815 8.820447 9.069053 8.415454 7.410139 26 C 8.945309 9.968651 10.312228 9.730766 8.717224 27 C 10.172066 11.131855 11.384900 10.759277 9.803857 28 C 10.416320 11.275090 11.357252 10.635658 9.762939 29 C 9.485152 10.280403 10.246936 9.451552 8.620878 30 C 8.160472 9.013468 9.047371 8.270072 7.369425 31 C 11.776183 12.586618 12.607960 11.866756 11.047566 32 H 5.000550 5.241983 5.486654 5.394427 5.087134 33 H 4.300749 5.449101 6.348526 6.246869 5.236277 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837391 3.896469 2.686610 37 H 7.272336 8.465939 9.144900 8.791929 7.676541 38 H 8.983551 10.075312 10.557511 10.066554 9.009353 39 H 11.048882 12.032403 12.346631 11.765153 10.798670 40 H 9.907336 10.605309 10.431482 9.569854 8.831235 41 H 7.503731 8.288941 8.208076 7.354527 6.492999 42 H 4.066162 5.018159 5.097510 4.181089 2.926763 43 H 4.459000 5.692766 6.155186 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472025 5.549003 4.971920 3.755135 2.420684 30 C 5.105830 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597224 7.805643 9.842522 10.005950 11.351719 33 H 4.647220 5.271734 6.603636 7.213384 8.658362 34 H 3.873505 4.588183 6.223198 6.566504 7.935166 35 H 6.005749 7.061181 9.142906 8.881047 9.915788 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202626 4.841463 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954597 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072637 2.667571 2.149537 42 H 2.693372 3.888247 6.088103 5.900052 7.096275 43 H 2.770796 3.486510 5.206115 5.384991 6.700204 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487287 13.738758 13.958788 12.959235 11.629354 33 H 9.507335 10.859032 11.417969 10.729578 9.360934 34 H 8.931261 10.212927 10.598099 9.781300 8.437586 35 H 11.153769 12.180404 12.100529 10.974758 9.830279 36 H 6.252467 7.325327 7.314265 6.223369 4.923582 37 H 2.884849 4.218160 5.267001 5.308226 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300297 9.451331 9.560339 8.541183 7.253266 43 H 7.709341 8.960061 9.317236 8.507822 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319472 0.000000 33 H 12.836672 4.164461 0.000000 34 H 11.984381 5.223672 3.852404 0.000000 35 H 13.307607 6.126667 7.329452 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821472 37 H 6.598439 10.681446 7.212185 6.970568 10.069946 38 H 4.576431 12.486830 9.236141 8.839416 11.426784 39 H 2.672284 14.623219 11.575178 11.020791 13.142593 40 H 2.674149 13.303333 11.360267 10.304006 11.101882 41 H 4.593631 10.882847 8.935060 7.895914 8.978532 42 H 10.884171 4.586840 3.829284 4.541555 6.136277 43 H 10.692090 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607699 2.210971 0.000000 39 H 8.326297 4.658965 2.450570 0.000000 40 H 6.547980 6.333950 4.960909 4.306049 0.000000 41 H 4.115002 4.805208 4.303146 4.959296 2.478228 42 H 2.668503 7.061973 8.473765 10.384869 8.879247 43 H 3.314899 6.033924 7.672030 9.782401 9.039689 41 42 43 41 H 0.000000 42 H 6.513168 0.000000 43 H 6.669745 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167489 0.0585084 0.0553871 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 2805.6469107888 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000050 -0.000028 0.000017 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2681 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2448 2226. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0070 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 0.000000180 0.000000079 0.000000202 2 9 -0.000001533 -0.000000431 0.000000718 3 9 -0.000000530 -0.000000183 -0.000000430 4 8 -0.000000560 -0.000000167 -0.000000009 5 1 -0.000000573 -0.000000167 0.000000268 6 7 -0.000001507 -0.000000518 -0.000000720 7 7 -0.000001224 -0.000000450 -0.000000803 8 7 -0.000000971 -0.000000342 -0.000000688 9 7 0.000000524 0.000000162 0.000000051 10 7 0.000002563 0.000000835 0.000000515 11 6 -0.000001534 -0.000000536 -0.000000832 12 6 -0.000001156 -0.000000384 -0.000000619 13 6 -0.000000577 -0.000000227 -0.000000635 14 6 -0.000000510 -0.000000157 -0.000000174 15 6 -0.000000775 -0.000000261 -0.000000014 16 6 -0.000001026 -0.000000288 0.000000296 17 6 -0.000001277 -0.000000373 0.000000448 18 6 -0.000001282 -0.000000407 0.000000304 19 6 -0.000001003 -0.000000227 0.000000024 20 6 -0.000000768 -0.000000304 -0.000000130 21 6 -0.000000123 -0.000000055 -0.000000106 22 6 0.000000191 0.000000066 0.000000012 23 6 0.000000649 0.000000208 0.000000275 24 6 0.000000781 0.000000261 0.000000186 25 6 0.000001163 0.000000379 0.000000278 26 6 0.000001441 0.000000471 0.000000439 27 6 0.000001799 0.000000650 0.000000486 28 6 0.000001882 0.000000621 0.000000421 29 6 0.000001598 0.000000485 0.000000302 30 6 0.000001240 0.000000427 0.000000213 31 6 0.000002291 0.000000696 0.000000347 32 1 -0.000001797 -0.000000619 -0.000000920 33 1 -0.000001006 -0.000000350 -0.000000521 34 1 -0.000001065 -0.000000302 0.000000391 35 1 -0.000001427 -0.000000410 0.000000479 36 1 -0.000000063 -0.000000046 -0.000000235 37 1 0.000000798 0.000000275 0.000000414 38 1 0.000001384 0.000000456 0.000000465 39 1 0.000002025 0.000000670 0.000000557 40 1 0.000001681 0.000000525 0.000000189 41 1 0.000001034 0.000000327 0.000000090 42 1 -0.000000528 -0.000000221 -0.000000791 43 1 -0.000000406 -0.000000171 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000012 Search for a local minimum. Step number 122 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 23 24 25 122 DE= -2.41D-11 DEPred=-1.72D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00086 0.00269 0.00339 0.00520 0.00658 Eigenvalues --- 0.01129 0.01487 0.01557 0.01710 0.01799 Eigenvalues --- 0.01816 0.01851 0.01953 0.02073 0.02077 Eigenvalues --- 0.02105 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02321 Eigenvalues --- 0.02405 0.02436 0.02493 0.02506 0.02552 Eigenvalues --- 0.02568 0.03974 0.04878 0.05033 0.05510 Eigenvalues --- 0.05931 0.06338 0.06829 0.07081 0.07526 Eigenvalues --- 0.07759 0.08555 0.09348 0.11435 0.12755 Eigenvalues --- 0.15084 0.15656 0.15797 0.15931 0.15963 Eigenvalues --- 0.15997 0.16007 0.16011 0.16065 0.16089 Eigenvalues --- 0.16236 0.16302 0.19021 0.21508 0.22073 Eigenvalues --- 0.22718 0.23018 0.23236 0.23612 0.23830 Eigenvalues --- 0.23837 0.24160 0.24253 0.24722 0.25014 Eigenvalues --- 0.25138 0.25339 0.25859 0.26351 0.26658 Eigenvalues --- 0.27743 0.28861 0.32109 0.33990 0.34315 Eigenvalues --- 0.34514 0.34599 0.34989 0.35247 0.35357 Eigenvalues --- 0.35368 0.35385 0.35451 0.35560 0.35856 Eigenvalues --- 0.35918 0.36154 0.36476 0.36735 0.40039 Eigenvalues --- 0.40611 0.40998 0.41435 0.42128 0.42618 Eigenvalues --- 0.43320 0.44098 0.44810 0.45740 0.45921 Eigenvalues --- 0.46693 0.46826 0.47067 0.48046 0.48720 Eigenvalues --- 0.49963 0.50700 0.51784 0.52416 0.52642 Eigenvalues --- 0.53465 0.54036 0.54531 0.55837 0.57367 Eigenvalues --- 0.60112 0.67186 1.26675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.36329430D-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= 8.64653048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000515 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 -0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07192 A31 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23397 0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 -0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 -0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D5 -2.86445 0.00000 0.00000 -0.00000 -0.00000 -2.86445 D6 -0.76027 -0.00000 0.00000 -0.00000 -0.00000 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 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0.00912 D27 -3.08018 0.00000 0.00000 0.00000 0.00000 -3.08018 D28 -0.00795 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 0.00000 0.00000 0.00000 0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 0.00000 0.00000 0.00000 0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16560 -0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 -0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12764 D41 2.00508 -0.00000 0.00000 -0.00000 -0.00000 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00000 0.00000 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94695 0.00000 0.00000 0.00000 0.00000 -1.94695 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20173 D49 2.23852 0.00000 0.00000 0.00000 0.00000 2.23852 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 0.00000 0.00000 -0.00000 -0.00000 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -3.09281 0.00000 0.00000 0.00001 0.00001 -3.09280 D80 0.04959 0.00000 0.00000 0.00001 0.00001 0.04960 D81 0.05906 0.00000 0.00000 0.00001 0.00001 0.05907 D82 -3.08172 0.00000 0.00000 0.00001 0.00001 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.578281D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357231 7.722663 2 9 0 -0.350041 7.417870 1.469955 3 9 0 2.952527 10.149521 4.814066 4 8 0 2.729975 5.925614 5.047767 5 1 0 1.785351 5.732435 4.980159 6 7 0 5.158024 6.088381 1.631722 7 7 0 4.905988 8.150181 2.525441 8 7 0 4.745915 7.199247 3.470940 9 7 0 1.882797 7.727776 8.746260 10 7 0 -0.105422 9.146813 15.942431 11 6 0 5.151557 7.433773 1.444391 12 6 0 4.894510 5.980115 2.920735 13 6 0 4.414274 7.548985 4.828294 14 6 0 2.914473 7.317071 5.135127 15 6 0 2.014347 8.094516 4.123219 16 6 0 1.193766 7.391097 3.236244 17 6 0 0.433763 8.105517 2.322827 18 6 0 0.417050 9.501051 2.306712 19 6 0 1.256527 10.198847 3.160279 20 6 0 2.045256 9.486308 4.024098 21 6 0 2.562805 7.842214 6.470923 22 6 0 2.206201 7.121750 7.593397 23 6 0 1.769291 5.504718 9.340527 24 6 0 1.643065 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069913 6.427782 12.128675 27 6 0 0.715923 6.893175 13.384878 28 6 0 0.558404 8.268916 13.596049 29 6 0 0.758853 9.171520 12.542645 30 6 0 1.112091 8.695779 11.291333 31 6 0 0.192364 8.753055 14.890464 32 1 0 5.339383 7.900532 0.486729 33 1 0 4.803769 5.067512 3.491700 34 1 0 1.168456 6.308350 3.198751 35 1 0 -0.298937 9.996197 1.650153 36 1 0 2.576842 8.920260 6.596040 37 1 0 1.618844 4.621668 9.947167 38 1 0 1.191351 5.359522 11.987073 39 1 0 0.562231 6.197525 14.202305 40 1 0 0.636518 10.236019 12.709956 41 1 0 1.268535 9.385518 10.469685 42 1 0 4.668210 8.597169 4.970402 43 1 0 4.998982 6.932061 5.514904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060341 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799026 4.440959 4.571710 0.966541 0.000000 6 N 6.810319 5.668552 5.611095 4.194196 4.765884 7 N 6.490821 5.410745 3.612641 4.005728 4.648603 8 N 5.286658 5.479097 3.704639 2.858765 3.632385 9 N 2.601584 7.617494 4.740392 4.200517 4.263144 10 N 9.340412 14.577436 11.584342 11.709369 11.636340 11 C 7.241327 5.501680 4.854455 4.595968 5.169869 12 C 5.541082 5.628251 4.973926 3.035201 3.737571 13 C 4.252231 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362308 2.463949 2.523135 16 C 5.027753 2.346025 3.632033 2.790912 2.478381 17 C 6.311343 1.347070 4.090036 4.177303 3.810475 18 C 7.048749 2.372390 3.624359 5.064262 4.818925 19 C 6.719218 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802966 2.867180 2.393046 2.697772 22 C 1.769256 6.642183 4.177209 2.860999 2.989368 23 C 1.680854 8.372432 6.592654 4.419033 4.366339 24 C 2.560235 8.511638 6.059290 4.890798 4.877586 25 C 3.989375 9.734766 7.067201 6.350157 6.313074 26 C 4.673061 10.798373 8.420159 7.290216 7.217801 27 C 6.051785 11.974013 9.437425 8.631339 8.551626 28 C 6.758063 12.189820 9.294715 9.125783 9.064916 29 C 6.313454 11.265407 8.093184 8.402050 8.370914 30 C 5.006614 10.011511 6.888799 7.019508 7.004685 31 C 8.181812 13.497666 10.540512 10.550478 10.482171 32 H 8.287281 5.793896 5.429630 5.613589 6.125578 33 H 4.976085 6.014432 5.567994 2.730990 3.430521 34 H 4.736639 2.554526 4.532851 2.450241 1.971205 35 H 8.040095 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197192 3.374686 3.660568 37 H 2.414109 9.141028 7.660587 5.190281 5.092416 38 H 4.382214 10.826932 8.803287 7.130344 7.041928 39 H 6.736181 12.823191 10.462830 9.411622 9.314521 40 H 7.149969 11.629828 8.229001 9.037218 9.019526 41 H 4.964070 9.353425 5.950256 6.595752 6.614152 42 H 4.915404 6.231109 2.319009 3.301507 4.064194 43 H 3.896816 6.723814 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929408 6.025428 0.000000 10 N 15.551665 14.356989 13.522817 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786860 14.303561 13 C 3.592297 2.430298 1.440386 4.668062 12.103915 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639430 12.053818 16 C 4.470671 3.855131 3.565060 5.563127 12.892541 17 C 5.183155 4.477035 4.553476 6.595671 13.669990 18 C 5.880370 4.692894 5.039127 6.838180 13.650323 19 C 5.869761 4.233039 4.611935 6.140162 12.897484 20 C 5.192176 3.494996 3.581926 5.041591 12.115582 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842603 1.341995 8.896677 23 C 8.440962 7.955044 6.795864 2.303915 7.769463 24 C 8.857024 8.010924 6.990611 1.335865 6.853909 25 C 10.280146 9.321199 8.355430 2.435643 5.383633 26 C 11.270043 10.483522 9.437401 3.713691 4.829004 27 C 12.590339 11.707437 10.706105 4.855403 3.506361 28 C 13.002168 11.894282 11.008964 5.056413 2.591694 29 C 12.161690 10.889731 10.103582 4.214285 3.508009 30 C 10.792414 9.567246 8.752305 2.829915 4.828921 31 C 14.406683 13.246716 12.391718 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574152 13.991482 34 H 4.291925 4.220762 3.696755 5.770606 13.117965 35 H 6.711914 5.591525 6.048863 7.762759 14.318803 36 H 6.271084 4.752654 4.175286 2.554831 9.726299 37 H 9.155527 8.850861 7.639634 3.340623 7.706700 38 H 11.113012 10.540815 9.409784 4.073033 5.627615 39 H 13.384797 12.610719 11.561525 5.818419 3.488854 40 H 12.663893 11.238480 10.557867 4.853389 3.490808 41 H 10.203373 8.824292 8.115071 2.468931 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978109 43 H 3.976958 3.229450 2.076829 4.559104 11.819196 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344729 3.973149 3.596001 2.563604 1.398168 17 C 4.845665 4.977256 4.736197 3.832048 2.395783 18 C 5.237632 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866968 2.435109 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825156 5.510363 3.564255 2.565715 3.609046 23 C 8.803972 7.155887 5.615622 4.720323 5.829872 24 C 9.012549 7.591855 5.670029 4.785937 5.750582 25 C 10.377624 9.017447 6.990912 6.156747 7.027552 26 C 11.481540 9.980687 8.107862 7.287178 8.231482 27 C 12.749209 11.304537 9.344679 8.548199 9.429075 28 C 13.017577 11.747457 9.605185 8.834267 9.585651 29 C 12.061793 10.948511 8.689416 7.934546 8.580381 30 C 10.717846 9.578541 7.347818 6.561120 7.249652 31 C 14.392045 13.155751 10.978232 10.229298 10.940149 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495492 3.750801 3.837957 2.795647 2.181871 35 H 6.026296 6.686941 6.189006 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627315 7.870586 6.525832 5.665650 6.792310 38 H 11.451371 9.813104 8.150405 7.331461 8.366464 39 H 13.614499 12.086758 10.224322 9.433989 10.358339 40 H 12.455967 11.492261 9.143971 8.431333 8.956367 41 H 10.017140 9.040526 6.715193 5.953579 6.519245 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541315 4.669994 4.969573 4.268542 2.992967 22 C 4.481333 5.646967 6.067222 5.479320 4.284499 23 C 6.414976 7.602361 8.202060 7.777740 6.647829 24 C 6.527178 7.604956 7.972631 7.379538 6.293729 25 C 7.832819 8.820452 9.069058 8.415458 7.410141 26 C 8.945314 9.968658 10.312235 9.730770 8.717227 27 C 10.172071 11.131863 11.384908 10.759282 9.803860 28 C 10.416324 11.275095 11.357257 10.635663 9.762941 29 C 9.485155 10.280405 10.246939 9.451555 8.620880 30 C 8.160473 9.013470 9.047374 8.270074 7.369426 31 C 11.776187 12.586623 12.607966 11.866760 11.047569 32 H 5.000550 5.241982 5.486653 5.394427 5.087135 33 H 4.300747 5.449099 6.348525 6.246869 5.236277 34 H 1.083692 2.129983 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849427 4.837391 3.896469 2.686611 37 H 7.272339 8.465943 9.144903 8.791932 7.676542 38 H 8.983558 10.075320 10.557519 10.066559 9.009355 39 H 11.048888 12.032412 12.346640 11.765159 10.798674 40 H 9.907337 10.605310 10.431483 9.569855 8.831237 41 H 7.503730 8.288941 8.208076 7.354527 6.492999 42 H 4.066162 5.018158 5.097510 4.181088 2.926763 43 H 4.458999 5.692765 6.155186 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842521 10.005950 11.351718 33 H 4.647220 5.271733 6.603633 7.213382 8.658360 34 H 3.873506 4.588185 6.223201 6.566507 7.935170 35 H 6.005750 7.061184 9.142910 8.881052 9.915794 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202625 4.841463 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192072 5.917892 4.623392 3.405004 41 H 4.477390 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888246 6.088101 5.900051 7.096274 43 H 2.770796 3.486508 5.206112 5.384988 6.700201 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487285 13.738756 13.958788 12.959236 11.629355 33 H 9.507332 10.859029 11.417967 10.729578 9.360934 34 H 8.931266 10.212932 10.598103 9.781302 8.437587 35 H 11.153778 12.180413 12.100536 10.974762 9.830282 36 H 6.252466 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267000 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300293 9.451327 9.560337 8.541184 7.253267 43 H 7.709336 8.960056 9.317233 8.507821 7.182323 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836670 4.164461 0.000000 34 H 11.984385 5.223671 3.852401 0.000000 35 H 13.307615 6.126665 7.329450 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821473 37 H 6.598438 10.681445 7.212183 6.970571 10.069951 38 H 4.576431 12.486826 9.236135 8.839423 11.426795 39 H 2.672284 14.623216 11.575173 11.020798 13.142604 40 H 2.674148 13.303335 11.360268 10.304007 11.101885 41 H 4.593631 10.882849 8.935061 7.895914 8.978532 42 H 10.884169 4.586840 3.829284 4.541554 6.136276 43 H 10.692087 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607698 2.210972 0.000000 39 H 8.326296 4.658965 2.450570 0.000000 40 H 6.547981 6.333949 4.960909 4.306049 0.000000 41 H 4.115004 4.805207 4.303147 4.959296 2.478228 42 H 2.668503 7.061971 8.473759 10.384864 8.879249 43 H 3.314899 6.033922 7.672021 9.782394 9.039691 41 42 43 41 H 0.000000 42 H 6.513171 0.000000 43 H 6.669748 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6468791623 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3341 2671. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0070 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 0.000000207 0.000000067 0.000000115 2 9 -0.000001524 -0.000000414 0.000000737 3 9 -0.000000541 -0.000000212 -0.000000460 4 8 -0.000000539 -0.000000176 -0.000000011 5 1 -0.000000592 -0.000000162 0.000000274 6 7 -0.000001508 -0.000000522 -0.000000729 7 7 -0.000001226 -0.000000453 -0.000000789 8 7 -0.000000972 -0.000000335 -0.000000710 9 7 0.000000524 0.000000259 0.000000027 10 7 0.000002563 0.000000835 0.000000509 11 6 -0.000001540 -0.000000528 -0.000000833 12 6 -0.000001149 -0.000000380 -0.000000593 13 6 -0.000000584 -0.000000240 -0.000000647 14 6 -0.000000467 -0.000000158 -0.000000249 15 6 -0.000000826 -0.000000193 -0.000000042 16 6 -0.000001043 -0.000000290 0.000000293 17 6 -0.000001238 -0.000000326 0.000000456 18 6 -0.000001179 -0.000000225 0.000000398 19 6 -0.000001021 -0.000000689 0.000000020 20 6 -0.000000835 -0.000000103 -0.000000190 21 6 -0.000000096 -0.000000017 -0.000000206 22 6 0.000000162 0.000000011 0.000000073 23 6 0.000000631 0.000000197 0.000000348 24 6 0.000000773 0.000000188 0.000000260 25 6 0.000001159 0.000000396 0.000000272 26 6 0.000001427 0.000000446 0.000000468 27 6 0.000001788 0.000000671 0.000000482 28 6 0.000001882 0.000000626 0.000000420 29 6 0.000001605 0.000000469 0.000000325 30 6 0.000001248 0.000000454 0.000000213 31 6 0.000002288 0.000000698 0.000000359 32 1 -0.000001799 -0.000000620 -0.000000922 33 1 -0.000001005 -0.000000353 -0.000000522 34 1 -0.000001065 -0.000000307 0.000000391 35 1 -0.000001431 -0.000000430 0.000000498 36 1 -0.000000064 -0.000000005 -0.000000222 37 1 0.000000789 0.000000246 0.000000433 38 1 0.000001377 0.000000446 0.000000453 39 1 0.000002015 0.000000662 0.000000552 40 1 0.000001691 0.000000528 0.000000185 41 1 0.000001047 0.000000329 0.000000082 42 1 -0.000000527 -0.000000214 -0.000000785 43 1 -0.000000402 -0.000000178 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000033 Search for a local minimum. Step number 123 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 24 25 123 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00097 0.00279 0.00328 0.00519 0.00658 Eigenvalues --- 0.01129 0.01481 0.01556 0.01710 0.01799 Eigenvalues --- 0.01813 0.01851 0.01952 0.02073 0.02078 Eigenvalues --- 0.02106 0.02138 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02329 Eigenvalues --- 0.02406 0.02434 0.02490 0.02507 0.02552 Eigenvalues --- 0.02572 0.03971 0.04877 0.05033 0.05510 Eigenvalues --- 0.05965 0.06338 0.06828 0.07084 0.07526 Eigenvalues --- 0.07750 0.08555 0.09332 0.11392 0.12756 Eigenvalues --- 0.15067 0.15631 0.15787 0.15932 0.15956 Eigenvalues --- 0.15997 0.16007 0.16010 0.16063 0.16089 Eigenvalues --- 0.16235 0.16284 0.19002 0.21499 0.22072 Eigenvalues --- 0.22722 0.23020 0.23238 0.23604 0.23801 Eigenvalues --- 0.23837 0.24158 0.24231 0.24699 0.25012 Eigenvalues --- 0.25129 0.25340 0.25857 0.26321 0.26658 Eigenvalues --- 0.27740 0.28860 0.32099 0.33992 0.34296 Eigenvalues --- 0.34489 0.34580 0.34989 0.35243 0.35357 Eigenvalues --- 0.35368 0.35382 0.35452 0.35559 0.35856 Eigenvalues --- 0.35918 0.36154 0.36408 0.36691 0.40037 Eigenvalues --- 0.40527 0.40976 0.41436 0.42135 0.42621 Eigenvalues --- 0.43321 0.44053 0.44822 0.45745 0.45888 Eigenvalues --- 0.46693 0.46828 0.47071 0.48050 0.48657 Eigenvalues --- 0.49960 0.50719 0.51782 0.52364 0.52598 Eigenvalues --- 0.53436 0.54003 0.54532 0.55830 0.57365 Eigenvalues --- 0.60103 0.67189 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.17838205D-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= 9.68329633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003676 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 -0.00000 0.00000 -0.00000 -0.00000 2.92592 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79257 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 -0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 0.00000 0.00000 -0.00000 -0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 -0.00000 0.00000 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2.09499 A64 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86445 -0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76027 0.00000 0.00000 0.00001 0.00001 -0.76026 D7 1.31328 -0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00001 0.00001 0.08274 D72 -3.11810 0.00000 0.00000 0.00001 0.00001 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00315 D76 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09280 -0.00000 0.00000 -0.00005 -0.00005 -3.09285 D80 0.04960 -0.00000 0.00000 -0.00005 -0.00005 0.04955 D81 0.05907 -0.00000 0.00000 -0.00005 -0.00005 0.05902 D82 -3.08171 -0.00000 0.00000 -0.00005 -0.00005 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.862768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357228 7.722668 2 9 0 -0.350063 7.417845 1.469990 3 9 0 2.952527 10.149518 4.814061 4 8 0 2.730000 5.925610 5.047770 5 1 0 1.785378 5.732425 4.980166 6 7 0 5.158023 6.088400 1.631705 7 7 0 4.905980 8.150196 2.525431 8 7 0 4.745921 7.199259 3.470929 9 7 0 1.882809 7.727773 8.746260 10 7 0 -0.105447 9.146823 15.942418 11 6 0 5.151546 7.433792 1.444378 12 6 0 4.894519 5.980130 2.920720 13 6 0 4.414286 7.548993 4.828285 14 6 0 2.914489 7.317068 5.135128 15 6 0 2.014349 8.094507 4.123227 16 6 0 1.193763 7.391083 3.236263 17 6 0 0.433747 8.105497 2.322852 18 6 0 0.417027 9.501032 2.306735 19 6 0 1.256509 10.198832 3.160292 20 6 0 2.045251 9.486299 4.024104 21 6 0 2.562823 7.842210 6.470925 22 6 0 2.206219 7.121747 7.593399 23 6 0 1.769306 5.504716 9.340529 24 6 0 1.643073 6.851369 9.725534 25 6 0 1.270661 7.321038 11.068370 26 6 0 1.069850 6.427780 12.128659 27 6 0 0.715854 6.893176 13.384860 28 6 0 0.558392 8.268921 13.596042 29 6 0 0.758904 9.171528 12.542651 30 6 0 1.112147 8.695784 11.291342 31 6 0 0.192345 8.753063 14.890453 32 1 0 5.339361 7.900554 0.486714 33 1 0 4.803789 5.067525 3.491685 34 1 0 1.168457 6.308336 3.198772 35 1 0 -0.298972 9.996173 1.650184 36 1 0 2.576858 8.920257 6.596042 37 1 0 1.618862 4.621665 9.947170 38 1 0 1.191240 5.359516 11.987049 39 1 0 0.562112 6.197524 14.202275 40 1 0 0.636613 10.236030 12.709971 41 1 0 1.268640 9.385525 10.469704 42 1 0 4.668217 8.597179 4.970394 43 1 0 4.999003 6.932072 5.514891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060324 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785384 4.951168 4.236217 0.000000 5 H 2.799023 4.440955 4.571711 0.966541 0.000000 6 N 6.810330 5.668561 5.611085 4.194198 4.765883 7 N 6.490828 5.410755 3.612630 4.005729 4.648602 8 N 5.286667 5.479104 3.704631 2.858767 3.632384 9 N 2.601584 7.617472 4.740394 4.200518 4.263142 10 N 9.340414 14.577393 11.584340 11.709369 11.636336 11 C 7.241335 5.501691 4.854443 4.595969 5.169868 12 C 5.541095 5.628257 4.973919 3.035203 3.737570 13 C 4.252240 5.830469 2.983232 2.349546 3.199085 14 C 3.323541 4.909246 2.850842 1.406351 1.951922 15 C 4.525856 3.617732 2.362308 2.463950 2.523134 16 C 5.027742 2.346025 3.632033 2.790913 2.478377 17 C 6.311330 1.347070 4.090036 4.177303 3.810472 18 C 7.048737 2.372390 3.624359 5.064263 4.818922 19 C 6.719210 3.629336 2.369359 4.898385 4.851849 20 C 5.545516 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802960 2.867182 2.393047 2.697773 22 C 1.769256 6.642168 4.177211 2.860999 2.989367 23 C 1.680854 8.372406 6.592656 4.419035 4.366335 24 C 2.560235 8.511610 6.059293 4.890799 4.877582 25 C 3.989376 9.734733 7.067203 6.350158 6.313071 26 C 4.673062 10.798316 8.420164 7.290217 7.217788 27 C 6.051786 11.973954 9.437428 8.631340 8.551614 28 C 6.758064 12.189781 9.294714 9.125784 9.064912 29 C 6.313454 11.265392 8.093180 8.402050 8.370918 30 C 5.006615 10.011501 6.888796 7.019508 7.004690 31 C 8.181813 13.497624 10.540511 10.550478 10.482166 32 H 8.287288 5.793909 5.429617 5.613591 6.125576 33 H 4.976100 6.014436 5.567989 2.730991 3.430521 34 H 4.736626 2.554526 4.532852 2.450243 1.971200 35 H 8.040080 2.585122 4.539369 6.106369 5.797658 36 H 3.755797 6.091019 2.197195 3.374686 3.660570 37 H 2.414109 9.141000 7.660590 5.190282 5.092411 38 H 4.382216 10.826858 8.803295 7.130346 7.041908 39 H 6.736183 12.823118 10.462835 9.411623 9.314505 40 H 7.149969 11.629827 8.228993 9.037218 9.019535 41 H 4.964070 9.353439 5.950249 6.595752 6.614166 42 H 4.915411 6.231114 2.319006 3.301507 4.064194 43 H 3.896831 6.723816 3.877008 2.525776 3.471667 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001966 6.929410 6.025434 0.000000 10 N 15.551674 14.356992 13.522826 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005532 15.516560 12 C 1.320120 2.205804 1.345766 6.786867 14.303574 13 C 3.592297 2.430298 1.440386 4.668069 12.103925 14 C 4.337861 3.386836 2.477414 3.778004 11.369500 15 C 4.484956 3.304176 2.947617 4.639421 12.053804 16 C 4.470676 3.855138 3.565065 5.563112 12.892516 17 C 5.183160 4.477042 4.553481 6.595652 13.669955 18 C 5.880371 4.692897 5.039130 6.838162 13.650286 19 C 5.869756 4.233036 4.611933 6.140149 12.897457 20 C 5.192170 3.494990 3.581922 5.041583 12.115567 21 C 5.764456 4.599148 3.765538 2.377534 9.926272 22 C 6.732217 5.833586 4.842608 1.341995 8.896676 23 C 8.440975 7.955053 6.795876 2.303915 7.769465 24 C 8.857034 8.010930 6.990621 1.335865 6.853910 25 C 10.280156 9.321205 8.355440 2.435642 5.383634 26 C 11.270066 10.483540 9.437424 3.713692 4.829004 27 C 12.590360 11.707453 10.706126 4.855403 3.506361 28 C 13.002177 11.894286 11.008973 5.056412 2.591694 29 C 12.161689 10.889723 10.103578 4.214283 3.508009 30 C 10.792411 9.567237 8.752300 2.829913 4.828921 31 C 14.406692 13.246720 12.391727 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434047 33 H 2.151091 3.232174 2.132621 6.574162 13.991499 34 H 4.291935 4.220772 3.696764 5.770592 13.117941 35 H 6.711916 5.591530 6.048866 7.762738 14.318757 36 H 6.271081 4.752649 4.175284 2.554831 9.726297 37 H 9.155541 8.850870 7.639646 3.340623 7.706705 38 H 11.113045 10.540844 9.409820 4.073036 5.627614 39 H 13.384825 12.610742 11.561554 5.818420 3.488854 40 H 12.663883 11.238463 10.557854 4.853387 3.490808 41 H 10.203360 8.824271 8.115053 2.468928 5.647627 42 H 4.204845 2.496832 2.051490 4.771952 11.978117 43 H 3.976958 3.229451 2.076829 4.559118 11.819216 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317370 3.257534 1.548333 0.000000 15 C 4.177892 3.769879 2.560155 1.561604 0.000000 16 C 4.344735 3.973154 3.596004 2.563604 1.398168 17 C 4.845671 4.977260 4.736200 3.832049 2.395783 18 C 5.237634 5.729019 5.113390 4.359682 2.798106 19 C 5.075541 5.575837 4.446956 3.866968 2.435108 20 C 4.529551 4.650699 3.164205 2.587569 1.395659 21 C 5.668727 4.637683 2.492420 1.477767 2.424079 22 C 6.825159 5.510370 3.564261 2.565715 3.609040 23 C 8.803982 7.155902 5.615633 4.720325 5.829864 24 C 9.012555 7.591867 5.670039 4.785938 5.750572 25 C 10.377630 9.017460 6.990923 6.156748 7.027541 26 C 11.481558 9.980713 8.107887 7.287181 8.231464 27 C 12.749225 11.304561 9.344702 8.548201 9.429057 28 C 13.017582 11.747470 9.605195 8.834267 9.585637 29 C 12.061787 10.948511 8.689412 7.934543 8.580374 30 C 10.717839 9.578540 7.347813 6.561117 7.249646 31 C 14.392050 13.155763 10.978242 10.229297 10.940135 32 H 1.081786 3.132140 4.452932 5.275245 4.931282 33 H 3.148273 1.080315 2.845329 3.366126 4.164425 34 H 4.495503 3.750810 3.837962 2.795648 2.181871 35 H 6.026300 6.686943 6.189008 5.445068 3.883778 36 H 5.947961 5.246321 2.895077 2.195103 2.667038 37 H 9.627325 7.870601 6.525843 5.665651 6.792301 38 H 11.451400 9.813142 8.150443 7.331467 8.366443 39 H 13.614522 12.086790 10.224353 9.433992 10.358318 40 H 12.455952 11.492253 9.143957 8.431328 8.956363 41 H 10.017122 9.040513 6.715173 5.953573 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830792 43 H 4.104153 2.765290 1.092663 2.153519 3.492298 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809478 2.400061 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541311 4.669989 4.969568 4.268538 2.992965 22 C 4.481322 5.646954 6.067210 5.479311 4.284494 23 C 6.414959 7.602340 8.202041 7.777727 6.647822 24 C 6.527160 7.604934 7.972609 7.379523 6.293720 25 C 7.832798 8.820425 9.069031 8.415439 7.410131 26 C 8.945280 9.968612 10.312190 9.730740 8.717211 27 C 10.172037 11.131816 11.384861 10.759250 9.803843 28 C 10.416301 11.275063 11.357224 10.635638 9.762928 29 C 9.485144 10.280392 10.246924 9.451542 8.620872 30 C 8.160466 9.013461 9.047364 8.270065 7.369420 31 C 11.776162 12.586589 12.607931 11.866734 11.047554 32 H 5.000556 5.241989 5.486654 5.394421 5.087128 33 H 4.300750 5.449102 6.348525 6.246866 5.236274 34 H 1.083692 2.129982 3.399071 3.891683 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942010 4.849423 4.837388 3.896467 2.686610 37 H 7.272322 8.465921 9.144883 8.791918 7.676535 38 H 8.983514 10.075262 10.557463 10.066523 9.009338 39 H 11.048846 12.032354 12.346583 11.765121 10.798654 40 H 9.907335 10.605308 10.431479 9.569850 8.831231 41 H 7.503738 8.288952 8.208085 7.354531 6.493000 42 H 4.066166 5.018163 5.097514 4.181090 2.926764 43 H 4.459001 5.692768 6.155187 5.497466 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019929 4.726680 3.019098 2.506596 1.400874 27 C 7.219034 5.984517 4.403883 3.775201 2.420124 28 C 7.413981 6.329539 5.216946 4.262255 2.791941 29 C 6.472023 5.549002 4.971922 3.755136 2.420685 30 C 5.105827 4.165257 3.797426 2.476995 1.401702 31 C 8.794162 7.743635 6.621195 5.691875 4.221585 32 H 6.597222 7.805645 9.842529 10.005955 11.351722 33 H 4.647223 5.271742 6.603651 7.213397 8.658376 34 H 3.873502 4.588174 6.223183 6.566489 7.935149 35 H 6.005744 7.061169 9.142886 8.881025 9.915761 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831900 3.483624 1.081862 2.240823 2.943628 38 H 6.202631 4.841466 2.712804 2.746675 2.167451 39 H 8.153626 6.872737 5.057062 4.651580 3.403775 40 H 6.954592 6.192070 5.917894 4.623392 3.405004 41 H 4.477384 3.778475 4.072638 2.667571 2.149537 42 H 2.693372 3.888250 6.088111 5.900060 7.096283 43 H 2.770799 3.486519 5.206131 5.385007 6.700221 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429414 1.401618 0.000000 30 C 2.418002 2.790924 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487301 13.738769 13.958790 12.959228 11.629347 33 H 9.507362 10.859057 11.417984 10.729582 9.360937 34 H 8.931231 10.212897 10.598080 9.781293 8.437581 35 H 11.153723 12.180356 12.100495 10.974743 9.830269 36 H 6.252469 7.325329 7.314263 6.223364 4.923577 37 H 2.884850 4.218163 5.267005 5.308230 4.319954 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300319 9.451351 9.560346 8.541176 7.253257 43 H 7.709377 8.960094 9.317253 8.507822 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836687 4.164461 0.000000 34 H 11.984361 5.223682 3.852408 0.000000 35 H 13.307571 6.126669 7.329451 4.260471 0.000000 36 H 8.631982 6.781969 5.425845 4.510784 5.821468 37 H 6.598443 10.681454 7.212201 6.970553 10.069926 38 H 4.576430 12.486852 9.236178 8.839377 11.426727 39 H 2.672283 14.623236 11.575209 11.020754 13.142534 40 H 2.674148 13.303319 11.360264 10.304006 11.101879 41 H 4.593630 10.882830 8.935052 7.895922 8.978543 42 H 10.884177 4.586840 3.829284 4.541560 6.136280 43 H 10.692107 5.131896 2.758261 4.519573 7.238316 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607705 2.210970 0.000000 39 H 8.326300 4.658967 2.450569 0.000000 40 H 6.547972 6.333955 4.960909 4.306049 0.000000 41 H 4.114993 4.805212 4.303147 4.959296 2.478228 42 H 2.668500 7.061981 8.473799 10.384896 8.879229 43 H 3.314899 6.033940 7.672081 9.782444 9.039677 41 42 43 41 H 0.000000 42 H 6.513143 0.000000 43 H 6.669724 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167485 0.0585085 0.0553872 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 2805.6471651982 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2090 674. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0070 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 0.000000168 0.000000095 0.000000230 2 9 -0.000001548 -0.000000449 0.000000693 3 9 -0.000000531 -0.000000201 -0.000000454 4 8 -0.000000547 -0.000000169 -0.000000045 5 1 -0.000000562 -0.000000149 0.000000265 6 7 -0.000001495 -0.000000522 -0.000000680 7 7 -0.000001232 -0.000000409 -0.000000880 8 7 -0.000000929 -0.000000390 -0.000000684 9 7 0.000000517 0.000000076 0.000000110 10 7 0.000002561 0.000000833 0.000000508 11 6 -0.000001534 -0.000000512 -0.000000812 12 6 -0.000001178 -0.000000432 -0.000000650 13 6 -0.000000604 -0.000000181 -0.000000576 14 6 -0.000000559 -0.000000217 -0.000000099 15 6 -0.000000697 -0.000000252 0.000000063 16 6 -0.000001032 -0.000000337 0.000000274 17 6 -0.000001319 -0.000000391 0.000000426 18 6 -0.000001313 -0.000000507 0.000000229 19 6 -0.000000965 0.000000013 0.000000056 20 6 -0.000000756 -0.000000350 -0.000000046 21 6 -0.000000144 -0.000000075 -0.000000063 22 6 0.000000222 0.000000116 -0.000000046 23 6 0.000000648 0.000000233 0.000000263 24 6 0.000000744 0.000000332 0.000000199 25 6 0.000001178 0.000000363 0.000000275 26 6 0.000001465 0.000000501 0.000000337 27 6 0.000001825 0.000000543 0.000000443 28 6 0.000001890 0.000000622 0.000000381 29 6 0.000001608 0.000000548 0.000000211 30 6 0.000001254 0.000000345 0.000000176 31 6 0.000002250 0.000000757 0.000000509 32 1 -0.000001792 -0.000000624 -0.000000921 33 1 -0.000001010 -0.000000339 -0.000000519 34 1 -0.000001072 -0.000000313 0.000000389 35 1 -0.000001450 -0.000000398 0.000000460 36 1 -0.000000059 -0.000000073 -0.000000240 37 1 0.000000808 0.000000300 0.000000404 38 1 0.000001401 0.000000473 0.000000469 39 1 0.000002028 0.000000663 0.000000592 40 1 0.000001665 0.000000541 0.000000204 41 1 0.000001019 0.000000325 0.000000100 42 1 -0.000000513 -0.000000213 -0.000000803 43 1 -0.000000412 -0.000000178 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000034 Search for a local minimum. Step number 124 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 25 124 DE= 0.00D+00 DEPred=-6.86D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.48415318D-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= 8.43937249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005332 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92592 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79257 -0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 -0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84590 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13924 A32 2.07057 -0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99482 A53 2.10054 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18778 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13749 D5 -2.86445 0.00000 0.00000 -0.00000 -0.00000 -2.86445 D6 -0.76026 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 0.00000 0.00000 0.00000 0.00000 -3.13657 D18 3.10575 0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41289 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 -0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08018 0.00000 0.00000 0.00001 0.00001 -3.08018 D28 -0.00794 -0.00000 0.00000 -0.00000 -0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14859 -0.00000 0.00000 -0.00001 -0.00001 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97063 D32 -3.01500 -0.00000 0.00000 -0.00001 -0.00001 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00001 -0.00001 -3.04479 D34 1.11920 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00001 -0.00001 -0.92519 D36 -0.95400 -0.00000 0.00000 -0.00001 -0.00001 -0.95400 D37 -3.07320 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 D39 -0.04180 0.00000 0.00000 -0.00001 -0.00001 -0.04181 D40 -3.12764 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00508 -0.00000 0.00000 -0.00001 -0.00001 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00001 -0.00001 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00001 -0.00001 1.01770 D45 0.10054 0.00000 0.00000 0.00001 0.00001 0.10055 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D47 -1.94696 0.00000 0.00000 0.00001 0.00001 -1.94695 D48 1.20172 0.00000 0.00000 0.00001 0.00001 1.20173 D49 2.23851 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89600 0.00000 0.00000 0.00001 0.00001 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03408 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05394 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00001 -0.00001 0.08274 D72 -3.11809 -0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 0.00001 0.00001 -3.13210 D78 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09278 D80 0.04955 0.00000 0.00000 0.00007 0.00007 0.04962 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.236429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200599 5.357233 7.722660 2 9 0 -0.350035 7.417882 1.469945 3 9 0 2.952529 10.149523 4.814068 4 8 0 2.729966 5.925617 5.047765 5 1 0 1.785342 5.732440 4.980155 6 7 0 5.158025 6.088369 1.631730 7 7 0 4.905992 8.150172 2.525443 8 7 0 4.745914 7.199240 3.470944 9 7 0 1.882793 7.727778 8.746259 10 7 0 -0.105413 9.146807 15.942436 11 6 0 5.151563 7.433760 1.444396 12 6 0 4.894506 5.980107 2.920742 13 6 0 4.414270 7.548983 4.828296 14 6 0 2.914468 7.317073 5.135126 15 6 0 2.014346 8.094521 4.123216 16 6 0 1.193767 7.391104 3.236239 17 6 0 0.433768 8.105526 2.322820 18 6 0 0.417059 9.501061 2.306705 19 6 0 1.256534 10.198854 3.160275 20 6 0 2.045259 9.486313 4.024097 21 6 0 2.562800 7.842216 6.470922 22 6 0 2.206194 7.121752 7.593395 23 6 0 1.769283 5.504719 9.340524 24 6 0 1.643061 6.851372 9.725533 25 6 0 1.270659 7.321038 11.068373 26 6 0 1.069941 6.427783 12.128682 27 6 0 0.715954 6.893175 13.384886 28 6 0 0.558409 8.268913 13.596052 29 6 0 0.758828 9.171517 12.542642 30 6 0 1.112064 8.695777 11.291329 31 6 0 0.192371 8.753050 14.890468 32 1 0 5.339393 7.900516 0.486732 33 1 0 4.803761 5.067506 3.491710 34 1 0 1.168454 6.308357 3.198745 35 1 0 -0.298926 9.996209 1.650144 36 1 0 2.576839 8.920262 6.596040 37 1 0 1.618833 4.621669 9.947164 38 1 0 1.191403 5.359525 11.987084 39 1 0 0.562285 6.197525 14.202318 40 1 0 0.636473 10.236014 12.709949 41 1 0 1.268486 9.385515 10.469675 42 1 0 4.668208 8.597167 4.970402 43 1 0 4.998976 6.932060 5.514909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060344 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785382 4.951167 4.236217 0.000000 5 H 2.799027 4.440960 4.571709 0.966541 0.000000 6 N 6.810313 5.668554 5.611101 4.194193 4.765882 7 N 6.490818 5.410743 3.612648 4.005726 4.648601 8 N 5.286654 5.479097 3.704643 2.858763 3.632383 9 N 2.601584 7.617500 4.740392 4.200517 4.263145 10 N 9.340412 14.577449 11.584345 11.709369 11.636343 11 C 7.241323 5.501680 4.854462 4.595965 5.169867 12 C 5.541076 5.628252 4.973930 3.035198 3.737569 13 C 4.252229 5.830464 2.983236 2.349546 3.199086 14 C 3.323539 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362308 2.463949 2.523135 16 C 5.027755 2.346025 3.632033 2.790912 2.478381 17 C 6.311346 1.347070 4.090036 4.177302 3.810475 18 C 7.048752 2.372390 3.624360 5.064262 4.818925 19 C 6.719220 3.629337 2.369359 4.898385 4.851851 20 C 5.545521 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802967 2.867180 2.393046 2.697773 22 C 1.769257 6.642187 4.177209 2.860998 2.989369 23 C 1.680854 8.372438 6.592654 4.419033 4.366341 24 C 2.560235 8.511645 6.059290 4.890798 4.877588 25 C 3.989375 9.734775 7.067202 6.350157 6.313077 26 C 4.673060 10.798393 8.420158 7.290215 7.217807 27 C 6.051784 11.974033 9.437425 8.631338 8.551631 28 C 6.758062 12.189832 9.294717 9.125783 9.064918 29 C 6.313453 11.265408 8.093187 8.402050 8.370913 30 C 5.006614 10.011510 6.888802 7.019508 7.004683 31 C 8.181811 13.497678 10.540515 10.550478 10.482173 32 H 8.287278 5.793896 5.429639 5.613587 6.125576 33 H 4.976076 6.014434 5.567997 2.730987 3.430519 34 H 4.736641 2.554526 4.532851 2.450241 1.971206 35 H 8.040098 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091025 2.197191 3.374686 3.660568 37 H 2.414110 9.141034 7.660587 5.190281 5.092418 38 H 4.382213 10.826960 8.803284 7.130342 7.041937 39 H 6.736180 12.823218 10.462829 9.411621 9.314529 40 H 7.149968 11.629822 8.229006 9.037218 9.019523 41 H 4.964070 9.353413 5.950261 6.595752 6.614146 42 H 4.915404 6.231106 2.319009 3.301507 4.064194 43 H 3.896813 6.723814 3.877008 2.525778 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929408 6.025426 0.000000 10 N 15.551661 14.356990 13.522815 7.599446 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786856 14.303556 13 C 3.592297 2.430298 1.440386 4.668060 12.103913 14 C 4.337862 3.386837 2.477414 3.778004 11.369502 15 C 4.484960 3.304178 2.947618 4.639432 12.053823 16 C 4.470673 3.855130 3.565060 5.563131 12.892549 17 C 5.183159 4.477034 4.553477 6.595676 13.670001 18 C 5.880376 4.692896 5.039129 6.838185 13.650335 19 C 5.869768 4.233043 4.611938 6.140166 12.897494 20 C 5.192182 3.495000 3.581929 5.041593 12.115588 21 C 5.764456 4.599151 3.765537 2.377534 9.926274 22 C 6.732209 5.833583 4.842601 1.341995 8.896677 23 C 8.440956 7.955042 6.795860 2.303915 7.769462 24 C 8.857020 8.010923 6.990608 1.335865 6.853909 25 C 10.280142 9.321199 8.355427 2.435643 5.383633 26 C 11.270033 10.483516 9.437391 3.713691 4.829004 27 C 12.590329 11.707432 10.706096 4.855403 3.506361 28 C 13.002163 11.894283 11.008961 5.056413 2.591694 29 C 12.161692 10.889738 10.103585 4.214286 3.508009 30 C 10.792416 9.567253 8.752309 2.829916 4.828921 31 C 14.406679 13.246718 12.391715 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955317 16.434048 33 H 2.151091 3.232174 2.132621 6.574146 13.991472 34 H 4.291924 4.220759 3.696753 5.770610 13.117972 35 H 6.711920 5.591527 6.048864 7.762765 14.318818 36 H 6.271085 4.752657 4.175288 2.554831 9.726301 37 H 9.155520 8.850858 7.639630 3.340622 7.706697 38 H 11.112995 10.540803 9.409768 4.073031 5.627615 39 H 13.384783 12.610710 11.561512 5.818418 3.488854 40 H 12.663899 11.238492 10.557875 4.853391 3.490808 41 H 10.203381 8.824305 8.115082 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978109 43 H 3.976958 3.229450 2.076829 4.559099 11.819188 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317372 3.257533 1.548333 0.000000 15 C 4.177896 3.769882 2.560153 1.561603 0.000000 16 C 4.344729 3.973150 3.596000 2.563604 1.398168 17 C 4.845667 4.977259 4.736196 3.832048 2.395783 18 C 5.237637 5.729022 5.113388 4.359681 2.798106 19 C 5.075553 5.575845 4.446955 3.866968 2.435109 20 C 4.529564 4.650707 3.164206 2.587569 1.395659 21 C 5.668729 4.637680 2.492418 1.477767 2.424083 22 C 6.825155 5.510359 3.564253 2.565714 3.609048 23 C 8.803969 7.155880 5.615619 4.720323 5.829874 24 C 9.012547 7.591849 5.670026 4.785937 5.750584 25 C 10.377622 9.017441 6.990909 6.156747 7.027556 26 C 11.481533 9.980674 8.107852 7.287176 8.231488 27 C 12.749202 11.304525 9.344670 8.548198 9.429081 28 C 13.017576 11.747451 9.605182 8.834268 9.585655 29 C 12.061799 10.948511 8.689420 7.934547 8.580383 30 C 10.717851 9.578541 7.347823 6.561122 7.249652 31 C 14.392045 13.155745 10.978229 10.229298 10.940154 32 H 1.081786 3.132140 4.452932 5.275247 4.931287 33 H 3.148273 1.080315 2.845329 3.366125 4.164428 34 H 4.495490 3.750800 3.837956 2.795646 2.181870 35 H 6.026301 6.686945 6.189005 5.445068 3.883778 36 H 5.947968 5.246323 2.895078 2.195103 2.667040 37 H 9.627311 7.870578 6.525830 5.665650 6.792312 38 H 11.451357 9.813086 8.150389 7.331458 8.366471 39 H 13.614489 12.086743 10.224310 9.433987 10.358347 40 H 12.455977 11.492265 9.143979 8.431336 8.956367 41 H 10.017151 9.040532 6.715205 5.953581 6.519242 42 H 3.744311 3.331864 1.087828 2.177472 2.830788 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669995 4.969575 4.268542 2.992968 22 C 4.481336 5.646970 6.067225 5.479322 4.284500 23 C 6.414980 7.602366 8.202065 7.777744 6.647831 24 C 6.527183 7.604962 7.972637 7.379543 6.293731 25 C 7.832825 8.820459 9.069066 8.415464 7.410144 26 C 8.945326 9.968674 10.312251 9.730782 8.717233 27 C 10.172083 11.131879 11.384925 10.759294 9.803866 28 C 10.416331 11.275105 11.357268 10.635671 9.762946 29 C 9.485156 10.280407 10.246942 9.451558 8.620882 30 C 8.160473 9.013469 9.047374 8.270075 7.369427 31 C 11.776194 12.586633 12.607978 11.866769 11.047574 32 H 5.000550 5.241985 5.486658 5.394435 5.087142 33 H 4.300748 5.449102 6.348528 6.246872 5.236280 34 H 1.083692 2.129983 3.399071 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849428 4.837393 3.896470 2.686611 37 H 7.272343 8.465948 9.144908 8.791935 7.676544 38 H 8.983574 10.075343 10.557540 10.066573 9.009362 39 H 11.048904 12.032433 12.346661 11.765174 10.798681 40 H 9.907334 10.605306 10.431481 9.569855 8.831238 41 H 7.503723 8.288931 8.208067 7.354522 6.492998 42 H 4.066159 5.018156 5.097507 4.181086 2.926762 43 H 4.458999 5.692766 6.155185 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524228 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019925 4.726678 3.019097 2.506595 1.400874 27 C 7.219032 5.984516 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791940 29 C 6.472028 5.549004 4.971919 3.755135 2.420684 30 C 5.105833 4.165260 3.797423 2.476995 1.401702 31 C 8.794164 7.743635 6.621192 5.691875 4.221585 32 H 6.597226 7.805643 9.842518 10.005949 11.351718 33 H 4.647217 5.271727 6.603624 7.213374 8.658351 34 H 3.873507 4.588187 6.223205 6.566512 7.935175 35 H 6.005752 7.061187 9.142916 8.881059 9.915804 36 H 1.085373 2.089673 4.455365 3.866002 4.925991 37 H 4.831900 3.483624 1.081862 2.240822 2.943624 38 H 6.202623 4.841461 2.712804 2.746673 2.167451 39 H 8.153622 6.872735 5.057060 4.651580 3.403775 40 H 6.954601 6.192074 5.917891 4.623392 3.405004 41 H 4.477394 3.778480 4.072636 2.667571 2.149537 42 H 2.693373 3.888246 6.088101 5.900050 7.096273 43 H 2.770793 3.486505 5.206107 5.384982 6.700194 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487279 13.738751 13.958789 12.959243 11.629362 33 H 9.507316 10.859013 11.417958 10.729575 9.360932 34 H 8.931278 10.212944 10.598109 9.781303 8.437586 35 H 11.153798 12.180434 12.100549 10.974765 9.830282 36 H 6.252465 7.325327 7.314266 6.223373 4.923586 37 H 2.884848 4.218158 5.266998 5.308222 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300285 9.451320 9.560337 8.541191 7.253275 43 H 7.709319 8.960040 9.317225 8.507823 7.182326 31 32 33 34 35 31 C 0.000000 32 H 15.319473 0.000000 33 H 12.836661 4.164461 0.000000 34 H 11.984392 5.223669 3.852401 0.000000 35 H 13.307629 6.126671 7.329454 4.260472 0.000000 36 H 8.631986 6.781978 5.425844 4.510787 5.821474 37 H 6.598436 10.681441 7.212173 6.970575 10.069956 38 H 4.576431 12.486815 9.236113 8.839440 11.426821 39 H 2.672284 14.623208 11.575154 11.020813 13.142631 40 H 2.674148 13.303347 11.360269 10.304003 11.101881 41 H 4.593631 10.882861 8.935065 7.895906 8.978522 42 H 10.884169 4.586840 3.829284 4.541552 6.136273 43 H 10.692079 5.131896 2.758262 4.519570 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607695 2.210972 0.000000 39 H 8.326295 4.658964 2.450570 0.000000 40 H 6.547985 6.333946 4.960910 4.306049 0.000000 41 H 4.115009 4.805205 4.303146 4.959296 2.478228 42 H 2.668504 7.061971 8.473743 10.384852 8.879262 43 H 3.314896 6.033917 7.671996 9.782373 9.039698 41 42 43 41 H 0.000000 42 H 6.513188 0.000000 43 H 6.669761 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6467102425 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000075 0.000043 -0.000025 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1951 1834. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0070 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 0.000000210 0.000000042 0.000000187 2 9 -0.000001518 -0.000000420 0.000000722 3 9 -0.000000590 -0.000000213 -0.000000451 4 8 -0.000000553 -0.000000166 0.000000011 5 1 -0.000000597 -0.000000164 0.000000282 6 7 -0.000001584 -0.000000529 -0.000000711 7 7 -0.000001121 -0.000000387 -0.000000800 8 7 -0.000001106 -0.000000336 -0.000000742 9 7 0.000000502 0.000000151 0.000000090 10 7 0.000002576 0.000000822 0.000000472 11 6 -0.000001576 -0.000000544 -0.000000795 12 6 -0.000001001 -0.000000407 -0.000000603 13 6 -0.000000582 -0.000000262 -0.000000620 14 6 -0.000000529 -0.000000153 -0.000000245 15 6 -0.000000768 -0.000000286 0.000000005 16 6 -0.000001040 -0.000000295 0.000000291 17 6 -0.000001268 -0.000000367 0.000000462 18 6 -0.000001281 -0.000000389 0.000000342 19 6 -0.000001023 -0.000000285 0.000000014 20 6 -0.000000690 -0.000000235 -0.000000158 21 6 -0.000000107 -0.000000014 -0.000000168 22 6 0.000000150 0.000000038 0.000000071 23 6 0.000000642 0.000000235 0.000000275 24 6 0.000000834 0.000000263 0.000000212 25 6 0.000001150 0.000000377 0.000000245 26 6 0.000001436 0.000000496 0.000000402 27 6 0.000001809 0.000000529 0.000000445 28 6 0.000001903 0.000000602 0.000000356 29 6 0.000001632 0.000000541 0.000000212 30 6 0.000001259 0.000000387 0.000000201 31 6 0.000002226 0.000000771 0.000000564 32 1 -0.000001803 -0.000000619 -0.000000918 33 1 -0.000001004 -0.000000348 -0.000000536 34 1 -0.000001063 -0.000000304 0.000000384 35 1 -0.000001419 -0.000000403 0.000000485 36 1 -0.000000070 -0.000000023 -0.000000226 37 1 0.000000791 0.000000280 0.000000390 38 1 0.000001363 0.000000472 0.000000489 39 1 0.000002016 0.000000667 0.000000583 40 1 0.000001677 0.000000545 0.000000206 41 1 0.000001035 0.000000332 0.000000103 42 1 -0.000000536 -0.000000218 -0.000000784 43 1 -0.000000380 -0.000000185 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 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 125 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 125 DE= -1.96D-11 DEPred=-1.24D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.28915217D-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= 8.43937247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 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 3.34341 0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 -0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95703 A23 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 0.00000 0.00000 -0.00000 -0.00000 1.84590 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13924 0.00000 0.00000 0.00000 0.00000 2.13924 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 -0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A54 2.18777 0.00000 0.00000 0.00000 0.00000 2.18778 A55 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 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0.10055 -0.00000 0.00000 -0.00000 -0.00000 0.10055 D46 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23852 -0.00000 0.00000 -0.00000 -0.00000 2.23852 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D77 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04962 -0.00000 0.00000 -0.00004 -0.00004 0.04958 D81 0.05910 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-0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.379508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357230 7.722666 2 9 0 -0.350045 7.417861 1.469963 3 9 0 2.952524 10.149520 4.814065 4 8 0 2.729982 5.925613 5.047768 5 1 0 1.785359 5.732432 4.980162 6 7 0 5.158023 6.088389 1.631717 7 7 0 4.905985 8.150187 2.525439 8 7 0 4.745916 7.199252 3.470937 9 7 0 1.882801 7.727775 8.746260 10 7 0 -0.105429 9.146817 15.942428 11 6 0 5.151553 7.433781 1.444388 12 6 0 4.894512 5.980121 2.920730 13 6 0 4.414277 7.548987 4.828292 14 6 0 2.914477 7.317070 5.135127 15 6 0 2.014347 8.094512 4.123221 16 6 0 1.193766 7.391092 3.236249 17 6 0 0.433759 8.105509 2.322833 18 6 0 0.417043 9.501044 2.306717 19 6 0 1.256521 10.198842 3.160282 20 6 0 2.045254 9.486304 4.024099 21 6 0 2.562809 7.842213 6.470923 22 6 0 2.206206 7.121749 7.593398 23 6 0 1.769298 5.504717 9.340528 24 6 0 1.643068 6.851370 9.725535 25 6 0 1.270661 7.321038 11.068372 26 6 0 1.069890 6.427781 12.128670 27 6 0 0.715898 6.893175 13.384872 28 6 0 0.558401 8.268918 13.596047 29 6 0 0.758873 9.171523 12.542648 30 6 0 1.112113 8.695781 11.291337 31 6 0 0.192359 8.753058 14.890461 32 1 0 5.339375 7.900542 0.486725 33 1 0 4.803775 5.067517 3.491695 34 1 0 1.168457 6.308344 3.198757 35 1 0 -0.298947 9.996188 1.650160 36 1 0 2.576844 8.920259 6.596040 37 1 0 1.618854 4.621667 9.947169 38 1 0 1.191309 5.359520 11.987064 39 1 0 0.562187 6.197524 14.202294 40 1 0 0.636555 10.236023 12.709963 41 1 0 1.268575 9.385521 10.469693 42 1 0 4.668211 8.597172 4.970401 43 1 0 4.998988 6.932064 5.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060338 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799025 4.440959 4.571710 0.966541 0.000000 6 N 6.810322 5.668551 5.611091 4.194197 4.765885 7 N 6.490822 5.410747 3.612637 4.005729 4.648603 8 N 5.286660 5.479098 3.704636 2.858766 3.632385 9 N 2.601584 7.617489 4.740392 4.200517 4.263143 10 N 9.340413 14.577426 11.584341 11.709369 11.636338 11 C 7.241329 5.501681 4.854450 4.595969 5.169870 12 C 5.541086 5.628251 4.973923 3.035202 3.737572 13 C 4.252232 5.830466 2.983235 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525861 3.617732 2.362308 2.463949 2.523135 16 C 5.027751 2.346025 3.632033 2.790912 2.478380 17 C 6.311341 1.347070 4.090036 4.177303 3.810475 18 C 7.048747 2.372390 3.624359 5.064262 4.818924 19 C 6.719217 3.629337 2.369359 4.898385 4.851851 20 C 5.545520 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802965 2.867180 2.393047 2.697772 22 C 1.769256 6.642180 4.177209 2.860999 2.989367 23 C 1.680854 8.372427 6.592654 4.419034 4.366338 24 C 2.560235 8.511632 6.059290 4.890798 4.877585 25 C 3.989375 9.734758 7.067201 6.350157 6.313073 26 C 4.673061 10.798356 8.420160 7.290216 7.217796 27 C 6.051785 11.973996 9.437426 8.631339 8.551621 28 C 6.758063 12.189811 9.294714 9.125783 9.064914 29 C 6.313454 11.265407 8.093181 8.402049 8.370915 30 C 5.006614 10.011512 6.888797 7.019508 7.004687 31 C 8.181812 13.497656 10.540511 10.550478 10.482169 32 H 8.287283 5.793897 5.429625 5.613590 6.125578 33 H 4.976089 6.014431 5.567993 2.730991 3.430522 34 H 4.736637 2.554526 4.532851 2.450242 1.971205 35 H 8.040093 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091022 2.197192 3.374686 3.660568 37 H 2.414109 9.141022 7.660587 5.190281 5.092414 38 H 4.382215 10.826909 8.803289 7.130344 7.041920 39 H 6.736182 12.823169 10.462831 9.411622 9.314515 40 H 7.149969 11.629833 8.228997 9.037217 9.019529 41 H 4.964070 9.353435 5.950253 6.595752 6.614157 42 H 4.915404 6.231110 2.319009 3.301507 4.064194 43 H 3.896819 6.723814 3.877009 2.525776 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001962 6.929407 6.025429 0.000000 10 N 15.551667 14.356989 13.522819 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516556 12 C 1.320120 2.205804 1.345766 6.786862 14.303565 13 C 3.592297 2.430298 1.440386 4.668063 12.103917 14 C 4.337861 3.386836 2.477414 3.778004 11.369501 15 C 4.484955 3.304176 2.947616 4.639428 12.053814 16 C 4.470670 3.855132 3.565060 5.563124 12.892535 17 C 5.183154 4.477036 4.553476 6.595667 13.669982 18 C 5.880368 4.692893 5.039127 6.838175 13.650314 19 C 5.869757 4.233037 4.611934 6.140159 12.897477 20 C 5.192172 3.494993 3.581924 5.041589 12.115578 21 C 5.764456 4.599148 3.765537 2.377534 9.926273 22 C 6.732213 5.833583 4.842604 1.341995 8.896677 23 C 8.440966 7.955046 6.795867 2.303915 7.769464 24 C 8.857027 8.010925 6.990613 1.335865 6.853910 25 C 10.280149 9.321200 8.355432 2.435642 5.383634 26 C 11.270051 10.483527 9.437408 3.713691 4.829004 27 C 12.590346 11.707441 10.706112 4.855403 3.506361 28 C 13.002170 11.894282 11.008966 5.056412 2.591694 29 C 12.161688 10.889727 10.103579 4.214284 3.508009 30 C 10.792412 9.567241 8.752302 2.829914 4.828922 31 C 14.406685 13.246716 12.391720 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955315 16.434045 33 H 2.151091 3.232174 2.132621 6.574155 13.991487 34 H 4.291926 4.220764 3.696757 5.770603 13.117960 35 H 6.711911 5.591525 6.048862 7.762754 14.318792 36 H 6.271083 4.752652 4.175285 2.554831 9.726298 37 H 9.155531 8.850862 7.639637 3.340623 7.706702 38 H 11.113024 10.540825 9.409796 4.073034 5.627615 39 H 13.384806 12.610726 11.561534 5.818419 3.488854 40 H 12.663888 11.238472 10.557861 4.853388 3.490808 41 H 10.203367 8.824283 8.115063 2.468930 5.647627 42 H 4.204845 2.496832 2.051490 4.771947 11.978110 43 H 3.976958 3.229451 2.076829 4.559108 11.819202 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177891 3.769879 2.560154 1.561603 0.000000 16 C 4.344729 3.973149 3.596001 2.563604 1.398168 17 C 4.845664 4.977256 4.736197 3.832048 2.395783 18 C 5.237630 5.729017 5.113389 4.359681 2.798106 19 C 5.075542 5.575838 4.446956 3.866968 2.435109 20 C 4.529554 4.650701 3.164205 2.587569 1.395659 21 C 5.668727 4.637682 2.492419 1.477767 2.424082 22 C 6.825156 5.510365 3.564256 2.565715 3.609045 23 C 8.803975 7.155891 5.615624 4.720324 5.829870 24 C 9.012550 7.591859 5.670031 4.785937 5.750580 25 C 10.377625 9.017451 6.990914 6.156747 7.027550 26 C 11.481546 9.980696 8.107870 7.287179 8.231476 27 C 12.749214 11.304545 9.344686 8.548200 9.429070 28 C 13.017578 11.747461 9.605187 8.834267 9.585647 29 C 12.061790 10.948510 8.689413 7.934544 8.580380 30 C 10.717842 9.578539 7.347815 6.561119 7.249651 31 C 14.392046 13.155755 10.978234 10.229297 10.940145 32 H 1.081786 3.132140 4.452932 5.275246 4.931282 33 H 3.148273 1.080315 2.845329 3.366126 4.164425 34 H 4.495494 3.750802 3.837958 2.795647 2.181871 35 H 6.026294 6.686940 6.189006 5.445068 3.883778 36 H 5.947963 5.246322 2.895078 2.195103 2.667039 37 H 9.627318 7.870590 6.525834 5.665650 6.792308 38 H 11.451381 9.813118 8.150418 7.331463 8.366457 39 H 13.614507 12.086769 10.224332 9.433990 10.358333 40 H 12.455960 11.492257 9.143964 8.431331 8.956367 41 H 10.017132 9.040520 6.715184 5.953576 6.519247 42 H 3.744311 3.331864 1.087828 2.177471 2.830791 43 H 4.104153 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366577 1.369668 0.000000 21 C 3.541314 4.669993 4.969572 4.268541 2.992967 22 C 4.481331 5.646965 6.067219 5.479318 4.284498 23 C 6.414973 7.602357 8.202056 7.777737 6.647827 24 C 6.527174 7.604951 7.972626 7.379535 6.293727 25 C 7.832814 8.820445 9.069051 8.415453 7.410138 26 C 8.945304 9.968644 10.312222 9.730761 8.717222 27 C 10.172061 11.131849 11.384894 10.759273 9.803855 28 C 10.416319 11.275088 11.357249 10.635656 9.762938 29 C 9.485154 10.280404 10.246938 9.451553 8.620878 30 C 8.160474 9.013471 9.047374 8.270073 7.369425 31 C 11.776181 12.586615 12.607957 11.866754 11.047565 32 H 5.000550 5.241982 5.486650 5.394422 5.087130 33 H 4.300746 5.449098 6.348523 6.246867 5.236275 34 H 1.083692 2.129982 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942012 4.849426 4.837390 3.896468 2.686610 37 H 7.272336 8.465938 9.144899 8.791929 7.676541 38 H 8.983544 10.075302 10.557502 10.066548 9.009350 39 H 11.048876 12.032394 12.346622 11.765147 10.798667 40 H 9.907339 10.605314 10.431486 9.569856 8.831236 41 H 7.503736 8.288949 8.208083 7.354531 6.493001 42 H 4.066163 5.018160 5.097511 4.181089 2.926764 43 H 4.458999 5.692766 6.155186 5.497466 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555994 1.470540 0.000000 26 C 6.019927 4.726679 3.019098 2.506595 1.400874 27 C 7.219033 5.984516 4.403883 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262255 2.791941 29 C 6.472024 5.549003 4.971921 3.755135 2.420685 30 C 5.105829 4.165258 3.797425 2.476995 1.401702 31 C 8.794163 7.743635 6.621194 5.691875 4.221585 32 H 6.597223 7.805643 9.842523 10.005951 11.351718 33 H 4.647221 5.271736 6.603639 7.213387 8.658365 34 H 3.873505 4.588183 6.223197 6.566503 7.935165 35 H 6.005749 7.061181 9.142905 8.881046 9.915786 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943627 38 H 6.202628 4.841464 2.712804 2.746674 2.167451 39 H 8.153624 6.872736 5.057061 4.651580 3.403776 40 H 6.954595 6.192071 5.917893 4.623392 3.405004 41 H 4.477388 3.778477 4.072637 2.667571 2.149537 42 H 2.693371 3.888246 6.088102 5.900052 7.096275 43 H 2.770797 3.486511 5.206116 5.384993 6.700207 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487290 13.738760 13.958787 12.959232 11.629351 33 H 9.507342 10.859039 11.417973 10.729579 9.360934 34 H 8.931256 10.212922 10.598098 9.781302 8.437588 35 H 11.153762 12.180397 12.100526 10.974760 9.830282 36 H 6.252468 7.325328 7.314264 6.223368 4.923580 37 H 2.884849 4.218161 5.267002 5.308227 4.319952 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397043 3.874985 3.394885 2.145399 1.084122 42 H 8.300301 9.451334 9.560338 8.541179 7.253261 43 H 7.709349 8.960068 9.317238 8.507819 7.182320 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836676 4.164461 0.000000 34 H 11.984379 5.223673 3.852401 0.000000 35 H 13.307604 6.126663 7.329449 4.260472 0.000000 36 H 8.631984 6.781971 5.425846 4.510786 5.821471 37 H 6.598441 10.681447 7.212188 6.970568 10.069946 38 H 4.576431 12.486835 9.236151 8.839409 11.426773 39 H 2.672284 14.623223 11.575186 11.020784 13.142583 40 H 2.674149 13.303328 11.360266 10.304010 11.101888 41 H 4.593631 10.882841 8.935057 7.895920 8.978541 42 H 10.884170 4.586840 3.829284 4.541556 6.136278 43 H 10.692092 5.131896 2.758261 4.519570 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607701 2.210971 0.000000 39 H 8.326298 4.658966 2.450569 0.000000 40 H 6.547977 6.333951 4.960909 4.306049 0.000000 41 H 4.115000 4.805209 4.303147 4.959296 2.478228 42 H 2.668502 7.061972 8.473772 10.384874 8.879240 43 H 3.314900 6.033925 7.672041 9.782411 9.039684 41 42 43 41 H 0.000000 42 H 6.513158 0.000000 43 H 6.669737 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167490 0.0585084 0.0553871 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 2805.6470074907 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000044 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3210 1061. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2381 1525. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 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 0.000000165 0.000000117 0.000000195 2 9 -0.000001546 -0.000000437 0.000000708 3 9 -0.000000553 -0.000000211 -0.000000472 4 8 -0.000000562 -0.000000185 -0.000000029 5 1 -0.000000560 -0.000000164 0.000000259 6 7 -0.000001486 -0.000000480 -0.000000653 7 7 -0.000001260 -0.000000399 -0.000000874 8 7 -0.000000914 -0.000000393 -0.000000607 9 7 0.000000559 0.000000208 -0.000000032 10 7 0.000002551 0.000000849 0.000000556 11 6 -0.000001511 -0.000000583 -0.000000853 12 6 -0.000001201 -0.000000426 -0.000000728 13 6 -0.000000608 -0.000000194 -0.000000594 14 6 -0.000000516 -0.000000137 -0.000000093 15 6 -0.000000773 -0.000000209 -0.000000023 16 6 -0.000001020 -0.000000297 0.000000310 17 6 -0.000001287 -0.000000391 0.000000432 18 6 -0.000001268 -0.000000414 0.000000277 19 6 -0.000000986 -0.000000196 0.000000041 20 6 -0.000000757 -0.000000315 -0.000000057 21 6 -0.000000128 -0.000000063 -0.000000096 22 6 0.000000218 0.000000082 -0.000000045 23 6 0.000000651 0.000000175 0.000000273 24 6 0.000000728 0.000000222 0.000000228 25 6 0.000001177 0.000000387 0.000000287 26 6 0.000001437 0.000000444 0.000000502 27 6 0.000001786 0.000000824 0.000000527 28 6 0.000001860 0.000000664 0.000000495 29 6 0.000001555 0.000000380 0.000000439 30 6 0.000001217 0.000000491 0.000000252 31 6 0.000002369 0.000000595 0.000000075 32 1 -0.000001794 -0.000000617 -0.000000911 33 1 -0.000001008 -0.000000336 -0.000000512 34 1 -0.000001067 -0.000000302 0.000000389 35 1 -0.000001438 -0.000000408 0.000000475 36 1 -0.000000059 -0.000000075 -0.000000238 37 1 0.000000798 0.000000254 0.000000446 38 1 0.000001417 0.000000431 0.000000445 39 1 0.000002052 0.000000670 0.000000531 40 1 0.000001671 0.000000499 0.000000160 41 1 0.000001020 0.000000328 0.000000061 42 1 -0.000000516 -0.000000217 -0.000000801 43 1 -0.000000411 -0.000000171 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000044 Search for a local minimum. Step number 126 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 126 DE= 4.27D-11 DEPred=-4.38D-12 R=-9.76D+00 Trust test=-9.76D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.81523179D-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: 0.26293 0.73707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34341 -0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 -0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 -0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 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1.78573 -0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 -0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 -0.00000 0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95347 0.00000 0.00000 -0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 -0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 -0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 -0.00000 0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 -0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 0.00000 0.00000 -0.00000 0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 -0.00000 -0.00000 0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 -0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 -0.00000 -0.00000 0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 -0.00000 0.00000 -0.04063 D71 0.08274 0.00000 -0.00000 -0.00000 -0.00000 0.08274 D72 -3.11809 -0.00000 -0.00000 -0.00000 -0.00000 -3.11810 D73 -3.06584 0.00000 -0.00000 0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 -0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 0.00000 0.00000 -0.00000 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D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.474441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357231 7.722662 2 9 0 -0.350036 7.417877 1.469948 3 9 0 2.952528 10.149521 4.814068 4 8 0 2.729968 5.925615 5.047766 5 1 0 1.785345 5.732438 4.980158 6 7 0 5.158023 6.088377 1.631725 7 7 0 4.905990 8.150177 2.525444 8 7 0 4.745914 7.199243 3.470943 9 7 0 1.882795 7.727776 8.746260 10 7 0 -0.105417 9.146811 15.942434 11 6 0 5.151560 7.433768 1.444395 12 6 0 4.894507 5.980112 2.920738 13 6 0 4.414272 7.548982 4.828296 14 6 0 2.914469 7.317071 5.135126 15 6 0 2.014346 8.094518 4.123217 16 6 0 1.193767 7.391101 3.236240 17 6 0 0.433767 8.105522 2.322822 18 6 0 0.417056 9.501056 2.306707 19 6 0 1.256532 10.198851 3.160276 20 6 0 2.045258 9.486310 4.024097 21 6 0 2.562801 7.842214 6.470922 22 6 0 2.206197 7.121750 7.593396 23 6 0 1.769288 5.504718 9.340526 24 6 0 1.643063 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069929 6.427782 12.128679 27 6 0 0.715940 6.893175 13.384883 28 6 0 0.558407 8.268915 13.596051 29 6 0 0.758839 9.171518 12.542644 30 6 0 1.112076 8.695778 11.291331 31 6 0 0.192368 8.753053 14.890466 32 1 0 5.339388 7.900527 0.486732 33 1 0 4.803763 5.067509 3.491703 34 1 0 1.168456 6.308354 3.198747 35 1 0 -0.298929 9.996204 1.650146 36 1 0 2.576839 8.920260 6.596040 37 1 0 1.618840 4.621668 9.947167 38 1 0 1.191379 5.359524 11.987080 39 1 0 0.562261 6.197525 14.202313 40 1 0 0.636493 10.236016 12.709952 41 1 0 1.268508 9.385516 10.469680 42 1 0 4.668209 8.597167 4.970404 43 1 0 4.998978 6.932058 5.514907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060345 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440961 4.571709 0.966541 0.000000 6 N 6.810316 5.668550 5.611097 4.194195 4.765884 7 N 6.490819 5.410743 3.612643 4.005728 4.648603 8 N 5.286655 5.479095 3.704640 2.858765 3.632385 9 N 2.601584 7.617499 4.740391 4.200517 4.263144 10 N 9.340412 14.577446 11.584343 11.709368 11.636341 11 C 7.241325 5.501678 4.854457 4.595967 5.169869 12 C 5.541080 5.628249 4.973928 3.035201 3.737571 13 C 4.252229 5.830464 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525863 3.617732 2.362308 2.463949 2.523135 16 C 5.027756 2.346025 3.632033 2.790912 2.478382 17 C 6.311347 1.347070 4.090036 4.177302 3.810476 18 C 7.048752 2.372390 3.624359 5.064262 4.818925 19 C 6.719220 3.629337 2.369359 4.898385 4.851851 20 C 5.545521 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802967 2.867180 2.393046 2.697772 22 C 1.769257 6.642186 4.177209 2.860998 2.989368 23 C 1.680854 8.372438 6.592653 4.419033 4.366340 24 C 2.560235 8.511644 6.059290 4.890798 4.877587 25 C 3.989375 9.734773 7.067201 6.350157 6.313075 26 C 4.673061 10.798387 8.420158 7.290216 7.217804 27 C 6.051785 11.974026 9.437425 8.631339 8.551628 28 C 6.758063 12.189829 9.294715 9.125783 9.064917 29 C 6.313453 11.265410 8.093185 8.402049 8.370913 30 C 5.006614 10.011512 6.888800 7.019507 7.004683 31 C 8.181811 13.497675 10.540513 10.550478 10.482171 32 H 8.287279 5.793893 5.429633 5.613589 6.125578 33 H 4.976081 6.014430 5.567995 2.730989 3.430521 34 H 4.736642 2.554526 4.532851 2.450241 1.971207 35 H 8.040099 2.585122 4.539369 6.106368 5.797661 36 H 3.755796 6.091024 2.197191 3.374686 3.660567 37 H 2.414109 9.141034 7.660587 5.190281 5.092417 38 H 4.382214 10.826950 8.803285 7.130343 7.041933 39 H 6.736181 12.823208 10.462829 9.411621 9.314525 40 H 7.149968 11.629826 8.229003 9.037217 9.019523 41 H 4.964070 9.353420 5.950258 6.595751 6.614148 42 H 4.915402 6.231107 2.319010 3.301507 4.064194 43 H 3.896813 6.723813 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001959 6.929407 6.025427 0.000000 10 N 15.551663 14.356988 13.522815 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516555 12 C 1.320120 2.205804 1.345766 6.786858 14.303559 13 C 3.592297 2.430298 1.440386 4.668060 12.103913 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639432 12.053821 16 C 4.470669 3.855130 3.565059 5.563130 12.892546 17 C 5.183154 4.477033 4.553475 6.595675 13.669998 18 C 5.880370 4.692893 5.039127 6.838184 13.650331 19 C 5.869761 4.233039 4.611935 6.140165 12.897490 20 C 5.192177 3.494996 3.581926 5.041592 12.115586 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732211 5.833583 4.842602 1.341995 8.896677 23 C 8.440959 7.955042 6.795861 2.303915 7.769462 24 C 8.857022 8.010923 6.990609 1.335865 6.853909 25 C 10.280144 9.321198 8.355428 2.435643 5.383633 26 C 11.270038 10.483518 9.437395 3.713691 4.829004 27 C 12.590334 11.707433 10.706100 4.855403 3.506361 28 C 13.002166 11.894281 11.008962 5.056413 2.591694 29 C 12.161691 10.889733 10.103583 4.214285 3.508009 30 C 10.792414 9.567248 8.752306 2.829916 4.828921 31 C 14.406681 13.246716 12.391716 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574150 13.991478 34 H 4.291922 4.220760 3.696753 5.770610 13.117970 35 H 6.711913 5.591524 6.048862 7.762764 14.318813 36 H 6.271084 4.752655 4.175287 2.554831 9.726300 37 H 9.155524 8.850859 7.639631 3.340622 7.706699 38 H 11.113004 10.540808 9.409776 4.073032 5.627615 39 H 13.384790 12.610713 11.561518 5.818418 3.488854 40 H 12.663896 11.238485 10.557870 4.853390 3.490808 41 H 10.203377 8.824297 8.115076 2.468932 5.647627 42 H 4.204845 2.496832 2.051490 4.771945 11.978108 43 H 3.976958 3.229450 2.076829 4.559101 11.819192 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560153 1.561603 0.000000 16 C 4.344727 3.973148 3.596000 2.563604 1.398168 17 C 4.845663 4.977255 4.736196 3.832048 2.395783 18 C 5.237632 5.729018 5.113388 4.359681 2.798106 19 C 5.075547 5.575841 4.446955 3.866968 2.435109 20 C 4.529559 4.650704 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825155 5.510362 3.564253 2.565714 3.609048 23 C 8.803970 7.155884 5.615619 4.720323 5.829874 24 C 9.012547 7.591853 5.670026 4.785937 5.750584 25 C 10.377623 9.017444 6.990910 6.156747 7.027555 26 C 11.481536 9.980681 8.107856 7.287177 8.231486 27 C 12.749205 11.304532 9.344674 8.548199 9.429079 28 C 13.017576 11.747455 9.605183 8.834268 9.585654 29 C 12.061795 10.948511 8.689417 7.934546 8.580383 30 C 10.717847 9.578541 7.347820 6.561121 7.249652 31 C 14.392044 13.155748 10.978230 10.229298 10.940152 32 H 1.081786 3.132140 4.452932 5.275246 4.931284 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495490 3.750799 3.837956 2.795646 2.181870 35 H 6.026295 6.686941 6.189005 5.445068 3.883778 36 H 5.947966 5.246323 2.895079 2.195103 2.667039 37 H 9.627313 7.870582 6.525829 5.665649 6.792312 38 H 11.451364 9.813095 8.150396 7.331459 8.366469 39 H 13.614493 12.086751 10.224315 9.433988 10.358344 40 H 12.455971 11.492263 9.143974 8.431334 8.956367 41 H 10.017144 9.040529 6.715199 5.953580 6.519244 42 H 3.744311 3.331864 1.087828 2.177471 2.830789 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541316 4.669995 4.969574 4.268542 2.992967 22 C 4.481336 5.646970 6.067224 5.479322 4.284500 23 C 6.414980 7.602366 8.202065 7.777743 6.647831 24 C 6.527182 7.604962 7.972636 7.379542 6.293731 25 C 7.832823 8.820458 9.069064 8.415462 7.410144 26 C 8.945322 9.968669 10.312245 9.730778 8.717231 27 C 10.172079 11.131874 11.384919 10.759290 9.803864 28 C 10.416329 11.275102 11.357264 10.635668 9.762944 29 C 9.485156 10.280407 10.246942 9.451557 8.620882 30 C 8.160474 9.013471 9.047375 8.270075 7.369427 31 C 11.776192 12.586630 12.607974 11.866766 11.047572 32 H 5.000548 5.241981 5.486652 5.394427 5.087136 33 H 4.300746 5.449099 6.348524 6.246869 5.236277 34 H 1.083692 2.129983 3.399072 3.891684 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837392 3.896470 2.686611 37 H 7.272343 8.465948 9.144908 8.791935 7.676544 38 H 8.983569 10.075335 10.557533 10.066568 9.009360 39 H 11.048899 12.032426 12.346653 11.765168 10.798678 40 H 9.907336 10.605309 10.431483 9.569856 8.831237 41 H 7.503727 8.288937 8.208072 7.354525 6.492999 42 H 4.066161 5.018157 5.097509 4.181088 2.926763 43 H 4.458999 5.692765 6.155185 5.497465 4.179853 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216944 4.262254 2.791941 29 C 6.472027 5.549004 4.971920 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842519 10.005949 11.351717 33 H 4.647219 5.271731 6.603629 7.213379 8.658356 34 H 3.873507 4.588187 6.223205 6.566511 7.935174 35 H 6.005751 7.061187 9.142916 8.881058 9.915801 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841462 2.712804 2.746674 2.167451 39 H 8.153623 6.872735 5.057061 4.651580 3.403775 40 H 6.954599 6.192073 5.917891 4.623392 3.405004 41 H 4.477392 3.778479 4.072636 2.667571 2.149537 42 H 2.693372 3.888245 6.088099 5.900048 7.096272 43 H 2.770795 3.486506 5.206108 5.384984 6.700197 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487282 13.738753 13.958787 12.959238 11.629357 33 H 9.507325 10.859022 11.417964 10.729577 9.360934 34 H 8.931274 10.212940 10.598108 9.781304 8.437588 35 H 11.153791 12.180427 12.100545 10.974765 9.830284 36 H 6.252466 7.325327 7.314265 6.223371 4.923584 37 H 2.884848 4.218159 5.266999 5.308224 4.319949 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300287 9.451321 9.560335 8.541186 7.253270 43 H 7.709326 8.960047 9.317228 8.507822 7.182324 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836666 4.164461 0.000000 34 H 11.984390 5.223669 3.852400 0.000000 35 H 13.307624 6.126664 7.329450 4.260472 0.000000 36 H 8.631985 6.781974 5.425845 4.510787 5.821473 37 H 6.598437 10.681443 7.212178 6.970575 10.069956 38 H 4.576431 12.486820 9.236125 8.839434 11.426811 39 H 2.672283 14.623211 11.575164 11.020808 13.142621 40 H 2.674148 13.303339 11.360269 10.304006 11.101884 41 H 4.593631 10.882854 8.935064 7.895910 8.978528 42 H 10.884167 4.586840 3.829284 4.541553 6.136275 43 H 10.692083 5.131896 2.758261 4.519569 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607697 2.210973 0.000000 39 H 8.326296 4.658965 2.450570 0.000000 40 H 6.547983 6.333948 4.960909 4.306049 0.000000 41 H 4.115007 4.805206 4.303146 4.959296 2.478228 42 H 2.668503 7.061969 8.473749 10.384856 8.879255 43 H 3.314899 6.033917 7.672007 9.782383 9.039695 41 42 43 41 H 0.000000 42 H 6.513179 0.000000 43 H 6.669755 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167492 0.0585084 0.0553871 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 2805.6468358919 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2800 1228. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 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 0.000000188 0.000000061 0.000000188 2 9 -0.000001527 -0.000000423 0.000000729 3 9 -0.000000515 -0.000000178 -0.000000427 4 8 -0.000000541 -0.000000162 -0.000000011 5 1 -0.000000597 -0.000000170 0.000000270 6 7 -0.000001504 -0.000000516 -0.000000786 7 7 -0.000001225 -0.000000519 -0.000000752 8 7 -0.000000981 -0.000000297 -0.000000705 9 7 0.000000520 0.000000168 0.000000069 10 7 0.000002568 0.000000826 0.000000488 11 6 -0.000001536 -0.000000526 -0.000000841 12 6 -0.000001155 -0.000000334 -0.000000548 13 6 -0.000000561 -0.000000247 -0.000000681 14 6 -0.000000483 -0.000000144 -0.000000228 15 6 -0.000000777 -0.000000291 0.000000007 16 6 -0.000001039 -0.000000298 0.000000289 17 6 -0.000001265 -0.000000338 0.000000443 18 6 -0.000001246 -0.000000371 0.000000333 19 6 -0.000001046 -0.000000329 -0.000000014 20 6 -0.000000791 -0.000000251 -0.000000138 21 6 -0.000000118 -0.000000043 -0.000000147 22 6 0.000000167 0.000000041 0.000000085 23 6 0.000000646 0.000000218 0.000000288 24 6 0.000000772 0.000000263 0.000000183 25 6 0.000001165 0.000000389 0.000000276 26 6 0.000001438 0.000000479 0.000000411 27 6 0.000001799 0.000000560 0.000000460 28 6 0.000001891 0.000000592 0.000000396 29 6 0.000001625 0.000000539 0.000000226 30 6 0.000001262 0.000000397 0.000000178 31 6 0.000002248 0.000000757 0.000000507 32 1 -0.000001797 -0.000000623 -0.000000924 33 1 -0.000001005 -0.000000369 -0.000000519 34 1 -0.000001064 -0.000000300 0.000000392 35 1 -0.000001423 -0.000000417 0.000000494 36 1 -0.000000066 -0.000000021 -0.000000227 37 1 0.000000799 0.000000275 0.000000414 38 1 0.000001375 0.000000457 0.000000465 39 1 0.000002014 0.000000669 0.000000569 40 1 0.000001683 0.000000547 0.000000204 41 1 0.000001040 0.000000324 0.000000105 42 1 -0.000000530 -0.000000223 -0.000000784 43 1 -0.000000409 -0.000000173 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 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 0.000000017 Search for a local minimum. Step number 127 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 127 DE= -1.50D-11 DEPred=-1.47D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.50791410D-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: 0.71000 0.29000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 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 3.34341 0.00000 -0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 0.00000 3.17635 R3 2.54559 -0.00000 -0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 -0.00000 0.00000 -0.00000 2.59591 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54313 -0.00000 -0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 0.00000 2.95100 R22 2.79258 0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 -0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 0.00000 -0.00000 0.00000 0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 0.00000 -0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 -0.00000 0.00000 0.00000 2.11305 A7 2.25320 0.00000 -0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 -0.00000 0.00000 0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 0.00000 1.87897 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88521 -0.00000 -0.00000 -0.00000 -0.00000 1.88521 A20 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00507 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 -0.00000 -0.00000 -0.00000 0.10055 D46 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94695 -0.00000 -0.00000 -0.00000 -0.00000 -1.94695 D48 1.20173 -0.00000 -0.00000 -0.00000 -0.00000 1.20173 D49 2.23852 -0.00000 -0.00000 -0.00000 -0.00000 2.23852 D50 -0.89599 -0.00000 -0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 -0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03408 0.00000 -0.00000 0.00000 0.00000 -3.03408 D58 0.07033 0.00000 0.00000 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0.00000 3.13502 D77 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D79 -3.09279 -0.00000 -0.00001 0.00000 -0.00001 -3.09280 D80 0.04961 -0.00000 -0.00001 0.00000 -0.00001 0.04960 D81 0.05908 -0.00000 -0.00001 -0.00000 -0.00001 0.05907 D82 -3.08170 -0.00000 -0.00001 0.00000 -0.00001 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 -0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.876155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357231 7.722663 2 9 0 -0.350039 7.417872 1.469953 3 9 0 2.952527 10.149521 4.814067 4 8 0 2.729973 5.925614 5.047766 5 1 0 1.785350 5.732436 4.980159 6 7 0 5.158023 6.088380 1.631722 7 7 0 4.905988 8.150180 2.525442 8 7 0 4.745915 7.199246 3.470941 9 7 0 1.882797 7.727776 8.746260 10 7 0 -0.105421 9.146813 15.942432 11 6 0 5.151558 7.433772 1.444392 12 6 0 4.894509 5.980114 2.920735 13 6 0 4.414274 7.548984 4.828294 14 6 0 2.914472 7.317071 5.135127 15 6 0 2.014347 8.094516 4.123219 16 6 0 1.193767 7.391098 3.236244 17 6 0 0.433764 8.105518 2.322826 18 6 0 0.417052 9.501053 2.306711 19 6 0 1.256528 10.198848 3.160279 20 6 0 2.045257 9.486308 4.024098 21 6 0 2.562804 7.842214 6.470922 22 6 0 2.206200 7.121750 7.593397 23 6 0 1.769291 5.504718 9.340527 24 6 0 1.643064 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068372 26 6 0 1.069917 6.427782 12.128676 27 6 0 0.715928 6.893176 13.384880 28 6 0 0.558405 8.268916 13.596050 29 6 0 0.758849 9.171520 12.542645 30 6 0 1.112087 8.695779 11.291333 31 6 0 0.192365 8.753055 14.890464 32 1 0 5.339383 7.900531 0.486729 33 1 0 4.803768 5.067511 3.491701 34 1 0 1.168456 6.308351 3.198750 35 1 0 -0.298935 9.996199 1.650152 36 1 0 2.576841 8.920260 6.596040 37 1 0 1.618843 4.621668 9.947167 38 1 0 1.191358 5.359523 11.987075 39 1 0 0.562239 6.197525 14.202307 40 1 0 0.636511 10.236019 12.709955 41 1 0 1.268528 9.385518 10.469683 42 1 0 4.668210 8.597168 4.970403 43 1 0 4.998981 6.932060 5.514905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060342 0.000000 3 F 5.656090 5.436170 0.000000 4 O 2.785383 4.951167 4.236217 0.000000 5 H 2.799027 4.440960 4.571710 0.966541 0.000000 6 N 6.810319 5.668551 5.611095 4.194196 4.765884 7 N 6.490820 5.410745 3.612641 4.005728 4.648603 8 N 5.286657 5.479097 3.704639 2.858765 3.632385 9 N 2.601584 7.617495 4.740391 4.200517 4.263144 10 N 9.340412 14.577438 11.584342 11.709369 11.636340 11 C 7.241326 5.501679 4.854455 4.595968 5.169869 12 C 5.541082 5.628251 4.973927 3.035201 3.737572 13 C 4.252230 5.830465 2.983236 2.349546 3.199086 14 C 3.323540 4.909245 2.850842 1.406351 1.951922 15 C 4.525862 3.617732 2.362308 2.463949 2.523135 16 C 5.027754 2.346025 3.632033 2.790912 2.478381 17 C 6.311344 1.347070 4.090036 4.177302 3.810475 18 C 7.048750 2.372390 3.624359 5.064262 4.818925 19 C 6.719219 3.629337 2.369359 4.898385 4.851851 20 C 5.545521 4.066882 1.373696 3.767662 3.882417 21 C 2.805919 5.802966 2.867180 2.393046 2.697772 22 C 1.769256 6.642184 4.177209 2.860998 2.989368 23 C 1.680854 8.372433 6.592654 4.419033 4.366340 24 C 2.560235 8.511639 6.059290 4.890798 4.877586 25 C 3.989375 9.734767 7.067201 6.350157 6.313074 26 C 4.673061 10.798376 8.420159 7.290216 7.217801 27 C 6.051785 11.974016 9.437425 8.631339 8.551626 28 C 6.758063 12.189822 9.294715 9.125783 9.064916 29 C 6.313454 11.265407 8.093184 8.402049 8.370914 30 C 5.006614 10.011511 6.888799 7.019508 7.004684 31 C 8.181812 13.497667 10.540512 10.550478 10.482170 32 H 8.287281 5.793895 5.429631 5.613589 6.125578 33 H 4.976084 6.014431 5.567995 2.730990 3.430522 34 H 4.736640 2.554526 4.532851 2.450241 1.971206 35 H 8.040096 2.585122 4.539369 6.106368 5.797660 36 H 3.755796 6.091023 2.197191 3.374686 3.660567 37 H 2.414109 9.141029 7.660587 5.190281 5.092416 38 H 4.382214 10.826937 8.803286 7.130344 7.041929 39 H 6.736181 12.823195 10.462829 9.411622 9.314522 40 H 7.149969 11.629826 8.229001 9.037217 9.019525 41 H 4.964070 9.353423 5.950256 6.595751 6.614151 42 H 4.915403 6.231108 2.319010 3.301507 4.064194 43 H 3.896816 6.723813 3.877009 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025428 0.000000 10 N 15.551664 14.356988 13.522817 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005530 15.516555 12 C 1.320120 2.205804 1.345766 6.786860 14.303561 13 C 3.592297 2.430298 1.440386 4.668061 12.103915 14 C 4.337862 3.386837 2.477414 3.778004 11.369501 15 C 4.484957 3.304176 2.947616 4.639430 12.053819 16 C 4.470670 3.855131 3.565060 5.563128 12.892542 17 C 5.183155 4.477034 4.553476 6.595671 13.669992 18 C 5.880370 4.692894 5.039127 6.838180 13.650324 19 C 5.869761 4.233039 4.611935 6.140162 12.897485 20 C 5.192176 3.494996 3.581926 5.041591 12.115583 21 C 5.764456 4.599149 3.765537 2.377534 9.926273 22 C 6.732212 5.833583 4.842603 1.341995 8.896677 23 C 8.440962 7.955044 6.795863 2.303915 7.769463 24 C 8.857024 8.010924 6.990611 1.335865 6.853909 25 C 10.280146 9.321199 8.355429 2.435643 5.383633 26 C 11.270042 10.483521 9.437399 3.713691 4.829004 27 C 12.590338 11.707436 10.706104 4.855403 3.506361 28 C 13.002167 11.894282 11.008963 5.056413 2.591694 29 C 12.161690 10.889732 10.103582 4.214285 3.508009 30 C 10.792414 9.567247 8.752305 2.829915 4.828921 31 C 14.406682 13.246716 12.391718 6.454456 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574152 13.991481 34 H 4.291924 4.220761 3.696755 5.770607 13.117966 35 H 6.711914 5.591525 6.048862 7.762760 14.318805 36 H 6.271084 4.752654 4.175286 2.554831 9.726299 37 H 9.155527 8.850860 7.639633 3.340623 7.706700 38 H 11.113010 10.540813 9.409782 4.073033 5.627615 39 H 13.384795 12.610717 11.561523 5.818418 3.488854 40 H 12.663894 11.238481 10.557868 4.853389 3.490808 41 H 10.203374 8.824293 8.115073 2.468932 5.647627 42 H 4.204845 2.496832 2.051490 4.771946 11.978109 43 H 3.976958 3.229451 2.076829 4.559104 11.819195 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516100 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177893 3.769880 2.560154 1.561603 0.000000 16 C 4.344728 3.973149 3.596000 2.563604 1.398168 17 C 4.845664 4.977256 4.736196 3.832048 2.395783 18 C 5.237632 5.729019 5.113388 4.359681 2.798106 19 C 5.075546 5.575841 4.446956 3.866968 2.435109 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492419 1.477767 2.424082 22 C 6.825155 5.510363 3.564254 2.565715 3.609047 23 C 8.803972 7.155887 5.615621 4.720323 5.829872 24 C 9.012548 7.591855 5.670028 4.785937 5.750582 25 C 10.377624 9.017447 6.990911 6.156747 7.027553 26 C 11.481539 9.980686 8.107860 7.287178 8.231483 27 C 12.749208 11.304536 9.344678 8.548199 9.429076 28 C 13.017577 11.747457 9.605184 8.834267 9.585651 29 C 12.061794 10.948511 8.689416 7.934546 8.580381 30 C 10.717846 9.578541 7.347819 6.561120 7.249651 31 C 14.392045 13.155750 10.978232 10.229298 10.940149 32 H 1.081786 3.132140 4.452932 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495491 3.750800 3.837957 2.795647 2.181870 35 H 6.026296 6.686941 6.189006 5.445068 3.883778 36 H 5.947965 5.246323 2.895079 2.195103 2.667039 37 H 9.627315 7.870585 6.525831 5.665650 6.792310 38 H 11.451369 9.813102 8.150403 7.331460 8.366465 39 H 13.614498 12.086757 10.224320 9.433989 10.358340 40 H 12.455968 11.492262 9.143972 8.431333 8.956366 41 H 10.017141 9.040527 6.715195 5.953579 6.519244 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395728 0.000000 19 C 2.809479 2.400062 1.385719 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541316 4.669994 4.969573 4.268542 2.992967 22 C 4.481334 5.646968 6.067222 5.479320 4.284499 23 C 6.414977 7.602362 8.202061 7.777741 6.647829 24 C 6.527179 7.604957 7.972632 7.379539 6.293729 25 C 7.832820 8.820453 9.069059 8.415458 7.410141 26 C 8.945316 9.968660 10.312237 9.730772 8.717228 27 C 10.172073 11.131865 11.384910 10.759284 9.803861 28 C 10.416325 11.275097 11.357258 10.635663 9.762942 29 C 9.485155 10.280405 10.246939 9.451554 8.620880 30 C 8.160473 9.013470 9.047374 8.270074 7.369426 31 C 11.776188 12.586624 12.607967 11.866761 11.047569 32 H 5.000549 5.241982 5.486652 5.394427 5.087135 33 H 4.300747 5.449099 6.348525 6.246869 5.236277 34 H 1.083692 2.129983 3.399071 3.891684 3.398440 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837391 3.896469 2.686611 37 H 7.272340 8.465944 9.144904 8.791932 7.676542 38 H 8.983560 10.075324 10.557522 10.066561 9.009356 39 H 11.048891 12.032415 12.346643 11.765161 10.798674 40 H 9.907336 10.605309 10.431482 9.569855 8.831236 41 H 7.503729 8.288939 8.208074 7.354526 6.492999 42 H 4.066162 5.018158 5.097510 4.181088 2.926763 43 H 4.458999 5.692765 6.155186 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785258 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413982 6.329539 5.216945 4.262254 2.791941 29 C 6.472026 5.549003 4.971920 3.755135 2.420684 30 C 5.105831 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842521 10.005949 11.351718 33 H 4.647220 5.271733 6.603633 7.213382 8.658359 34 H 3.873506 4.588186 6.223202 6.566508 7.935171 35 H 6.005750 7.061184 9.142911 8.881053 9.915795 36 H 1.085373 2.089673 4.455365 3.866002 4.925990 37 H 4.831900 3.483624 1.081862 2.240822 2.943626 38 H 6.202625 4.841462 2.712804 2.746674 2.167451 39 H 8.153623 6.872736 5.057061 4.651580 3.403775 40 H 6.954598 6.192072 5.917892 4.623392 3.405004 41 H 4.477391 3.778478 4.072636 2.667571 2.149537 42 H 2.693372 3.888245 6.088101 5.900050 7.096273 43 H 2.770796 3.486508 5.206111 5.384987 6.700201 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487284 13.738755 13.958788 12.959236 11.629356 33 H 9.507330 10.859027 11.417967 10.729578 9.360934 34 H 8.931268 10.212934 10.598104 9.781302 8.437587 35 H 11.153781 12.180416 12.100538 10.974762 9.830282 36 H 6.252466 7.325327 7.314265 6.223370 4.923583 37 H 2.884849 4.218160 5.267000 5.308225 4.319950 38 H 1.084425 2.128845 3.384375 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300291 9.451325 9.560337 8.541185 7.253268 43 H 7.709333 8.960054 9.317232 8.507822 7.182324 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836669 4.164461 0.000000 34 H 11.984386 5.223670 3.852401 0.000000 35 H 13.307616 6.126665 7.329451 4.260472 0.000000 36 H 8.631985 6.781973 5.425845 4.510786 5.821473 37 H 6.598438 10.681444 7.212182 6.970572 10.069952 38 H 4.576431 12.486825 9.236133 8.839426 11.426799 39 H 2.672283 14.623215 11.575171 11.020800 13.142608 40 H 2.674148 13.303336 11.360269 10.304006 11.101883 41 H 4.593631 10.882850 8.935063 7.895912 8.978530 42 H 10.884168 4.586840 3.829284 4.541554 6.136276 43 H 10.692086 5.131896 2.758261 4.519569 7.238314 36 37 38 39 40 36 H 0.000000 37 H 5.534050 0.000000 38 H 6.607698 2.210972 0.000000 39 H 8.326296 4.658965 2.450570 0.000000 40 H 6.547981 6.333949 4.960909 4.306049 0.000000 41 H 4.115004 4.805207 4.303147 4.959296 2.478228 42 H 2.668503 7.061971 8.473756 10.384861 8.879251 43 H 3.314899 6.033921 7.672018 9.782392 9.039692 41 42 43 41 H 0.000000 42 H 6.513173 0.000000 43 H 6.669750 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167491 0.0585084 0.0553871 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 2805.6468824532 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3231. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3243 1121. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 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 0.000000226 0.000000023 0.000000030 2 9 -0.000001501 -0.000000394 0.000000764 3 9 -0.000000484 -0.000000186 -0.000000414 4 8 -0.000000492 -0.000000148 -0.000000004 5 1 -0.000000642 -0.000000171 0.000000277 6 7 -0.000001472 -0.000000580 -0.000000874 7 7 -0.000001255 -0.000000642 -0.000000635 8 7 -0.000000963 -0.000000231 -0.000000812 9 7 0.000000500 0.000000329 0.000000094 10 7 0.000002567 0.000000828 0.000000499 11 6 -0.000001534 -0.000000426 -0.000000839 12 6 -0.000001209 -0.000000254 -0.000000384 13 6 -0.000000535 -0.000000281 -0.000000788 14 6 -0.000000388 -0.000000176 -0.000000389 15 6 -0.000000874 -0.000000157 -0.000000060 16 6 -0.000001066 -0.000000326 0.000000273 17 6 -0.000001211 -0.000000187 0.000000459 18 6 -0.000001039 0.000000015 0.000000541 19 6 -0.000001100 -0.000001311 -0.000000053 20 6 -0.000000994 0.000000138 -0.000000325 21 6 -0.000000067 -0.000000000 -0.000000291 22 6 0.000000121 -0.000000070 0.000000201 23 6 0.000000610 0.000000194 0.000000430 24 6 0.000000785 0.000000174 0.000000255 25 6 0.000001150 0.000000416 0.000000292 26 6 0.000001437 0.000000459 0.000000459 27 6 0.000001812 0.000000591 0.000000475 28 6 0.000001885 0.000000586 0.000000420 29 6 0.000001607 0.000000527 0.000000242 30 6 0.000001250 0.000000415 0.000000167 31 6 0.000002258 0.000000745 0.000000462 32 1 -0.000001790 -0.000000627 -0.000000943 33 1 -0.000001005 -0.000000393 -0.000000527 34 1 -0.000001060 -0.000000306 0.000000397 35 1 -0.000001404 -0.000000471 0.000000520 36 1 -0.000000071 0.000000075 -0.000000210 37 1 0.000000784 0.000000230 0.000000441 38 1 0.000001399 0.000000446 0.000000459 39 1 0.000002034 0.000000670 0.000000567 40 1 0.000001666 0.000000548 0.000000197 41 1 0.000001023 0.000000325 0.000000089 42 1 -0.000000541 -0.000000218 -0.000000765 43 1 -0.000000416 -0.000000178 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000078 Search for a local minimum. Step number 128 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 128 DE= 3.64D-12 DEPred=-1.88D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.21771904D-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= 8.43937247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003897 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 3.34341 0.00000 0.00000 0.00000 0.00000 3.34341 R2 3.17635 0.00000 0.00000 0.00000 0.00000 3.17635 R3 2.54559 -0.00000 0.00000 -0.00000 -0.00000 2.54559 R4 2.59591 0.00000 0.00000 -0.00000 -0.00000 2.59591 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65762 -0.00000 0.00000 0.00000 0.00000 2.65762 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00000 0.00000 0.00000 0.00000 2.49466 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54313 -0.00000 0.00000 -0.00000 -0.00000 2.54313 R12 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 R13 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 0.00000 0.00000 0.00000 0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 -0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95100 0.00000 0.00000 0.00000 0.00000 2.95100 R22 2.79258 0.00000 0.00000 0.00000 0.00000 2.79258 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63741 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R28 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R29 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R30 2.58830 -0.00000 0.00000 -0.00000 -0.00000 2.58830 R31 2.60904 0.00000 0.00000 0.00000 0.00000 2.60904 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65749 0.00000 0.00000 -0.00000 -0.00000 2.65749 R34 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R35 2.77892 0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90743 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01032 -0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88521 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A21 1.83689 -0.00000 0.00000 -0.00000 -0.00000 1.83689 A22 1.95703 0.00000 0.00000 -0.00000 -0.00000 1.95703 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84591 -0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12907 -0.00000 0.00000 -0.00000 -0.00000 2.12907 A29 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A30 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 A31 2.13924 0.00000 0.00000 -0.00000 -0.00000 2.13923 A32 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A33 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12866 0.00000 0.00000 -0.00000 -0.00000 2.12866 A36 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A37 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 A38 2.14128 0.00000 0.00000 0.00000 0.00000 2.14128 A39 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A40 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.15415 -0.00000 0.00000 -0.00000 -0.00000 2.15415 A43 2.22803 0.00000 0.00000 0.00000 0.00000 2.22803 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 -0.00000 0.00000 -0.00000 -0.00000 2.01300 A46 1.96801 -0.00000 0.00000 0.00000 0.00000 1.96801 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A51 2.23397 0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 0.00000 0.00000 0.00000 0.00000 1.99483 A53 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A59 2.10977 -0.00000 0.00000 -0.00000 -0.00000 2.10977 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 -0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D4 3.13749 0.00000 0.00000 -0.00001 -0.00001 3.13748 D5 -2.86445 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76027 0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31328 -0.00000 0.00000 -0.00000 -0.00000 1.31328 D8 0.00213 -0.00000 0.00000 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D45 0.10055 0.00000 0.00000 0.00001 0.00001 0.10056 D46 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D47 -1.94695 0.00000 0.00000 0.00001 0.00001 -1.94694 D48 1.20173 0.00000 0.00000 0.00000 0.00000 1.20174 D49 2.23852 0.00000 0.00000 0.00001 0.00001 2.23852 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D52 -0.02708 0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 -0.00000 0.00000 -0.00000 -0.00000 3.06095 D55 0.05279 0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D57 -3.03408 0.00000 0.00000 0.00000 0.00000 -3.03407 D58 0.07033 -0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 0.00000 0.00000 0.00000 0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08508 -0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 -0.00000 0.00000 -0.00000 -0.00000 -0.03650 D68 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 -0.00000 0.00000 -0.00000 -0.00000 3.06293 D70 -0.04063 0.00000 0.00000 0.00000 0.00000 -0.04063 D71 0.08274 0.00000 0.00000 -0.00000 -0.00000 0.08274 D72 -3.11810 0.00000 0.00000 -0.00001 -0.00001 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D76 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D77 -3.13210 0.00000 0.00000 0.00001 0.00001 -3.13209 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00023 D79 -3.09280 0.00000 0.00000 0.00006 0.00006 -3.09274 D80 0.04960 0.00000 0.00000 0.00006 0.00006 0.04966 D81 0.05907 0.00000 0.00000 0.00006 0.00006 0.05914 D82 -3.08171 0.00000 0.00000 0.00006 0.00006 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.342175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.357231 7.722659 2 9 0 -0.350025 7.417901 1.469930 3 9 0 2.952537 10.149522 4.814071 4 8 0 2.729952 5.925616 5.047762 5 1 0 1.785327 5.732445 4.980154 6 7 0 5.158022 6.088362 1.631732 7 7 0 4.905997 8.150164 2.525450 8 7 0 4.745912 7.199231 3.470948 9 7 0 1.882788 7.727777 8.746259 10 7 0 -0.105404 9.146806 15.942441 11 6 0 5.151567 7.433754 1.444402 12 6 0 4.894499 5.980099 2.920744 13 6 0 4.414266 7.548973 4.828300 14 6 0 2.914461 7.317071 5.135125 15 6 0 2.014347 8.094525 4.123213 16 6 0 1.193769 7.391114 3.236231 17 6 0 0.433777 8.105541 2.322809 18 6 0 0.417074 9.501075 2.306696 19 6 0 1.256549 10.198861 3.160271 20 6 0 2.045268 9.486317 4.024096 21 6 0 2.562793 7.842214 6.470921 22 6 0 2.206186 7.121751 7.593395 23 6 0 1.769274 5.504718 9.340524 24 6 0 1.643056 6.851371 9.725534 25 6 0 1.270658 7.321037 11.068374 26 6 0 1.069984 6.427785 12.128694 27 6 0 0.716000 6.893177 13.384899 28 6 0 0.558412 8.268912 13.596055 29 6 0 0.758788 9.171513 12.542634 30 6 0 1.112022 8.695773 11.291320 31 6 0 0.192378 8.753049 14.890472 32 1 0 5.339403 7.900511 0.486740 33 1 0 4.803747 5.067496 3.491709 34 1 0 1.168452 6.308367 3.198736 35 1 0 -0.298905 9.996228 1.650134 36 1 0 2.576835 8.920261 6.596040 37 1 0 1.618819 4.621669 9.947164 38 1 0 1.191481 5.359530 11.987104 39 1 0 0.562366 6.197530 14.202340 40 1 0 0.636400 10.236007 12.709933 41 1 0 1.268410 9.385509 10.469658 42 1 0 4.668210 8.597155 4.970409 43 1 0 4.998966 6.932044 5.514913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060354 0.000000 3 F 5.656092 5.436170 0.000000 4 O 2.785384 4.951166 4.236218 0.000000 5 H 2.799028 4.440964 4.571710 0.966541 0.000000 6 N 6.810313 5.668547 5.611101 4.194195 4.765887 7 N 6.490817 5.410739 3.612648 4.005727 4.648604 8 N 5.286652 5.479093 3.704644 2.858764 3.632386 9 N 2.601584 7.617509 4.740393 4.200518 4.263144 10 N 9.340411 14.577466 11.584346 11.709369 11.636342 11 C 7.241322 5.501674 4.854462 4.595967 5.169872 12 C 5.541075 5.628247 4.973931 3.035200 3.737573 13 C 4.252226 5.830462 2.983239 2.349546 3.199087 14 C 3.323540 4.909245 2.850843 1.406351 1.951922 15 C 4.525867 3.617732 2.362308 2.463949 2.523137 16 C 5.027763 2.346025 3.632033 2.790911 2.478385 17 C 6.311354 1.347070 4.090036 4.177302 3.810479 18 C 7.048759 2.372389 3.624360 5.064262 4.818927 19 C 6.719224 3.629335 2.369359 4.898383 4.851850 20 C 5.545524 4.066882 1.373696 3.767662 3.882418 21 C 2.805919 5.802970 2.867181 2.393046 2.697770 22 C 1.769257 6.642194 4.177210 2.860999 2.989368 23 C 1.680855 8.372452 6.592655 4.419034 4.366342 24 C 2.560235 8.511658 6.059291 4.890799 4.877588 25 C 3.989375 9.734789 7.067203 6.350158 6.313076 26 C 4.673061 10.798426 8.420158 7.290217 7.217814 27 C 6.051784 11.974065 9.437425 8.631340 8.551637 28 C 6.758062 12.189847 9.294718 9.125784 9.064917 29 C 6.313453 11.265407 8.093191 8.402050 8.370906 30 C 5.006614 10.011505 6.888806 7.019507 7.004675 31 C 8.181811 13.497695 10.540516 10.550478 10.482172 32 H 8.287277 5.793890 5.429638 5.613588 6.125581 33 H 4.976075 6.014429 5.567998 2.730988 3.430523 34 H 4.736649 2.554527 4.532851 2.450240 1.971211 35 H 8.040106 2.585122 4.539369 6.106368 5.797663 36 H 3.755797 6.091025 2.197192 3.374686 3.660565 37 H 2.414111 9.141048 7.660589 5.190283 5.092420 38 H 4.382213 10.827007 8.803281 7.130345 7.041951 39 H 6.736181 12.823261 10.462828 9.411623 9.314539 40 H 7.149968 11.629807 8.229011 9.037217 9.019511 41 H 4.964069 9.353391 5.950267 6.595750 6.614131 42 H 4.915399 6.231105 2.319012 3.301507 4.064194 43 H 3.896807 6.723812 3.877011 2.525778 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001958 6.929407 6.025425 0.000000 10 N 15.551659 14.356987 13.522812 7.599446 0.000000 11 C 1.358386 1.319929 2.080012 8.005529 15.516554 12 C 1.320120 2.205804 1.345766 6.786856 14.303554 13 C 3.592297 2.430298 1.440386 4.668058 12.103910 14 C 4.337862 3.386837 2.477414 3.778005 11.369503 15 C 4.484959 3.304177 2.947617 4.639436 12.053829 16 C 4.470669 3.855127 3.565057 5.563138 12.892559 17 C 5.183153 4.477031 4.553474 6.595684 13.670015 18 C 5.880371 4.692893 5.039127 6.838192 13.650349 19 C 5.869763 4.233041 4.611936 6.140171 12.897503 20 C 5.192180 3.494999 3.581928 5.041596 12.115593 21 C 5.764456 4.599150 3.765537 2.377534 9.926275 22 C 6.732210 5.833582 4.842600 1.341995 8.896677 23 C 8.440955 7.955040 6.795857 2.303915 7.769461 24 C 8.857019 8.010921 6.990605 1.335865 6.853909 25 C 10.280141 9.321196 8.355424 2.435643 5.383633 26 C 11.270025 10.483505 9.437380 3.713690 4.829004 27 C 12.590322 11.707422 10.706087 4.855402 3.506361 28 C 13.002162 11.894280 11.008958 5.056413 2.591694 29 C 12.161696 10.889742 10.103590 4.214286 3.508009 30 C 10.792421 9.567258 8.752315 2.829917 4.828921 31 C 14.406677 13.246715 12.391713 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434046 33 H 2.151091 3.232174 2.132621 6.574146 13.991471 34 H 4.291919 4.220755 3.696749 5.770617 13.117982 35 H 6.711915 5.591524 6.048862 7.762773 14.318834 36 H 6.271086 4.752657 4.175289 2.554831 9.726302 37 H 9.155520 8.850856 7.639628 3.340623 7.706695 38 H 11.112982 10.540786 9.409750 4.073030 5.627616 39 H 13.384772 12.610696 11.561498 5.818418 3.488854 40 H 12.663907 11.238501 10.557885 4.853392 3.490808 41 H 10.203391 8.824317 8.115096 2.468935 5.647627 42 H 4.204845 2.496832 2.051490 4.771943 11.978104 43 H 3.976958 3.229450 2.076829 4.559095 11.819183 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317372 3.257534 1.548333 0.000000 15 C 4.177894 3.769881 2.560153 1.561604 0.000000 16 C 4.344726 3.973147 3.595999 2.563604 1.398168 17 C 4.845662 4.977254 4.736195 3.832049 2.395783 18 C 5.237633 5.729019 5.113387 4.359682 2.798106 19 C 5.075549 5.575841 4.446955 3.866967 2.435107 20 C 4.529562 4.650706 3.164206 2.587569 1.395659 21 C 5.668729 4.637681 2.492418 1.477767 2.424084 22 C 6.825155 5.510360 3.564252 2.565715 3.609051 23 C 8.803967 7.155879 5.615615 4.720324 5.829880 24 C 9.012545 7.591848 5.670022 4.785937 5.750590 25 C 10.377621 9.017439 6.990905 6.156748 7.027561 26 C 11.481524 9.980665 8.107839 7.287176 8.231499 27 C 12.749195 11.304517 9.344658 8.548198 9.429092 28 C 13.017574 11.747450 9.605179 8.834269 9.585661 29 C 12.061803 10.948516 8.689425 7.934549 8.580383 30 C 10.717855 9.578547 7.347830 6.561124 7.249651 31 C 14.392043 13.155743 10.978226 10.229299 10.940159 32 H 1.081786 3.132140 4.452932 5.275247 4.931285 33 H 3.148273 1.080315 2.845329 3.366126 4.164427 34 H 4.495486 3.750795 3.837954 2.795646 2.181870 35 H 6.026296 6.686941 6.189005 5.445068 3.883778 36 H 5.947968 5.246324 2.895080 2.195104 2.667040 37 H 9.627310 7.870578 6.525826 5.665651 6.792318 38 H 11.451343 9.813070 8.150367 7.331456 8.366486 39 H 13.614478 12.086730 10.224293 9.433987 10.358360 40 H 12.455985 11.492275 9.143991 8.431338 8.956363 41 H 10.017161 9.040545 6.715222 5.953584 6.519235 42 H 3.744311 3.331864 1.087828 2.177471 2.830789 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809476 2.400060 1.385718 0.000000 20 C 2.394923 2.719893 2.366578 1.369667 0.000000 21 C 3.541319 4.669998 4.969577 4.268543 2.992968 22 C 4.481341 5.646977 6.067230 5.479325 4.284503 23 C 6.414990 7.602378 8.202076 7.777750 6.647835 24 C 6.527192 7.604974 7.972648 7.379549 6.293735 25 C 7.832834 8.820472 9.069078 8.415471 7.410149 26 C 8.945347 9.968701 10.312276 9.730798 8.717242 27 C 10.172103 11.131905 11.384949 10.759310 9.803875 28 C 10.416341 11.275118 11.357281 10.635680 9.762951 29 C 9.485155 10.280406 10.246941 9.451558 8.620883 30 C 8.160470 9.013466 9.047371 8.270073 7.369427 31 C 11.776204 12.586647 12.607991 11.866779 11.047579 32 H 5.000547 5.241979 5.486653 5.394430 5.087140 33 H 4.300745 5.449098 6.348525 6.246869 5.236279 34 H 1.083692 2.129983 3.399071 3.891682 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942014 4.849429 4.837394 3.896470 2.686611 37 H 7.272353 8.465960 9.144919 8.791941 7.676549 38 H 8.983603 10.075380 10.557575 10.066595 9.009374 39 H 11.048930 12.032468 12.346694 11.765195 10.798693 40 H 9.907326 10.605295 10.431470 9.569849 8.831235 41 H 7.503709 8.288913 8.208049 7.354510 6.492992 42 H 4.066159 5.018156 5.097508 4.181087 2.926763 43 H 4.458998 5.692764 6.155185 5.497464 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555992 1.470540 0.000000 26 C 6.019924 4.726678 3.019097 2.506595 1.400874 27 C 7.219031 5.984515 4.403881 3.775200 2.420124 28 C 7.413983 6.329539 5.216943 4.262254 2.791940 29 C 6.472030 5.549005 4.971918 3.755135 2.420684 30 C 5.105835 4.165260 3.797422 2.476995 1.401702 31 C 8.794164 7.743635 6.621191 5.691874 4.221585 32 H 6.597225 7.805643 9.842517 10.005947 11.351716 33 H 4.647218 5.271728 6.603623 7.213373 8.658350 34 H 3.873508 4.588193 6.223215 6.566521 7.935185 35 H 6.005754 7.061193 9.142928 8.881071 9.915817 36 H 1.085374 2.089673 4.455365 3.866003 4.925991 37 H 4.831901 3.483625 1.081862 2.240821 2.943623 38 H 6.202620 4.841460 2.712805 2.746673 2.167451 39 H 8.153621 6.872734 5.057061 4.651580 3.403775 40 H 6.954603 6.192074 5.917889 4.623393 3.405003 41 H 4.477397 3.778481 4.072634 2.667571 2.149537 42 H 2.693372 3.888243 6.088095 5.900044 7.096268 43 H 2.770793 3.486502 5.206099 5.384975 6.700188 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487272 13.738744 13.958787 12.959246 11.629366 33 H 9.507307 10.859006 11.417957 10.729580 9.360938 34 H 8.931300 10.212964 10.598119 9.781302 8.437583 35 H 11.153827 12.180463 12.100564 10.974763 9.830278 36 H 6.252463 7.325325 7.314267 6.223376 4.923589 37 H 2.884848 4.218158 5.266996 5.308220 4.319945 38 H 1.084425 2.128846 3.384376 3.876474 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300268 9.451304 9.560332 8.541198 7.253283 43 H 7.709298 8.960021 9.317219 8.507831 7.182336 31 32 33 34 35 31 C 0.000000 32 H 15.319471 0.000000 33 H 12.836659 4.164462 0.000000 34 H 11.984402 5.223665 3.852397 0.000000 35 H 13.307644 6.126665 7.329451 4.260472 0.000000 36 H 8.631987 6.781977 5.425846 4.510787 5.821475 37 H 6.598434 10.681441 7.212172 6.970586 10.069968 38 H 4.576431 12.486802 9.236097 8.839471 11.426862 39 H 2.672284 14.623197 11.575141 11.020840 13.142670 40 H 2.674148 13.303354 11.360279 10.303995 11.101867 41 H 4.593631 10.882870 8.935078 7.895892 8.978500 42 H 10.884164 4.586840 3.829284 4.541551 6.136274 43 H 10.692074 5.131896 2.758262 4.519567 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534051 0.000000 38 H 6.607691 2.210975 0.000000 39 H 8.326292 4.658964 2.450571 0.000000 40 H 6.547990 6.333943 4.960910 4.306049 0.000000 41 H 4.115015 4.805202 4.303146 4.959297 2.478228 42 H 2.668506 7.061966 8.473716 10.384830 8.879277 43 H 3.314899 6.033910 7.671962 9.782346 9.039716 41 42 43 41 H 0.000000 42 H 6.513208 0.000000 43 H 6.669785 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167494 0.0585084 0.0553870 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 2805.6465197487 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= -0.000055 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2824 1264. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 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 0.000000168 0.000000174 0.000000335 2 9 -0.000001591 -0.000000502 0.000000639 3 9 -0.000000578 -0.000000209 -0.000000424 4 8 -0.000000653 -0.000000161 -0.000000012 5 1 -0.000000492 -0.000000148 0.000000273 6 7 -0.000001592 -0.000000478 -0.000000578 7 7 -0.000001134 -0.000000172 -0.000000945 8 7 -0.000001037 -0.000000431 -0.000000760 9 7 0.000000526 0.000000019 0.000000093 10 7 0.000002563 0.000000835 0.000000511 11 6 -0.000001562 -0.000000633 -0.000000778 12 6 -0.000001022 -0.000000591 -0.000000736 13 6 -0.000000625 -0.000000205 -0.000000418 14 6 -0.000000676 -0.000000219 -0.000000111 15 6 -0.000000645 -0.000000319 0.000000103 16 6 -0.000000989 -0.000000313 0.000000308 17 6 -0.000001302 -0.000000527 0.000000468 18 6 -0.000001460 -0.000000619 0.000000136 19 6 -0.000000856 0.000000489 0.000000183 20 6 -0.000000626 -0.000000544 -0.000000100 21 6 -0.000000163 -0.000000035 0.000000050 22 6 0.000000238 0.000000107 -0.000000193 23 6 0.000000678 0.000000248 0.000000157 24 6 0.000000799 0.000000329 0.000000168 25 6 0.000001162 0.000000331 0.000000246 26 6 0.000001455 0.000000489 0.000000328 27 6 0.000001793 0.000000560 0.000000456 28 6 0.000001902 0.000000638 0.000000344 29 6 0.000001624 0.000000537 0.000000264 30 6 0.000001257 0.000000373 0.000000223 31 6 0.000002256 0.000000737 0.000000476 32 1 -0.000001812 -0.000000614 -0.000000890 33 1 -0.000000999 -0.000000280 -0.000000553 34 1 -0.000001073 -0.000000299 0.000000391 35 1 -0.000001472 -0.000000367 0.000000433 36 1 -0.000000062 -0.000000139 -0.000000240 37 1 0.000000809 0.000000329 0.000000364 38 1 0.000001349 0.000000496 0.000000489 39 1 0.000002004 0.000000654 0.000000580 40 1 0.000001696 0.000000517 0.000000199 41 1 0.000001047 0.000000333 0.000000111 42 1 -0.000000527 -0.000000219 -0.000000819 43 1 -0.000000378 -0.000000171 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000074 Search for a local minimum. Step number 129 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 129 DE= -1.14D-11 DEPred=-9.34D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.72755417D-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: 0.35602 0.64398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002497 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 3.34341 -0.00000 -0.00000 0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 -0.00000 0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 -0.00000 0.00000 2.54559 R4 2.59591 -0.00000 0.00000 -0.00000 0.00000 2.59591 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 -0.00000 0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 -0.00000 0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 -0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 -0.00000 0.00000 2.72193 R13 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 -0.00000 0.00000 -0.00000 2.52442 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92593 0.00000 -0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 -0.00000 0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 -0.00000 0.00000 -0.00000 2.79258 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 -0.00000 0.00000 2.63741 R25 2.62007 0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 -0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 -0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 -0.00000 0.00000 2.58830 R31 2.60904 -0.00000 -0.00000 0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 -0.00000 0.00000 2.65749 R34 2.04442 -0.00000 -0.00000 0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 0.00000 0.00000 2.77892 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 -0.00000 0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 -0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A7 2.25320 -0.00000 -0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 -0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 -0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95347 -0.00000 -0.00000 0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 -0.00000 0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92256 -0.00000 0.00000 -0.00000 0.00000 1.92256 A19 1.88520 0.00000 0.00000 -0.00000 0.00000 1.88520 A20 1.91455 -0.00000 0.00000 -0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 -0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 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2.08501 -0.00000 -0.00000 0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 -0.00000 0.00000 2.15415 A43 2.22803 -0.00000 -0.00000 0.00000 -0.00000 2.22803 A44 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 -0.00000 0.00000 2.01300 A46 1.96801 0.00000 -0.00000 0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 -0.00000 0.00000 2.19032 A48 2.12353 0.00000 -0.00000 0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 -0.00000 0.00000 1.95042 A50 2.09878 -0.00000 -0.00000 -0.00000 -0.00000 2.09878 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99483 -0.00000 -0.00000 0.00000 -0.00000 1.99482 A53 2.10055 0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.07033 D59 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 -0.00000 0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 -0.00000 0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 -0.00000 0.00000 0.00000 0.08508 D65 0.08447 -0.00000 -0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 -0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 -0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 -0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 -0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 -0.00000 0.00000 0.00000 0.00000 -3.11810 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 -0.00000 0.00000 -0.00000 0.00316 D76 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D77 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13210 D78 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09274 -0.00000 -0.00004 -0.00000 -0.00004 -3.09278 D80 0.04966 -0.00000 -0.00004 -0.00000 -0.00004 0.04962 D81 0.05914 -0.00000 -0.00004 0.00000 -0.00004 0.05910 D82 -3.08165 -0.00000 -0.00004 0.00000 -0.00004 -3.08169 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.414363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357230 7.722662 2 9 0 -0.350034 7.417883 1.469945 3 9 0 2.952532 10.149521 4.814068 4 8 0 2.729965 5.925614 5.047765 5 1 0 1.785341 5.732439 4.980158 6 7 0 5.158022 6.088375 1.631725 7 7 0 4.905991 8.150175 2.525445 8 7 0 4.745914 7.199241 3.470943 9 7 0 1.882794 7.727776 8.746260 10 7 0 -0.105416 9.146811 15.942435 11 6 0 5.151560 7.433767 1.444395 12 6 0 4.894505 5.980109 2.920737 13 6 0 4.414271 7.548979 4.828296 14 6 0 2.914468 7.317070 5.135126 15 6 0 2.014347 8.094519 4.123217 16 6 0 1.193768 7.391104 3.236239 17 6 0 0.433769 8.105526 2.322820 18 6 0 0.417060 9.501061 2.306705 19 6 0 1.256537 10.198852 3.160276 20 6 0 2.045262 9.486311 4.024097 21 6 0 2.562800 7.842213 6.470922 22 6 0 2.206195 7.121750 7.593396 23 6 0 1.769286 5.504718 9.340527 24 6 0 1.643062 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069941 6.427783 12.128683 27 6 0 0.715953 6.893176 13.384887 28 6 0 0.558407 8.268915 13.596052 29 6 0 0.758827 9.171517 12.542641 30 6 0 1.112063 8.695777 11.291328 31 6 0 0.192369 8.753054 14.890467 32 1 0 5.339389 7.900526 0.486733 33 1 0 4.803759 5.067506 3.491702 34 1 0 1.168455 6.308357 3.198745 35 1 0 -0.298924 9.996210 1.650146 36 1 0 2.576839 8.920260 6.596040 37 1 0 1.618836 4.621668 9.947167 38 1 0 1.191403 5.359525 11.987086 39 1 0 0.562284 6.197527 14.202319 40 1 0 0.636471 10.236015 12.709946 41 1 0 1.268485 9.385514 10.469674 42 1 0 4.668210 8.597162 4.970406 43 1 0 4.998975 6.932053 5.514907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799027 4.440962 4.571710 0.966541 0.000000 6 N 6.810317 5.668548 5.611096 4.194196 4.765887 7 N 6.490819 5.410742 3.612642 4.005728 4.648604 8 N 5.286656 5.479095 3.704640 2.858765 3.632386 9 N 2.601584 7.617500 4.740392 4.200518 4.263143 10 N 9.340412 14.577448 11.584343 11.709369 11.636340 11 C 7.241325 5.501676 4.854456 4.595968 5.169872 12 C 5.541080 5.628248 4.973927 3.035201 3.737574 13 C 4.252228 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850843 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523136 16 C 5.027758 2.346025 3.632033 2.790911 2.478383 17 C 6.311349 1.347070 4.090036 4.177302 3.810477 18 C 7.048754 2.372390 3.624360 5.064262 4.818926 19 C 6.719221 3.629336 2.369359 4.898384 4.851850 20 C 5.545522 4.066882 1.373696 3.767662 3.882418 21 C 2.805919 5.802967 2.867180 2.393047 2.697771 22 C 1.769257 6.642188 4.177210 2.860999 2.989367 23 C 1.680854 8.372441 6.592655 4.419034 4.366340 24 C 2.560235 8.511646 6.059291 4.890798 4.877586 25 C 3.989375 9.734776 7.067202 6.350158 6.313074 26 C 4.673061 10.798395 8.420159 7.290217 7.217805 27 C 6.051785 11.974034 9.437425 8.631340 8.551629 28 C 6.758063 12.189831 9.294716 9.125784 9.064915 29 C 6.313453 11.265407 8.093186 8.402050 8.370910 30 C 5.006614 10.011509 6.888802 7.019508 7.004679 31 C 8.181812 13.497677 10.540514 10.550478 10.482170 32 H 8.287280 5.793892 5.429631 5.613589 6.125580 33 H 4.976082 6.014429 5.567996 2.730990 3.430523 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797662 36 H 3.755797 6.091024 2.197192 3.374686 3.660566 37 H 2.414110 9.141037 7.660588 5.190282 5.092417 38 H 4.382214 10.826963 8.803285 7.130345 7.041936 39 H 6.736181 12.823219 10.462829 9.411623 9.314528 40 H 7.149968 11.629819 8.229004 9.037217 9.019519 41 H 4.964070 9.353411 5.950260 6.595751 6.614142 42 H 4.915401 6.231108 2.319011 3.301507 4.064194 43 H 3.896811 6.723812 3.877011 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025427 0.000000 10 N 15.551663 14.356987 13.522815 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516554 12 C 1.320120 2.205804 1.345766 6.786859 14.303559 13 C 3.592297 2.430298 1.440386 4.668060 12.103913 14 C 4.337862 3.386837 2.477414 3.778004 11.369502 15 C 4.484957 3.304176 2.947616 4.639433 12.053822 16 C 4.470669 3.855129 3.565058 5.563132 12.892548 17 C 5.183153 4.477033 4.553474 6.595676 13.670000 18 C 5.880369 4.692893 5.039127 6.838185 13.650333 19 C 5.869759 4.233038 4.611934 6.140166 12.897492 20 C 5.192176 3.494995 3.581926 5.041593 12.115587 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732211 5.833582 4.842602 1.341995 8.896677 23 C 8.440961 7.955042 6.795861 2.303915 7.769462 24 C 8.857023 8.010923 6.990609 1.335865 6.853909 25 C 10.280145 9.321198 8.355428 2.435643 5.383633 26 C 11.270037 10.483515 9.437393 3.713691 4.829004 27 C 12.590334 11.707431 10.706098 4.855403 3.506361 28 C 13.002166 11.894280 11.008962 5.056413 2.591694 29 C 12.161693 10.889734 10.103585 4.214285 3.508009 30 C 10.792417 9.567250 8.752309 2.829916 4.828921 31 C 14.406681 13.246715 12.391716 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434045 33 H 2.151091 3.232174 2.132621 6.574151 13.991479 34 H 4.291921 4.220759 3.696752 5.770611 13.117972 35 H 6.711912 5.591524 6.048862 7.762765 14.318815 36 H 6.271084 4.752654 4.175287 2.554831 9.726300 37 H 9.155526 8.850859 7.639632 3.340623 7.706699 38 H 11.113002 10.540804 9.409771 4.073032 5.627615 39 H 13.384788 12.610710 11.561514 5.818418 3.488854 40 H 12.663899 11.238487 10.557874 4.853390 3.490808 41 H 10.203380 8.824301 8.115081 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978107 43 H 3.976958 3.229450 2.076829 4.559101 11.819192 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177892 3.769880 2.560154 1.561603 0.000000 16 C 4.344726 3.973148 3.596000 2.563604 1.398168 17 C 4.845662 4.977254 4.736196 3.832048 2.395783 18 C 5.237630 5.729017 5.113388 4.359682 2.798106 19 C 5.075544 5.575839 4.446955 3.866967 2.435108 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825155 5.510362 3.564253 2.565715 3.609049 23 C 8.803971 7.155885 5.615619 4.720324 5.829876 24 C 9.012547 7.591853 5.670026 4.785937 5.750585 25 C 10.377623 9.017445 6.990909 6.156748 7.027556 26 C 11.481534 9.980680 8.107853 7.287177 8.231489 27 C 12.749203 11.304531 9.344671 8.548199 9.429082 28 C 13.017576 11.747455 9.605182 8.834268 9.585655 29 C 12.061796 10.948513 8.689420 7.934547 8.580382 30 C 10.717849 9.578544 7.347823 6.561122 7.249651 31 C 14.392044 13.155749 10.978230 10.229298 10.940153 32 H 1.081786 3.132140 4.452931 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495489 3.750798 3.837956 2.795646 2.181870 35 H 6.026294 6.686940 6.189005 5.445068 3.883778 36 H 5.947965 5.246323 2.895080 2.195103 2.667039 37 H 9.627314 7.870584 6.525829 5.665651 6.792314 38 H 11.451361 9.813092 8.150390 7.331459 8.366473 39 H 13.614491 12.086749 10.224311 9.433988 10.358348 40 H 12.455973 11.492267 9.143979 8.431335 8.956365 41 H 10.017147 9.040533 6.715205 5.953581 6.519241 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809477 2.400061 1.385718 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669995 4.969575 4.268542 2.992967 22 C 4.481337 5.646972 6.067226 5.479322 4.284501 23 C 6.414983 7.602369 8.202068 7.777745 6.647832 24 C 6.527184 7.604964 7.972638 7.379543 6.293732 25 C 7.832825 8.820460 9.069066 8.415463 7.410145 26 C 8.945328 9.968676 10.312252 9.730782 8.717233 27 C 10.172084 11.131880 11.384925 10.759293 9.803866 28 C 10.416331 11.275105 11.357266 10.635669 9.762945 29 C 9.485155 10.280405 10.246940 9.451555 8.620881 30 C 8.160472 9.013469 9.047373 8.270074 7.369426 31 C 11.776194 12.586633 12.607976 11.866767 11.047573 32 H 5.000547 5.241979 5.486650 5.394425 5.087135 33 H 4.300745 5.449098 6.348524 6.246867 5.236277 34 H 1.083692 2.129983 3.399071 3.891682 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837392 3.896469 2.686611 37 H 7.272346 8.465951 9.144911 8.791936 7.676545 38 H 8.983577 10.075345 10.557542 10.066574 9.009364 39 H 11.048906 12.032435 12.346662 11.765174 10.798681 40 H 9.907332 10.605304 10.431477 9.569852 8.831236 41 H 7.503722 8.288930 8.208065 7.354520 6.492996 42 H 4.066161 5.018158 5.097510 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791941 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842520 10.005949 11.351717 33 H 4.647220 5.271732 6.603631 7.213380 8.658357 34 H 3.873507 4.588188 6.223208 6.566513 7.935176 35 H 6.005751 7.061188 9.142918 8.881060 9.915803 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831901 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841462 2.712805 2.746674 2.167451 39 H 8.153622 6.872735 5.057061 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623392 3.405004 41 H 4.477393 3.778479 4.072635 2.667571 2.149537 42 H 2.693371 3.888244 6.088098 5.900047 7.096270 43 H 2.770795 3.486506 5.206106 5.384983 6.700196 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487280 13.738751 13.958787 12.959239 11.629358 33 H 9.507324 10.859022 11.417965 10.729580 9.360937 34 H 8.931280 10.212946 10.598110 9.781302 8.437586 35 H 11.153798 12.180433 12.100547 10.974762 9.830280 36 H 6.252465 7.325326 7.314266 6.223372 4.923585 37 H 2.884849 4.218159 5.266999 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560334 8.541189 7.253273 43 H 7.709321 8.960043 9.317228 8.507826 7.182329 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836668 4.164461 0.000000 34 H 11.984392 5.223668 3.852399 0.000000 35 H 13.307626 6.126663 7.329449 4.260472 0.000000 36 H 8.631985 6.781974 5.425846 4.510786 5.821473 37 H 6.598437 10.681444 7.212180 6.970578 10.069959 38 H 4.576431 12.486817 9.236123 8.839443 11.426822 39 H 2.672284 14.623209 11.575163 11.020815 13.142630 40 H 2.674148 13.303341 11.360274 10.304002 11.101877 41 H 4.593631 10.882856 8.935069 7.895905 8.978519 42 H 10.884166 4.586840 3.829284 4.541553 6.136276 43 H 10.692082 5.131896 2.758261 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534051 0.000000 38 H 6.607696 2.210974 0.000000 39 H 8.326295 4.658965 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805205 4.303146 4.959296 2.478228 42 H 2.668504 7.061968 8.473741 10.384850 8.879259 43 H 3.314900 6.033916 7.671998 9.782376 9.039701 41 42 43 41 H 0.000000 42 H 6.513185 0.000000 43 H 6.669763 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553871 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 2805.6467582258 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000036 -0.000020 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1783 1289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2734 1664. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 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 0.000000156 0.000000129 0.000000301 2 9 -0.000001565 -0.000000471 0.000000674 3 9 -0.000000548 -0.000000191 -0.000000436 4 8 -0.000000599 -0.000000175 -0.000000022 5 1 -0.000000530 -0.000000155 0.000000264 6 7 -0.000001525 -0.000000473 -0.000000647 7 7 -0.000001205 -0.000000325 -0.000000891 8 7 -0.000000973 -0.000000402 -0.000000654 9 7 0.000000524 0.000000051 0.000000079 10 7 0.000002567 0.000000828 0.000000498 11 6 -0.000001534 -0.000000608 -0.000000834 12 6 -0.000001130 -0.000000471 -0.000000719 13 6 -0.000000605 -0.000000200 -0.000000525 14 6 -0.000000581 -0.000000189 -0.000000070 15 6 -0.000000675 -0.000000307 0.000000075 16 6 -0.000001024 -0.000000310 0.000000282 17 6 -0.000001313 -0.000000455 0.000000442 18 6 -0.000001400 -0.000000603 0.000000180 19 6 -0.000000927 0.000000324 0.000000097 20 6 -0.000000680 -0.000000480 -0.000000063 21 6 -0.000000158 -0.000000065 0.000000000 22 6 0.000000231 0.000000107 -0.000000106 23 6 0.000000666 0.000000240 0.000000188 24 6 0.000000779 0.000000325 0.000000161 25 6 0.000001170 0.000000351 0.000000266 26 6 0.000001459 0.000000492 0.000000364 27 6 0.000001814 0.000000560 0.000000455 28 6 0.000001900 0.000000610 0.000000350 29 6 0.000001611 0.000000537 0.000000235 30 6 0.000001247 0.000000378 0.000000205 31 6 0.000002247 0.000000753 0.000000507 32 1 -0.000001802 -0.000000616 -0.000000903 33 1 -0.000001006 -0.000000320 -0.000000525 34 1 -0.000001070 -0.000000307 0.000000391 35 1 -0.000001452 -0.000000381 0.000000452 36 1 -0.000000059 -0.000000111 -0.000000247 37 1 0.000000808 0.000000311 0.000000389 38 1 0.000001376 0.000000478 0.000000476 39 1 0.000002017 0.000000664 0.000000580 40 1 0.000001680 0.000000530 0.000000202 41 1 0.000001034 0.000000327 0.000000104 42 1 -0.000000520 -0.000000217 -0.000000808 43 1 -0.000000402 -0.000000166 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000050 Search for a local minimum. Step number 130 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 130 DE= -3.18D-12 DEPred=-1.41D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00084 0.00282 0.00339 0.00519 0.00658 Eigenvalues --- 0.01128 0.01480 0.01556 0.01709 0.01799 Eigenvalues --- 0.01812 0.01851 0.01950 0.02072 0.02077 Eigenvalues --- 0.02106 0.02137 0.02139 0.02147 0.02179 Eigenvalues --- 0.02186 0.02192 0.02212 0.02220 0.02326 Eigenvalues --- 0.02406 0.02436 0.02490 0.02507 0.02553 Eigenvalues --- 0.02568 0.03973 0.04876 0.05029 0.05514 Eigenvalues --- 0.06031 0.06338 0.06828 0.07086 0.07527 Eigenvalues --- 0.07754 0.08555 0.09339 0.11387 0.12760 Eigenvalues --- 0.15092 0.15638 0.15787 0.15932 0.15960 Eigenvalues --- 0.15997 0.16007 0.16011 0.16063 0.16089 Eigenvalues --- 0.16236 0.16288 0.19007 0.21499 0.22072 Eigenvalues --- 0.22734 0.23019 0.23237 0.23606 0.23808 Eigenvalues --- 0.23838 0.24156 0.24242 0.24701 0.25013 Eigenvalues --- 0.25131 0.25340 0.25858 0.26321 0.26665 Eigenvalues --- 0.27740 0.28867 0.32101 0.33992 0.34303 Eigenvalues --- 0.34488 0.34590 0.34990 0.35243 0.35357 Eigenvalues --- 0.35368 0.35385 0.35452 0.35559 0.35856 Eigenvalues --- 0.35919 0.36154 0.36419 0.36701 0.40035 Eigenvalues --- 0.40578 0.40979 0.41438 0.42130 0.42619 Eigenvalues --- 0.43325 0.44051 0.44815 0.45743 0.45897 Eigenvalues --- 0.46693 0.46830 0.47069 0.48045 0.48685 Eigenvalues --- 0.49966 0.50724 0.51783 0.52374 0.52610 Eigenvalues --- 0.53443 0.54003 0.54539 0.55838 0.57367 Eigenvalues --- 0.60104 0.67192 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.70157319D-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= 8.43937248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000137 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 0.00000 0.00000 2.92593 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 0.00000 0.00000 -0.00000 -0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A23 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93523 -0.00000 0.00000 -0.00000 -0.00000 1.93523 A26 1.84591 0.00000 0.00000 0.00000 0.00000 1.84591 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12907 0.00000 0.00000 0.00000 0.00000 2.12907 A29 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 A30 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07191 A31 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A32 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A33 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12866 0.00000 0.00000 0.00000 0.00000 2.12866 A36 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A37 2.05880 -0.00000 0.00000 -0.00000 -0.00000 2.05880 A38 2.14128 -0.00000 0.00000 -0.00000 -0.00000 2.14128 A39 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A40 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.15415 0.00000 0.00000 0.00000 0.00000 2.15415 A43 2.22803 -0.00000 0.00000 -0.00000 -0.00000 2.22803 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 -0.00000 -0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 A55 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A56 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A57 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A64 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A67 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 A68 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A73 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08074 -0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D4 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76027 -0.00000 0.00000 0.00000 0.00000 -0.76027 D7 1.31328 0.00000 0.00000 0.00000 0.00000 1.31328 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 -0.00000 -0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 0.00000 0.00000 3.10575 D19 -0.03724 -0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78167 -0.00000 0.00000 0.00000 0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41289 0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08018 0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D29 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 -0.00000 0.00000 -0.00000 -0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 -0.00000 -0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 -0.00000 -0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 -0.00000 -0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16560 0.00000 0.00000 -0.00000 -0.00000 1.16560 D39 -0.04181 0.00000 0.00000 -0.00000 -0.00000 -0.04181 D40 -3.12765 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D41 2.00507 -0.00000 0.00000 -0.00000 -0.00000 2.00507 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 -0.00000 -0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 -0.00000 -0.00000 1.01770 D45 0.10055 0.00000 0.00000 0.00000 0.00000 0.10055 D46 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03395 D47 -1.94694 -0.00000 0.00000 0.00000 0.00000 -1.94694 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23852 0.00000 0.00000 0.00000 0.00000 2.23852 D50 -0.89599 0.00000 0.00000 0.00000 0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 0.00000 0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 -0.00000 -0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 -0.00000 -0.00000 0.05278 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03407 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D60 -0.05393 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 -0.00000 -0.00000 0.08508 D65 0.08447 -0.00000 0.00000 -0.00000 -0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 -0.00000 -0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 -0.00000 -0.00000 0.08274 D72 -3.11810 -0.00000 0.00000 -0.00000 -0.00000 -3.11810 D73 -3.06584 0.00000 0.00000 -0.00000 -0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 -0.00000 -0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00000 -0.00000 -3.09278 D80 0.04962 0.00000 0.00000 -0.00000 -0.00000 0.04962 D81 0.05910 -0.00000 0.00000 -0.00000 -0.00000 0.05909 D82 -3.08169 -0.00000 0.00000 -0.00000 -0.00000 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.163745D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7693 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6809 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3471 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3737 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4064 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3458 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.342 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3359 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5616 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4778 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3857 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0904 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4063 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0617 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2875 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4117 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3145 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7888 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.069 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.0986 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1313 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1828 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.271 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5447 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3011 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0212 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6776 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9258 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.657 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3816 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1545 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0143 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6958 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.246 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1298 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1189 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8156 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8803 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7626 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9273 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9869 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0116 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.712 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5691 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6352 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2305 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7441 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9632 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.2831 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9608 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6864 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.3836 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0806 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4621 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.4235 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6565 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0062 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3362 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7586 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4963 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6696 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.751 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.251 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9971 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.295 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3524 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3502 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5872 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1528 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2599 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.573 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.881 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5456 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6885 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2771 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0343 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.205 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8604 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9346 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6343 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0015 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3642 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6391 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1503 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2105 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0136 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9832 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.354 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5134 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0961 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7646 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1213 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5603 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2452 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1223 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6866 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.288 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7968 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2668 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0727 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0886 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.484 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3682 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7122 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9464 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.134 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0819 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1102 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2483 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2575 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5504 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4122 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5223 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4812 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4553 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9282 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.809 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6127 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7468 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4532 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1251 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.009 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.66 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0817 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7842 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3955 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2009 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8822 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9232 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8849 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3097 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7614 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8327 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5517 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8543 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2578 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.3363 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1773 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5517 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2463 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3793 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0244 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1064 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8397 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0296 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7865 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0902 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0263 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8504 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0793 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8749 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8398 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.206 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0916 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8079 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.493 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.328 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7406 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6538 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6596 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.946 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1808 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6231 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4558 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0136 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2031 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8432 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3859 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5677 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8286 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4156 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.125 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6308 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.843 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0861 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1118 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9591 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0409 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9682 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7206 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2067 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.058 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9582 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1143 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0711 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9678 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9451 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.016 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0145 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9428 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9464 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357230 7.722662 2 9 0 -0.350034 7.417883 1.469945 3 9 0 2.952532 10.149521 4.814068 4 8 0 2.729965 5.925614 5.047765 5 1 0 1.785341 5.732439 4.980158 6 7 0 5.158022 6.088375 1.631725 7 7 0 4.905991 8.150175 2.525445 8 7 0 4.745914 7.199241 3.470943 9 7 0 1.882794 7.727776 8.746260 10 7 0 -0.105416 9.146811 15.942435 11 6 0 5.151560 7.433767 1.444395 12 6 0 4.894505 5.980109 2.920737 13 6 0 4.414271 7.548979 4.828296 14 6 0 2.914468 7.317070 5.135126 15 6 0 2.014347 8.094519 4.123217 16 6 0 1.193768 7.391104 3.236239 17 6 0 0.433769 8.105526 2.322820 18 6 0 0.417060 9.501061 2.306705 19 6 0 1.256537 10.198852 3.160276 20 6 0 2.045262 9.486311 4.024097 21 6 0 2.562800 7.842213 6.470922 22 6 0 2.206195 7.121750 7.593396 23 6 0 1.769286 5.504718 9.340527 24 6 0 1.643062 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069941 6.427783 12.128683 27 6 0 0.715953 6.893176 13.384887 28 6 0 0.558407 8.268915 13.596052 29 6 0 0.758827 9.171517 12.542641 30 6 0 1.112063 8.695777 11.291328 31 6 0 0.192369 8.753054 14.890467 32 1 0 5.339389 7.900526 0.486733 33 1 0 4.803759 5.067506 3.491702 34 1 0 1.168455 6.308357 3.198745 35 1 0 -0.298924 9.996210 1.650146 36 1 0 2.576839 8.920260 6.596040 37 1 0 1.618836 4.621668 9.947167 38 1 0 1.191403 5.359525 11.987086 39 1 0 0.562284 6.197527 14.202319 40 1 0 0.636471 10.236015 12.709946 41 1 0 1.268485 9.385514 10.469674 42 1 0 4.668210 8.597162 4.970406 43 1 0 4.998975 6.932053 5.514907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799027 4.440962 4.571710 0.966541 0.000000 6 N 6.810317 5.668548 5.611096 4.194196 4.765887 7 N 6.490819 5.410742 3.612642 4.005728 4.648604 8 N 5.286656 5.479095 3.704640 2.858765 3.632386 9 N 2.601584 7.617500 4.740392 4.200518 4.263143 10 N 9.340412 14.577448 11.584343 11.709369 11.636340 11 C 7.241325 5.501676 4.854456 4.595968 5.169872 12 C 5.541080 5.628248 4.973927 3.035201 3.737574 13 C 4.252228 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850843 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523136 16 C 5.027758 2.346025 3.632033 2.790911 2.478383 17 C 6.311349 1.347070 4.090036 4.177302 3.810477 18 C 7.048754 2.372390 3.624360 5.064262 4.818926 19 C 6.719221 3.629336 2.369359 4.898384 4.851850 20 C 5.545522 4.066882 1.373696 3.767662 3.882418 21 C 2.805919 5.802967 2.867180 2.393047 2.697771 22 C 1.769257 6.642188 4.177210 2.860999 2.989367 23 C 1.680854 8.372441 6.592655 4.419034 4.366340 24 C 2.560235 8.511646 6.059291 4.890798 4.877586 25 C 3.989375 9.734776 7.067202 6.350158 6.313074 26 C 4.673061 10.798395 8.420159 7.290217 7.217805 27 C 6.051785 11.974034 9.437425 8.631340 8.551629 28 C 6.758063 12.189831 9.294716 9.125784 9.064915 29 C 6.313453 11.265407 8.093186 8.402050 8.370910 30 C 5.006614 10.011509 6.888802 7.019508 7.004679 31 C 8.181812 13.497677 10.540514 10.550478 10.482170 32 H 8.287280 5.793892 5.429631 5.613589 6.125580 33 H 4.976082 6.014429 5.567996 2.730990 3.430523 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797662 36 H 3.755797 6.091024 2.197192 3.374686 3.660566 37 H 2.414110 9.141037 7.660588 5.190282 5.092417 38 H 4.382214 10.826963 8.803285 7.130345 7.041936 39 H 6.736181 12.823219 10.462829 9.411623 9.314528 40 H 7.149968 11.629819 8.229004 9.037217 9.019519 41 H 4.964070 9.353411 5.950260 6.595751 6.614142 42 H 4.915401 6.231108 2.319011 3.301507 4.064194 43 H 3.896811 6.723812 3.877011 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025427 0.000000 10 N 15.551663 14.356987 13.522815 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516554 12 C 1.320120 2.205804 1.345766 6.786859 14.303559 13 C 3.592297 2.430298 1.440386 4.668060 12.103913 14 C 4.337862 3.386837 2.477414 3.778004 11.369502 15 C 4.484957 3.304176 2.947616 4.639433 12.053822 16 C 4.470669 3.855129 3.565058 5.563132 12.892548 17 C 5.183153 4.477033 4.553474 6.595676 13.670000 18 C 5.880369 4.692893 5.039127 6.838185 13.650333 19 C 5.869759 4.233038 4.611934 6.140166 12.897492 20 C 5.192176 3.494995 3.581926 5.041593 12.115587 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732211 5.833582 4.842602 1.341995 8.896677 23 C 8.440961 7.955042 6.795861 2.303915 7.769462 24 C 8.857023 8.010923 6.990609 1.335865 6.853909 25 C 10.280145 9.321198 8.355428 2.435643 5.383633 26 C 11.270037 10.483515 9.437393 3.713691 4.829004 27 C 12.590334 11.707431 10.706098 4.855403 3.506361 28 C 13.002166 11.894280 11.008962 5.056413 2.591694 29 C 12.161693 10.889734 10.103585 4.214285 3.508009 30 C 10.792417 9.567250 8.752309 2.829916 4.828921 31 C 14.406681 13.246715 12.391716 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434045 33 H 2.151091 3.232174 2.132621 6.574151 13.991479 34 H 4.291921 4.220759 3.696752 5.770611 13.117972 35 H 6.711912 5.591524 6.048862 7.762765 14.318815 36 H 6.271084 4.752654 4.175287 2.554831 9.726300 37 H 9.155526 8.850859 7.639632 3.340623 7.706699 38 H 11.113002 10.540804 9.409771 4.073032 5.627615 39 H 13.384788 12.610710 11.561514 5.818418 3.488854 40 H 12.663899 11.238487 10.557874 4.853390 3.490808 41 H 10.203380 8.824301 8.115081 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978107 43 H 3.976958 3.229450 2.076829 4.559101 11.819192 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177892 3.769880 2.560154 1.561603 0.000000 16 C 4.344726 3.973148 3.596000 2.563604 1.398168 17 C 4.845662 4.977254 4.736196 3.832048 2.395783 18 C 5.237630 5.729017 5.113388 4.359682 2.798106 19 C 5.075544 5.575839 4.446955 3.866967 2.435108 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825155 5.510362 3.564253 2.565715 3.609049 23 C 8.803971 7.155885 5.615619 4.720324 5.829876 24 C 9.012547 7.591853 5.670026 4.785937 5.750585 25 C 10.377623 9.017445 6.990909 6.156748 7.027556 26 C 11.481534 9.980680 8.107853 7.287177 8.231489 27 C 12.749203 11.304531 9.344671 8.548199 9.429082 28 C 13.017576 11.747455 9.605182 8.834268 9.585655 29 C 12.061796 10.948513 8.689420 7.934547 8.580382 30 C 10.717849 9.578544 7.347823 6.561122 7.249651 31 C 14.392044 13.155749 10.978230 10.229298 10.940153 32 H 1.081786 3.132140 4.452931 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495489 3.750798 3.837956 2.795646 2.181870 35 H 6.026294 6.686940 6.189005 5.445068 3.883778 36 H 5.947965 5.246323 2.895080 2.195103 2.667039 37 H 9.627314 7.870584 6.525829 5.665651 6.792314 38 H 11.451361 9.813092 8.150390 7.331459 8.366473 39 H 13.614491 12.086749 10.224311 9.433988 10.358348 40 H 12.455973 11.492267 9.143979 8.431335 8.956365 41 H 10.017147 9.040533 6.715205 5.953581 6.519241 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809477 2.400061 1.385718 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669995 4.969575 4.268542 2.992967 22 C 4.481337 5.646972 6.067226 5.479322 4.284501 23 C 6.414983 7.602369 8.202068 7.777745 6.647832 24 C 6.527184 7.604964 7.972638 7.379543 6.293732 25 C 7.832825 8.820460 9.069066 8.415463 7.410145 26 C 8.945328 9.968676 10.312252 9.730782 8.717233 27 C 10.172084 11.131880 11.384925 10.759293 9.803866 28 C 10.416331 11.275105 11.357266 10.635669 9.762945 29 C 9.485155 10.280405 10.246940 9.451555 8.620881 30 C 8.160472 9.013469 9.047373 8.270074 7.369426 31 C 11.776194 12.586633 12.607976 11.866767 11.047573 32 H 5.000547 5.241979 5.486650 5.394425 5.087135 33 H 4.300745 5.449098 6.348524 6.246867 5.236277 34 H 1.083692 2.129983 3.399071 3.891682 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837392 3.896469 2.686611 37 H 7.272346 8.465951 9.144911 8.791936 7.676545 38 H 8.983577 10.075345 10.557542 10.066574 9.009364 39 H 11.048906 12.032435 12.346662 11.765174 10.798681 40 H 9.907332 10.605304 10.431477 9.569852 8.831236 41 H 7.503722 8.288930 8.208065 7.354520 6.492996 42 H 4.066161 5.018158 5.097510 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791941 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842520 10.005949 11.351717 33 H 4.647220 5.271732 6.603631 7.213380 8.658357 34 H 3.873507 4.588188 6.223208 6.566513 7.935176 35 H 6.005751 7.061188 9.142918 8.881060 9.915803 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831901 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841462 2.712805 2.746674 2.167451 39 H 8.153622 6.872735 5.057061 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623392 3.405004 41 H 4.477393 3.778479 4.072635 2.667571 2.149537 42 H 2.693371 3.888244 6.088098 5.900047 7.096270 43 H 2.770795 3.486506 5.206106 5.384983 6.700196 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487280 13.738751 13.958787 12.959239 11.629358 33 H 9.507324 10.859022 11.417965 10.729580 9.360937 34 H 8.931280 10.212946 10.598110 9.781302 8.437586 35 H 11.153798 12.180433 12.100547 10.974762 9.830280 36 H 6.252465 7.325326 7.314266 6.223372 4.923585 37 H 2.884849 4.218159 5.266999 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560334 8.541189 7.253273 43 H 7.709321 8.960043 9.317228 8.507826 7.182329 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836668 4.164461 0.000000 34 H 11.984392 5.223668 3.852399 0.000000 35 H 13.307626 6.126663 7.329449 4.260472 0.000000 36 H 8.631985 6.781974 5.425846 4.510786 5.821473 37 H 6.598437 10.681444 7.212180 6.970578 10.069959 38 H 4.576431 12.486817 9.236123 8.839443 11.426822 39 H 2.672284 14.623209 11.575163 11.020815 13.142630 40 H 2.674148 13.303341 11.360274 10.304002 11.101877 41 H 4.593631 10.882856 8.935069 7.895905 8.978519 42 H 10.884166 4.586840 3.829284 4.541553 6.136276 43 H 10.692082 5.131896 2.758261 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534051 0.000000 38 H 6.607696 2.210974 0.000000 39 H 8.326295 4.658965 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805205 4.303146 4.959296 2.478228 42 H 2.668504 7.061968 8.473741 10.384850 8.879259 43 H 3.314900 6.033916 7.671998 9.782376 9.039701 41 42 43 41 H 0.000000 42 H 6.513185 0.000000 43 H 6.669763 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11947 -24.79431 -24.78985 -19.27128 -14.49950 Alpha occ. eigenvalues -- -14.44205 -14.43020 -14.41416 -14.39850 -10.35102 Alpha occ. eigenvalues -- -10.34108 -10.32146 -10.32117 -10.32006 -10.31295 Alpha occ. eigenvalues -- -10.30929 -10.30532 -10.29997 -10.29797 -10.29369 Alpha occ. eigenvalues -- -10.28543 -10.28521 -10.27607 -10.27379 -10.27300 Alpha occ. eigenvalues -- -10.26989 -10.26528 -10.25217 -10.24241 -10.21467 Alpha occ. eigenvalues -- -8.08673 -6.02340 -6.01971 -6.01803 -1.25269 Alpha occ. eigenvalues -- -1.24164 -1.12305 -1.10563 -1.03693 -0.94804 Alpha occ. eigenvalues -- -0.94327 -0.91737 -0.89669 -0.87925 -0.86969 Alpha occ. eigenvalues -- -0.86556 -0.83484 -0.80133 -0.80015 -0.77186 Alpha occ. eigenvalues -- -0.76165 -0.74544 -0.69589 -0.68511 -0.65802 Alpha occ. eigenvalues -- -0.65522 -0.63873 -0.62976 -0.62569 -0.61543 Alpha occ. eigenvalues -- -0.60194 -0.58830 -0.57127 -0.56732 -0.55119 Alpha occ. eigenvalues -- -0.54339 -0.53527 -0.52251 -0.51338 -0.51246 Alpha occ. eigenvalues -- -0.49748 -0.48816 -0.48155 -0.47701 -0.47423 Alpha occ. eigenvalues -- -0.47335 -0.46016 -0.45906 -0.45318 -0.44922 Alpha occ. eigenvalues -- -0.44205 -0.43889 -0.43425 -0.42936 -0.42697 Alpha occ. eigenvalues -- -0.42300 -0.40480 -0.40124 -0.38920 -0.38787 Alpha occ. eigenvalues -- -0.38632 -0.38114 -0.37228 -0.36119 -0.35660 Alpha occ. eigenvalues -- -0.35086 -0.33993 -0.33830 -0.32957 -0.32605 Alpha occ. eigenvalues -- -0.30932 -0.30019 -0.29214 -0.28383 -0.27170 Alpha occ. eigenvalues -- -0.26545 -0.24351 -0.19449 Alpha virt. eigenvalues -- -0.15651 -0.07461 -0.02470 -0.01471 0.00296 Alpha virt. eigenvalues -- 0.00810 0.01141 0.01785 0.03115 0.03626 Alpha virt. eigenvalues -- 0.05459 0.06883 0.08877 0.10228 0.10602 Alpha virt. eigenvalues -- 0.11211 0.12241 0.13228 0.14252 0.14400 Alpha virt. eigenvalues -- 0.15353 0.15711 0.16114 0.16942 0.17308 Alpha virt. eigenvalues -- 0.17898 0.17943 0.18180 0.18694 0.19503 Alpha virt. eigenvalues -- 0.20393 0.20799 0.21215 0.22398 0.22608 Alpha virt. eigenvalues -- 0.23373 0.24421 0.25137 0.26138 0.27158 Alpha virt. eigenvalues -- 0.27645 0.28993 0.29723 0.30585 0.30957 Alpha virt. eigenvalues -- 0.32604 0.33032 0.34770 0.35176 0.35755 Alpha virt. eigenvalues -- 0.36591 0.37846 0.38841 0.40353 0.40556 Alpha virt. eigenvalues -- 0.41694 0.43710 0.45035 0.45900 0.47452 Alpha virt. eigenvalues -- 0.48225 0.48926 0.49517 0.50223 0.50512 Alpha virt. eigenvalues -- 0.51049 0.52101 0.52734 0.53789 0.54156 Alpha virt. eigenvalues -- 0.54382 0.54621 0.55307 0.55480 0.56144 Alpha virt. eigenvalues -- 0.56730 0.57045 0.57942 0.58352 0.58545 Alpha virt. eigenvalues -- 0.59271 0.59634 0.60032 0.60122 0.60615 Alpha virt. eigenvalues -- 0.61251 0.62072 0.62497 0.62883 0.63106 Alpha virt. eigenvalues -- 0.64527 0.64889 0.65510 0.65945 0.66320 Alpha virt. eigenvalues -- 0.66861 0.67325 0.67519 0.67932 0.68931 Alpha virt. eigenvalues -- 0.70576 0.71041 0.71336 0.71961 0.72706 Alpha virt. eigenvalues -- 0.72976 0.73542 0.74410 0.75143 0.76225 Alpha virt. eigenvalues -- 0.76673 0.77678 0.77998 0.78208 0.79016 Alpha virt. eigenvalues -- 0.79485 0.79806 0.80272 0.80735 0.81061 Alpha virt. eigenvalues -- 0.82522 0.82955 0.83752 0.84081 0.84125 Alpha virt. eigenvalues -- 0.84666 0.85312 0.86437 0.86855 0.87125 Alpha virt. eigenvalues -- 0.87517 0.88276 0.88696 0.89146 0.89596 Alpha virt. eigenvalues -- 0.90626 0.90787 0.91148 0.92300 0.93092 Alpha virt. eigenvalues -- 0.93501 0.94566 0.95142 0.95610 0.97220 Alpha virt. eigenvalues -- 0.98050 0.98809 0.99587 1.00209 1.01380 Alpha virt. eigenvalues -- 1.02333 1.03285 1.04786 1.06097 1.06961 Alpha virt. eigenvalues -- 1.08427 1.10503 1.11823 1.12142 1.13482 Alpha virt. eigenvalues -- 1.13811 1.15765 1.16798 1.17187 1.18720 Alpha virt. eigenvalues -- 1.19996 1.20812 1.22094 1.23278 1.23453 Alpha virt. eigenvalues -- 1.24541 1.24756 1.25644 1.26198 1.28298 Alpha virt. eigenvalues -- 1.28458 1.30264 1.30655 1.31180 1.31673 Alpha virt. eigenvalues -- 1.32177 1.33612 1.35010 1.35742 1.36146 Alpha virt. eigenvalues -- 1.37013 1.37174 1.37699 1.38074 1.38808 Alpha virt. eigenvalues -- 1.39671 1.40647 1.41763 1.42566 1.43084 Alpha virt. eigenvalues -- 1.44242 1.45086 1.46206 1.46984 1.47653 Alpha virt. eigenvalues -- 1.48169 1.49458 1.50176 1.50517 1.50919 Alpha virt. eigenvalues -- 1.52078 1.52331 1.53874 1.54393 1.55676 Alpha virt. eigenvalues -- 1.58264 1.58958 1.62169 1.63349 1.64730 Alpha virt. eigenvalues -- 1.66724 1.67442 1.69198 1.70976 1.72346 Alpha virt. eigenvalues -- 1.73550 1.75113 1.76342 1.76873 1.77643 Alpha virt. eigenvalues -- 1.78544 1.78920 1.79685 1.80543 1.81438 Alpha virt. eigenvalues -- 1.82190 1.82585 1.83584 1.84013 1.85145 Alpha virt. eigenvalues -- 1.85949 1.87795 1.88498 1.88961 1.89430 Alpha virt. eigenvalues -- 1.90197 1.91857 1.92101 1.92559 1.92805 Alpha virt. eigenvalues -- 1.93581 1.93674 1.95577 1.95820 1.96616 Alpha virt. eigenvalues -- 1.96690 1.97443 1.97669 1.98904 2.00187 Alpha virt. eigenvalues -- 2.00899 2.01672 2.03155 2.03547 2.04087 Alpha virt. eigenvalues -- 2.05507 2.05901 2.06549 2.07371 2.07907 Alpha virt. eigenvalues -- 2.09146 2.10353 2.10958 2.11452 2.12244 Alpha virt. eigenvalues -- 2.13385 2.13585 2.15246 2.16494 2.17641 Alpha virt. eigenvalues -- 2.19441 2.20781 2.22791 2.23585 2.25173 Alpha virt. eigenvalues -- 2.25483 2.26298 2.27319 2.28354 2.28754 Alpha virt. eigenvalues -- 2.28873 2.30213 2.31122 2.31307 2.32153 Alpha virt. eigenvalues -- 2.32748 2.33484 2.34978 2.36072 2.37638 Alpha virt. eigenvalues -- 2.38223 2.39496 2.40042 2.40346 2.41085 Alpha virt. eigenvalues -- 2.43154 2.43745 2.44299 2.44744 2.45686 Alpha virt. eigenvalues -- 2.47835 2.48106 2.49056 2.49905 2.50183 Alpha virt. eigenvalues -- 2.50566 2.51816 2.52444 2.53413 2.53583 Alpha virt. eigenvalues -- 2.55508 2.56278 2.57878 2.59148 2.60233 Alpha virt. eigenvalues -- 2.60507 2.61077 2.62370 2.63213 2.63940 Alpha virt. eigenvalues -- 2.64447 2.65008 2.65264 2.66751 2.67355 Alpha virt. eigenvalues -- 2.67783 2.68913 2.70490 2.70924 2.71831 Alpha virt. eigenvalues -- 2.72879 2.75337 2.77169 2.77904 2.78640 Alpha virt. eigenvalues -- 2.81510 2.82487 2.83415 2.83882 2.84041 Alpha virt. eigenvalues -- 2.85783 2.88285 2.89893 2.91759 2.94912 Alpha virt. eigenvalues -- 2.96263 2.97449 2.98550 2.99475 3.05508 Alpha virt. eigenvalues -- 3.05932 3.07818 3.08161 3.10391 3.13536 Alpha virt. eigenvalues -- 3.15567 3.17644 3.19271 3.20199 3.22071 Alpha virt. eigenvalues -- 3.26532 3.27612 3.31749 3.34263 3.37216 Alpha virt. eigenvalues -- 3.40076 3.42592 3.42933 3.45737 3.46076 Alpha virt. eigenvalues -- 3.49724 3.52527 3.53076 3.58382 3.68845 Alpha virt. eigenvalues -- 3.80758 3.84988 3.96138 4.04910 4.05901 Alpha virt. eigenvalues -- 4.07220 4.10409 4.13203 4.14502 4.16556 Alpha virt. eigenvalues -- 4.16856 4.18861 4.20114 4.24232 4.24747 Alpha virt. eigenvalues -- 4.30294 4.33830 4.35815 4.39893 4.43326 Alpha virt. eigenvalues -- 4.44041 4.44710 4.48773 4.55053 4.64062 Alpha virt. eigenvalues -- 4.66321 4.72808 4.80143 4.92108 5.22430 Alpha virt. eigenvalues -- 5.49857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.168917 -0.000000 -0.000003 0.022582 -0.000947 0.000000 2 F -0.000000 9.113435 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.159252 0.000010 0.000001 -0.000000 4 O 0.022582 0.000000 0.000010 8.205059 0.290687 -0.000062 5 H -0.000947 0.000000 0.000001 0.290687 0.371222 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.775871 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.070009 8 N -0.000028 -0.000000 -0.000398 -0.002571 -0.000199 -0.076147 9 N -0.075020 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451040 12 C 0.000002 -0.000000 -0.000010 0.003967 -0.000340 0.505741 13 C -0.000036 0.000000 -0.003646 -0.068452 0.008224 0.005714 14 C -0.001955 -0.000021 -0.002108 0.200684 -0.025191 -0.000048 15 C 0.000891 0.004458 -0.063727 -0.035939 -0.006196 -0.000099 16 C -0.000034 -0.042652 0.002016 -0.003947 0.004920 -0.000215 17 C -0.000010 0.272320 0.000168 0.000873 0.000018 -0.000011 18 C 0.000001 -0.042944 0.001825 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004090 -0.038646 -0.000078 0.000005 0.000001 20 C -0.000071 0.000028 0.235744 0.002486 0.000389 0.000011 21 C -0.073248 0.000000 -0.003119 -0.056954 -0.003650 -0.000001 22 C 0.267952 0.000000 0.000887 -0.007647 0.001195 0.000000 23 C 0.320650 0.000000 0.000000 0.000652 -0.000145 0.000000 24 C -0.071151 0.000000 -0.000000 0.000025 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-0.006473 -0.009876 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004459 -0.034835 0.002610 0.002780 -0.038675 0.000000 26 C 0.002190 0.375125 -0.026349 0.000444 0.004142 0.000000 27 C 0.000074 -0.028546 0.381042 0.003680 0.000421 -0.000000 28 C 0.000001 0.003308 -0.038261 -0.039111 0.003440 0.000000 29 C 0.000001 0.000488 0.003588 0.381598 -0.031493 -0.000000 30 C -0.000151 0.004008 0.000522 -0.026610 0.378939 -0.000000 31 C 0.000000 -0.000193 -0.005006 -0.005141 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 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 0.000072 0.000364 37 H 0.425325 0.002532 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002532 0.516222 -0.003993 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003993 0.501881 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503472 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504357 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483604 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016725 43 1 S 0.000997 2 F -0.000000 3 F 0.000162 4 O -0.001380 5 H -0.000284 6 N 0.000116 7 N 0.002457 8 N -0.036175 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001006 13 C 0.388005 14 C -0.039983 15 C 0.005750 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002626 22 C 0.001055 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001042 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016725 43 H 0.496818 Mulliken charges: 1 1 S 0.461271 2 F -0.308187 3 F -0.321737 4 O -0.566987 5 H 0.359438 6 N -0.521608 7 N -0.287030 8 N -0.303614 9 N -0.493505 10 N -0.526318 11 C 0.185786 12 C 0.285852 13 C -0.072072 14 C 0.144950 15 C -0.012766 16 C -0.241794 17 C 0.347774 18 C -0.248114 19 C -0.211866 20 C 0.286662 21 C -0.056495 22 C 0.041931 23 C -0.344046 24 C 0.290943 25 C 0.047774 26 C -0.150090 27 C -0.113783 28 C 0.037350 29 C -0.107627 30 C -0.132947 31 C 0.286321 32 H 0.168226 33 H 0.193763 34 H 0.160452 35 H 0.143577 36 H 0.221559 37 H 0.239819 38 H 0.171744 39 H 0.183722 40 H 0.182596 41 H 0.178809 42 H 0.198397 43 H 0.201870 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.461271 2 F -0.308187 3 F -0.321737 4 O -0.207550 6 N -0.521608 7 N -0.287030 8 N -0.303614 9 N -0.493505 10 N -0.526318 11 C 0.354012 12 C 0.479615 13 C 0.328195 14 C 0.144950 15 C -0.012766 16 C -0.081342 17 C 0.347774 18 C -0.104537 19 C -0.211866 20 C 0.286662 21 C 0.165064 22 C 0.041931 23 C -0.104227 24 C 0.290943 25 C 0.047774 26 C 0.021655 27 C 0.069939 28 C 0.037350 29 C 0.074969 30 C 0.045862 31 C 0.286321 Electronic spatial extent (au): = 101862.0625 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= -11.1304 Z= 8.7977 Tot= 14.2071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8582 YY= -344.1929 ZZ= -151.9095 XY= -8.0958 XZ= 44.6710 YZ= -26.4841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1286 YY= -118.2060 ZZ= 74.0774 XY= -8.0958 XZ= 44.6710 YZ= -26.4841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.4546 YYY= -6010.6363 ZZZ= -4849.5888 XYY= -549.7721 XXY= -1394.9266 XXZ= -1136.7195 XZZ= 128.7121 YZZ= -2133.4343 YYZ= -2018.4079 XYZ= 231.5027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7815.0922 YYYY= -85142.0647 ZZZZ= -107083.8692 XXXY= -8331.2861 XXXZ= -5380.9136 YYYX= -10591.1998 YYYZ= -38194.3731 ZZZX= -368.6941 ZZZY= -49722.1626 XXYY= -12411.1251 XXZZ= -12282.3136 YYZZ= -34528.4411 XXYZ= -8930.4239 YYXZ= -757.0470 ZZXY= 425.7631 N-N= 2.805646758226D+03 E-N=-9.715540235946D+03 KE= 1.740979291228D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\28-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S, 2.2006019382,5.3572304668,7.7226621063\F,-0.3500337046,7.4178828379,1. 4699447484\F,2.9525316754,10.1495209682,4.8140680441\O,2.7299648126,5. 9256144931,5.0477647293\H,1.7853407074,5.732439064,4.9801583779\N,5.15 80217611,6.0883753898,1.6317247464\N,4.9059914609,8.150174844,2.525445 4947\N,4.7459137024,7.1992406459,3.4709431209\N,1.8827936406,7.7277758 484,8.7462597626\N,-0.1054156843,9.1468113117,15.9424346715\C,5.151560 4225,7.4337671126,1.4443954393\C,4.8945046588,5.980109398,2.9207373048 \C,4.4142709927,7.5489788109,4.828296194\C,2.9144680605,7.3170702617,5 .1351261003\C,2.0143470434,8.0945192635,4.1232166735\C,1.1937675845,7. 391103858,3.2362388648\C,0.4337694729,8.1055264007,2.3228197399\C,0.41 70604608,9.5010607943,2.3067053512\C,1.256536515,10.1988521314,3.16027 58314\C,2.0452615645,9.4863111549,4.0240973232\C,2.5628002142,7.842213 3812,6.4709219156\C,2.2061951712,7.1217497275,7.5933963434\C,1.7692855 154,5.5047175891,9.3405265441\C,1.6430619947,6.8513705023,9.7255342428 \C,1.2706596007,7.3210375457,11.0683733588\C,1.0699409798,6.4277832046 ,12.128683317\C,0.7159533473,6.8931763936,13.3848869903\C,0.558407183, 8.2689147075,13.5960516232\C,0.7588265839,9.1715174949,12.5426405665\C ,1.1120631972,8.6957767591,11.2913279405\C,0.1923689618,8.7530536866,1 4.890466825\H,5.3393894893,7.9005261518,0.4867332242\H,4.8037593954,5. 067505733,3.4917016371\H,1.1684547085,6.3083568279,3.1987451329\H,-0.2 989237923,9.9962099071,1.6501455454\H,2.5768386465,8.9202597392,6.5960 399027\H,1.6188357436,4.6216676606,9.9471669926\H,1.1914026722,5.35952 54238,11.9870864566\H,0.5622844131,6.1975273607,14.2023192127\H,0.6364 707836,10.2360147038,12.7099463743\H,1.2684852532,9.3855144105,10.4696 739565\H,4.668210496,8.5971624871,4.9704058954\H,4.9989753563,6.932052 5467,5.5149073782\\Version=ES64L-G16RevA.03\HF=-1753.1030363\RMSD=4.04 5e-09\RMSF=7.948e-07\Dipole=0.2935298,-4.3790326,3.4612906\Quadrupole= 32.8085621,-87.8832856,55.0747235,-6.0189969,33.2117775,-19.6902435\PG =C01 [X(C21H13F2N5O1S1)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 17 hours 54 minutes 22.2 seconds. Elapsed time: 0 days 4 hours 28 minutes 55.6 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 23:27:16 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-98628.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2006019382,5.3572304668,7.7226621063 F,0,-0.3500337046,7.4178828379,1.4699447484 F,0,2.9525316754,10.1495209682,4.8140680441 O,0,2.7299648126,5.9256144931,5.0477647293 H,0,1.7853407074,5.732439064,4.9801583779 N,0,5.1580217611,6.0883753898,1.6317247464 N,0,4.9059914609,8.150174844,2.5254454947 N,0,4.7459137024,7.1992406459,3.4709431209 N,0,1.8827936406,7.7277758484,8.7462597626 N,0,-0.1054156843,9.1468113117,15.9424346715 C,0,5.1515604225,7.4337671126,1.4443954393 C,0,4.8945046588,5.980109398,2.9207373048 C,0,4.4142709927,7.5489788109,4.828296194 C,0,2.9144680605,7.3170702617,5.1351261003 C,0,2.0143470434,8.0945192635,4.1232166735 C,0,1.1937675845,7.391103858,3.2362388648 C,0,0.4337694729,8.1055264007,2.3228197399 C,0,0.4170604608,9.5010607943,2.3067053512 C,0,1.256536515,10.1988521314,3.1602758314 C,0,2.0452615645,9.4863111549,4.0240973232 C,0,2.5628002142,7.8422133812,6.4709219156 C,0,2.2061951712,7.1217497275,7.5933963434 C,0,1.7692855154,5.5047175891,9.3405265441 C,0,1.6430619947,6.8513705023,9.7255342428 C,0,1.2706596007,7.3210375457,11.0683733588 C,0,1.0699409798,6.4277832046,12.128683317 C,0,0.7159533473,6.8931763936,13.3848869903 C,0,0.558407183,8.2689147075,13.5960516232 C,0,0.7588265839,9.1715174949,12.5426405665 C,0,1.1120631972,8.6957767591,11.2913279405 C,0,0.1923689618,8.7530536866,14.890466825 H,0,5.3393894893,7.9005261518,0.4867332242 H,0,4.8037593954,5.067505733,3.4917016371 H,0,1.1684547085,6.3083568279,3.1987451329 H,0,-0.2989237923,9.9962099071,1.6501455454 H,0,2.5768386465,8.9202597392,6.5960399027 H,0,1.6188357436,4.6216676606,9.9471669926 H,0,1.1914026722,5.3595254238,11.9870864566 H,0,0.5622844131,6.1975273607,14.2023192127 H,0,0.6364707836,10.2360147038,12.7099463743 H,0,1.2684852532,9.3855144105,10.4696739565 H,0,4.668210496,8.5971624871,4.9704058954 H,0,4.9989753563,6.9320525467,5.5149073782 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7693 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6809 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3471 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3737 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9665 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3584 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3201 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3505 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3199 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3458 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4404 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.342 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.162 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5483 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5616 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4778 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3865 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0837 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3957 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3857 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0904 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3697 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3806 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0854 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4063 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0819 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4705 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4009 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4017 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3856 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4016 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4296 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3845 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0617 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2875 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4117 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3145 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7888 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.069 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.0986 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1313 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1828 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.271 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5447 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3011 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0212 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6776 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.9258 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.657 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3816 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1545 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0143 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6958 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.246 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.1298 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1189 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8156 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8803 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.7626 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9273 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9869 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.0116 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.712 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.5691 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6352 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2305 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7441 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9632 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.2831 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 117.9608 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.6864 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.3836 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0806 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.4621 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.4235 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.6565 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0062 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3362 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7586 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4963 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.6696 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.751 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.251 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9971 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.295 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3524 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3502 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5872 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1528 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2599 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.573 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.881 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5456 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6885 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2771 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0343 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.205 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8604 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9346 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6343 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0015 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3642 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6391 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1503 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2105 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0136 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9832 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.354 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5134 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0961 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7646 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.1213 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -43.5603 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.2452 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1223 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6866 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.288 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7968 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2668 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.0727 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0886 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.484 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3682 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7122 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.9464 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.134 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0819 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1102 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.2483 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2575 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5504 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.4122 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5223 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4812 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.4553 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9282 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.809 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.6127 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.7468 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.4532 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.1251 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.009 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.66 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.0817 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.7842 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3955 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2009 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.8822 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -61.9232 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.8849 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3097 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.7614 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.8327 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.5517 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.8543 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.2578 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.3363 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1773 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5517 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2463 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.3793 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0244 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1064 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.8397 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0296 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7865 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0902 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0263 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8504 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.0793 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.8749 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8398 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.206 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0916 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.8079 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.493 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.328 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7406 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.6538 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6596 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.946 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1808 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6231 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4558 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0136 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2031 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8432 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3859 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5677 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8286 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4156 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.125 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6308 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.843 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0861 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1118 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9591 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0409 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9682 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7206 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2067 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.058 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9582 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8695 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1143 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0711 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9678 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9451 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.016 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0145 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9428 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9464 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0181 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 2.200602 5.357230 7.722662 2 9 0 -0.350034 7.417883 1.469945 3 9 0 2.952532 10.149521 4.814068 4 8 0 2.729965 5.925614 5.047765 5 1 0 1.785341 5.732439 4.980158 6 7 0 5.158022 6.088375 1.631725 7 7 0 4.905991 8.150175 2.525445 8 7 0 4.745914 7.199241 3.470943 9 7 0 1.882794 7.727776 8.746260 10 7 0 -0.105416 9.146811 15.942435 11 6 0 5.151560 7.433767 1.444395 12 6 0 4.894505 5.980109 2.920737 13 6 0 4.414271 7.548979 4.828296 14 6 0 2.914468 7.317070 5.135126 15 6 0 2.014347 8.094519 4.123217 16 6 0 1.193768 7.391104 3.236239 17 6 0 0.433769 8.105526 2.322820 18 6 0 0.417060 9.501061 2.306705 19 6 0 1.256537 10.198852 3.160276 20 6 0 2.045262 9.486311 4.024097 21 6 0 2.562800 7.842213 6.470922 22 6 0 2.206195 7.121750 7.593396 23 6 0 1.769286 5.504718 9.340527 24 6 0 1.643062 6.851371 9.725534 25 6 0 1.270660 7.321038 11.068373 26 6 0 1.069941 6.427783 12.128683 27 6 0 0.715953 6.893176 13.384887 28 6 0 0.558407 8.268915 13.596052 29 6 0 0.758827 9.171517 12.542641 30 6 0 1.112063 8.695777 11.291328 31 6 0 0.192369 8.753054 14.890467 32 1 0 5.339389 7.900526 0.486733 33 1 0 4.803759 5.067506 3.491702 34 1 0 1.168455 6.308357 3.198745 35 1 0 -0.298924 9.996210 1.650146 36 1 0 2.576839 8.920260 6.596040 37 1 0 1.618836 4.621668 9.947167 38 1 0 1.191403 5.359525 11.987086 39 1 0 0.562284 6.197527 14.202319 40 1 0 0.636471 10.236015 12.709946 41 1 0 1.268485 9.385514 10.469674 42 1 0 4.668210 8.597162 4.970406 43 1 0 4.998975 6.932053 5.514907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060347 0.000000 3 F 5.656091 5.436170 0.000000 4 O 2.785384 4.951167 4.236217 0.000000 5 H 2.799027 4.440962 4.571710 0.966541 0.000000 6 N 6.810317 5.668548 5.611096 4.194196 4.765887 7 N 6.490819 5.410742 3.612642 4.005728 4.648604 8 N 5.286656 5.479095 3.704640 2.858765 3.632386 9 N 2.601584 7.617500 4.740392 4.200518 4.263143 10 N 9.340412 14.577448 11.584343 11.709369 11.636340 11 C 7.241325 5.501676 4.854456 4.595968 5.169872 12 C 5.541080 5.628248 4.973927 3.035201 3.737574 13 C 4.252228 5.830464 2.983237 2.349546 3.199086 14 C 3.323540 4.909245 2.850843 1.406351 1.951922 15 C 4.525864 3.617732 2.362308 2.463949 2.523136 16 C 5.027758 2.346025 3.632033 2.790911 2.478383 17 C 6.311349 1.347070 4.090036 4.177302 3.810477 18 C 7.048754 2.372390 3.624360 5.064262 4.818926 19 C 6.719221 3.629336 2.369359 4.898384 4.851850 20 C 5.545522 4.066882 1.373696 3.767662 3.882418 21 C 2.805919 5.802967 2.867180 2.393047 2.697771 22 C 1.769257 6.642188 4.177210 2.860999 2.989367 23 C 1.680854 8.372441 6.592655 4.419034 4.366340 24 C 2.560235 8.511646 6.059291 4.890798 4.877586 25 C 3.989375 9.734776 7.067202 6.350158 6.313074 26 C 4.673061 10.798395 8.420159 7.290217 7.217805 27 C 6.051785 11.974034 9.437425 8.631340 8.551629 28 C 6.758063 12.189831 9.294716 9.125784 9.064915 29 C 6.313453 11.265407 8.093186 8.402050 8.370910 30 C 5.006614 10.011509 6.888802 7.019508 7.004679 31 C 8.181812 13.497677 10.540514 10.550478 10.482170 32 H 8.287280 5.793892 5.429631 5.613589 6.125580 33 H 4.976082 6.014429 5.567996 2.730990 3.430523 34 H 4.736644 2.554527 4.532851 2.450241 1.971208 35 H 8.040101 2.585122 4.539369 6.106368 5.797662 36 H 3.755797 6.091024 2.197192 3.374686 3.660566 37 H 2.414110 9.141037 7.660588 5.190282 5.092417 38 H 4.382214 10.826963 8.803285 7.130345 7.041936 39 H 6.736181 12.823219 10.462829 9.411623 9.314528 40 H 7.149968 11.629819 8.229004 9.037217 9.019519 41 H 4.964070 9.353411 5.950260 6.595751 6.614142 42 H 4.915401 6.231108 2.319011 3.301507 4.064194 43 H 3.896811 6.723812 3.877011 2.525777 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187825 1.350506 0.000000 9 N 8.001960 6.929407 6.025427 0.000000 10 N 15.551663 14.356987 13.522815 7.599445 0.000000 11 C 1.358386 1.319929 2.080011 8.005529 15.516554 12 C 1.320120 2.205804 1.345766 6.786859 14.303559 13 C 3.592297 2.430298 1.440386 4.668060 12.103913 14 C 4.337862 3.386837 2.477414 3.778004 11.369502 15 C 4.484957 3.304176 2.947616 4.639433 12.053822 16 C 4.470669 3.855129 3.565058 5.563132 12.892548 17 C 5.183153 4.477033 4.553474 6.595676 13.670000 18 C 5.880369 4.692893 5.039127 6.838185 13.650333 19 C 5.869759 4.233038 4.611934 6.140166 12.897492 20 C 5.192176 3.494995 3.581926 5.041593 12.115587 21 C 5.764456 4.599149 3.765537 2.377534 9.926274 22 C 6.732211 5.833582 4.842602 1.341995 8.896677 23 C 8.440961 7.955042 6.795861 2.303915 7.769462 24 C 8.857023 8.010923 6.990609 1.335865 6.853909 25 C 10.280145 9.321198 8.355428 2.435643 5.383633 26 C 11.270037 10.483515 9.437393 3.713691 4.829004 27 C 12.590334 11.707431 10.706098 4.855403 3.506361 28 C 13.002166 11.894280 11.008962 5.056413 2.591694 29 C 12.161693 10.889734 10.103585 4.214285 3.508009 30 C 10.792417 9.567250 8.752309 2.829916 4.828921 31 C 14.406681 13.246715 12.391716 6.454457 1.162049 32 H 2.151230 2.099168 3.122423 8.955316 16.434045 33 H 2.151091 3.232174 2.132621 6.574151 13.991479 34 H 4.291921 4.220759 3.696752 5.770611 13.117972 35 H 6.711912 5.591524 6.048862 7.762765 14.318815 36 H 6.271084 4.752654 4.175287 2.554831 9.726300 37 H 9.155526 8.850859 7.639632 3.340623 7.706699 38 H 11.113002 10.540804 9.409771 4.073032 5.627615 39 H 13.384788 12.610710 11.561514 5.818418 3.488854 40 H 12.663899 11.238487 10.557874 4.853390 3.490808 41 H 10.203380 8.824301 8.115081 2.468933 5.647627 42 H 4.204845 2.496832 2.051490 4.771944 11.978107 43 H 3.976958 3.229450 2.076829 4.559101 11.819192 11 12 13 14 15 11 C 0.000000 12 C 2.087770 0.000000 13 C 3.465206 2.516099 0.000000 14 C 4.317371 3.257534 1.548333 0.000000 15 C 4.177892 3.769880 2.560154 1.561603 0.000000 16 C 4.344726 3.973148 3.596000 2.563604 1.398168 17 C 4.845662 4.977254 4.736196 3.832048 2.395783 18 C 5.237630 5.729017 5.113388 4.359682 2.798106 19 C 5.075544 5.575839 4.446955 3.866967 2.435108 20 C 4.529558 4.650703 3.164206 2.587569 1.395659 21 C 5.668728 4.637681 2.492418 1.477767 2.424083 22 C 6.825155 5.510362 3.564253 2.565715 3.609049 23 C 8.803971 7.155885 5.615619 4.720324 5.829876 24 C 9.012547 7.591853 5.670026 4.785937 5.750585 25 C 10.377623 9.017445 6.990909 6.156748 7.027556 26 C 11.481534 9.980680 8.107853 7.287177 8.231489 27 C 12.749203 11.304531 9.344671 8.548199 9.429082 28 C 13.017576 11.747455 9.605182 8.834268 9.585655 29 C 12.061796 10.948513 8.689420 7.934547 8.580382 30 C 10.717849 9.578544 7.347823 6.561122 7.249651 31 C 14.392044 13.155749 10.978230 10.229298 10.940153 32 H 1.081786 3.132140 4.452931 5.275246 4.931283 33 H 3.148273 1.080315 2.845329 3.366126 4.164426 34 H 4.495489 3.750798 3.837956 2.795646 2.181870 35 H 6.026294 6.686940 6.189005 5.445068 3.883778 36 H 5.947965 5.246323 2.895080 2.195103 2.667039 37 H 9.627314 7.870584 6.525829 5.665651 6.792314 38 H 11.451361 9.813092 8.150390 7.331459 8.366473 39 H 13.614491 12.086749 10.224311 9.433988 10.358348 40 H 12.455973 11.492267 9.143979 8.431335 8.956365 41 H 10.017147 9.040533 6.715205 5.953581 6.519241 42 H 3.744311 3.331864 1.087828 2.177471 2.830790 43 H 4.104152 2.765290 1.092663 2.153519 3.492297 16 17 18 19 20 16 C 0.000000 17 C 1.386482 0.000000 18 C 2.432946 1.395727 0.000000 19 C 2.809477 2.400061 1.385718 0.000000 20 C 2.394923 2.719893 2.366578 1.369668 0.000000 21 C 3.541317 4.669995 4.969575 4.268542 2.992967 22 C 4.481337 5.646972 6.067226 5.479322 4.284501 23 C 6.414983 7.602369 8.202068 7.777745 6.647832 24 C 6.527184 7.604964 7.972638 7.379543 6.293732 25 C 7.832825 8.820460 9.069066 8.415463 7.410145 26 C 8.945328 9.968676 10.312252 9.730782 8.717233 27 C 10.172084 11.131880 11.384925 10.759293 9.803866 28 C 10.416331 11.275105 11.357266 10.635669 9.762945 29 C 9.485155 10.280405 10.246940 9.451555 8.620881 30 C 8.160472 9.013469 9.047373 8.270074 7.369426 31 C 11.776194 12.586633 12.607976 11.866767 11.047573 32 H 5.000547 5.241979 5.486650 5.394425 5.087135 33 H 4.300745 5.449098 6.348524 6.246867 5.236277 34 H 1.083692 2.129983 3.399071 3.891682 3.398439 35 H 3.395644 2.136355 1.090356 2.177387 3.375033 36 H 3.942013 4.849427 4.837392 3.896469 2.686611 37 H 7.272346 8.465951 9.144911 8.791936 7.676545 38 H 8.983577 10.075345 10.557542 10.066574 9.009364 39 H 11.048906 12.032435 12.346662 11.765174 10.798681 40 H 9.907332 10.605304 10.431477 9.569852 8.831236 41 H 7.503722 8.288930 8.208065 7.354520 6.492996 42 H 4.066161 5.018158 5.097510 4.181088 2.926764 43 H 4.458998 5.692765 6.155185 5.497465 4.179854 21 22 23 24 25 21 C 0.000000 22 C 1.380646 0.000000 23 C 3.785259 2.420361 0.000000 24 C 3.524229 2.221764 1.406285 0.000000 25 C 4.803937 3.604221 2.555993 1.470540 0.000000 26 C 6.019926 4.726679 3.019098 2.506595 1.400874 27 C 7.219032 5.984516 4.403882 3.775201 2.420124 28 C 7.413983 6.329539 5.216944 4.262254 2.791941 29 C 6.472027 5.549004 4.971919 3.755135 2.420684 30 C 5.105832 4.165259 3.797424 2.476995 1.401702 31 C 8.794163 7.743635 6.621193 5.691875 4.221585 32 H 6.597224 7.805643 9.842520 10.005949 11.351717 33 H 4.647220 5.271732 6.603631 7.213380 8.658357 34 H 3.873507 4.588188 6.223208 6.566513 7.935176 35 H 6.005751 7.061188 9.142918 8.881060 9.915803 36 H 1.085373 2.089673 4.455365 3.866003 4.925990 37 H 4.831901 3.483624 1.081862 2.240822 2.943625 38 H 6.202624 4.841462 2.712805 2.746674 2.167451 39 H 8.153622 6.872735 5.057061 4.651580 3.403775 40 H 6.954600 6.192073 5.917891 4.623392 3.405004 41 H 4.477393 3.778479 4.072635 2.667571 2.149537 42 H 2.693371 3.888244 6.088098 5.900047 7.096270 43 H 2.770795 3.486506 5.206106 5.384983 6.700196 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409274 1.400738 0.000000 29 C 2.792173 2.429415 1.401619 0.000000 30 C 2.418002 2.790925 2.408422 1.384517 0.000000 31 C 3.715436 2.449501 1.429645 2.451178 3.715228 32 H 12.487280 13.738751 13.958787 12.959239 11.629358 33 H 9.507324 10.859022 11.417965 10.729580 9.360937 34 H 8.931280 10.212946 10.598110 9.781302 8.437586 35 H 11.153798 12.180433 12.100547 10.974762 9.830280 36 H 6.252465 7.325326 7.314266 6.223372 4.923585 37 H 2.884849 4.218159 5.266999 5.308223 4.319948 38 H 1.084425 2.128846 3.384376 3.876473 3.408951 39 H 2.147254 1.084314 2.158291 3.411419 3.875226 40 H 3.876647 3.411221 2.158879 1.084489 2.147324 41 H 3.397044 3.874985 3.394885 2.145399 1.084122 42 H 8.300282 9.451317 9.560334 8.541189 7.253273 43 H 7.709321 8.960043 9.317228 8.507826 7.182329 31 32 33 34 35 31 C 0.000000 32 H 15.319470 0.000000 33 H 12.836668 4.164461 0.000000 34 H 11.984392 5.223668 3.852399 0.000000 35 H 13.307626 6.126663 7.329449 4.260472 0.000000 36 H 8.631985 6.781974 5.425846 4.510786 5.821473 37 H 6.598437 10.681444 7.212180 6.970578 10.069959 38 H 4.576431 12.486817 9.236123 8.839443 11.426822 39 H 2.672284 14.623209 11.575163 11.020815 13.142630 40 H 2.674148 13.303341 11.360274 10.304002 11.101877 41 H 4.593631 10.882856 8.935069 7.895905 8.978519 42 H 10.884166 4.586840 3.829284 4.541553 6.136276 43 H 10.692082 5.131896 2.758261 4.519568 7.238313 36 37 38 39 40 36 H 0.000000 37 H 5.534051 0.000000 38 H 6.607696 2.210974 0.000000 39 H 8.326295 4.658965 2.450570 0.000000 40 H 6.547984 6.333947 4.960910 4.306049 0.000000 41 H 4.115008 4.805205 4.303146 4.959296 2.478228 42 H 2.668504 7.061968 8.473741 10.384850 8.879259 43 H 3.314900 6.033916 7.671998 9.782376 9.039701 41 42 43 41 H 0.000000 42 H 6.513185 0.000000 43 H 6.669763 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167493 0.0585084 0.0553871 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 2805.6467582258 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1783 1289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2734 1664. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10303628 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.37977647D-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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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= 1.71D+03 2.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.96D+02 3.87D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.28D+00 1.79D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.84D-02 1.36D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.25D-05 7.36D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.67D-08 2.12D-05. 61 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.46D-10 9.17D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.85D-13 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 836 with 132 vectors. Isotropic polarizability for W= 0.000000 643.81 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 -- -89.11947 -24.79431 -24.78985 -19.27128 -14.49950 Alpha occ. eigenvalues -- -14.44205 -14.43020 -14.41416 -14.39850 -10.35102 Alpha occ. eigenvalues -- -10.34108 -10.32146 -10.32117 -10.32006 -10.31295 Alpha occ. eigenvalues -- -10.30929 -10.30532 -10.29997 -10.29797 -10.29369 Alpha occ. eigenvalues -- -10.28543 -10.28521 -10.27607 -10.27379 -10.27300 Alpha occ. eigenvalues -- -10.26989 -10.26528 -10.25217 -10.24241 -10.21467 Alpha occ. eigenvalues -- -8.08673 -6.02340 -6.01971 -6.01803 -1.25269 Alpha occ. eigenvalues -- -1.24164 -1.12305 -1.10563 -1.03693 -0.94804 Alpha occ. eigenvalues -- -0.94327 -0.91737 -0.89669 -0.87925 -0.86969 Alpha occ. eigenvalues -- -0.86556 -0.83484 -0.80133 -0.80015 -0.77186 Alpha occ. eigenvalues -- -0.76165 -0.74544 -0.69589 -0.68511 -0.65802 Alpha occ. eigenvalues -- -0.65522 -0.63873 -0.62976 -0.62569 -0.61543 Alpha occ. eigenvalues -- -0.60194 -0.58830 -0.57127 -0.56732 -0.55119 Alpha occ. eigenvalues -- -0.54339 -0.53527 -0.52251 -0.51338 -0.51246 Alpha occ. eigenvalues -- -0.49748 -0.48816 -0.48155 -0.47701 -0.47423 Alpha occ. eigenvalues -- -0.47335 -0.46016 -0.45906 -0.45318 -0.44922 Alpha occ. eigenvalues -- -0.44205 -0.43889 -0.43425 -0.42936 -0.42697 Alpha occ. eigenvalues -- -0.42300 -0.40480 -0.40124 -0.38920 -0.38787 Alpha occ. eigenvalues -- -0.38632 -0.38114 -0.37228 -0.36119 -0.35660 Alpha occ. eigenvalues -- -0.35086 -0.33993 -0.33830 -0.32957 -0.32605 Alpha occ. eigenvalues -- -0.30932 -0.30019 -0.29214 -0.28383 -0.27170 Alpha occ. eigenvalues -- -0.26545 -0.24351 -0.19449 Alpha virt. eigenvalues -- -0.15651 -0.07461 -0.02470 -0.01471 0.00296 Alpha virt. eigenvalues -- 0.00810 0.01141 0.01785 0.03115 0.03626 Alpha virt. eigenvalues -- 0.05459 0.06883 0.08877 0.10228 0.10602 Alpha virt. eigenvalues -- 0.11211 0.12241 0.13228 0.14252 0.14400 Alpha virt. eigenvalues -- 0.15353 0.15711 0.16114 0.16942 0.17308 Alpha virt. eigenvalues -- 0.17898 0.17943 0.18180 0.18694 0.19503 Alpha virt. eigenvalues -- 0.20393 0.20799 0.21215 0.22398 0.22608 Alpha virt. eigenvalues -- 0.23373 0.24421 0.25137 0.26138 0.27158 Alpha virt. eigenvalues -- 0.27645 0.28993 0.29723 0.30585 0.30957 Alpha virt. eigenvalues -- 0.32604 0.33032 0.34770 0.35176 0.35755 Alpha virt. eigenvalues -- 0.36591 0.37846 0.38841 0.40353 0.40556 Alpha virt. eigenvalues -- 0.41694 0.43710 0.45035 0.45900 0.47452 Alpha virt. eigenvalues -- 0.48225 0.48926 0.49517 0.50223 0.50512 Alpha virt. eigenvalues -- 0.51049 0.52101 0.52734 0.53789 0.54156 Alpha virt. eigenvalues -- 0.54382 0.54621 0.55307 0.55480 0.56144 Alpha virt. eigenvalues -- 0.56730 0.57045 0.57942 0.58352 0.58545 Alpha virt. eigenvalues -- 0.59271 0.59634 0.60032 0.60122 0.60615 Alpha virt. eigenvalues -- 0.61251 0.62072 0.62497 0.62883 0.63106 Alpha virt. eigenvalues -- 0.64527 0.64889 0.65510 0.65945 0.66320 Alpha virt. eigenvalues -- 0.66861 0.67325 0.67519 0.67932 0.68931 Alpha virt. eigenvalues -- 0.70576 0.71041 0.71336 0.71961 0.72706 Alpha virt. eigenvalues -- 0.72976 0.73542 0.74410 0.75143 0.76225 Alpha virt. eigenvalues -- 0.76673 0.77678 0.77998 0.78208 0.79016 Alpha virt. eigenvalues -- 0.79485 0.79806 0.80272 0.80735 0.81061 Alpha virt. eigenvalues -- 0.82522 0.82955 0.83752 0.84081 0.84125 Alpha virt. eigenvalues -- 0.84666 0.85312 0.86437 0.86855 0.87125 Alpha virt. eigenvalues -- 0.87517 0.88276 0.88696 0.89146 0.89596 Alpha virt. eigenvalues -- 0.90626 0.90787 0.91148 0.92300 0.93092 Alpha virt. eigenvalues -- 0.93501 0.94566 0.95142 0.95610 0.97220 Alpha virt. eigenvalues -- 0.98050 0.98809 0.99587 1.00209 1.01380 Alpha virt. eigenvalues -- 1.02333 1.03285 1.04786 1.06097 1.06961 Alpha virt. eigenvalues -- 1.08427 1.10503 1.11823 1.12142 1.13482 Alpha virt. eigenvalues -- 1.13811 1.15765 1.16798 1.17187 1.18720 Alpha virt. eigenvalues -- 1.19996 1.20812 1.22094 1.23278 1.23453 Alpha virt. eigenvalues -- 1.24541 1.24756 1.25644 1.26198 1.28298 Alpha virt. eigenvalues -- 1.28458 1.30264 1.30655 1.31180 1.31673 Alpha virt. eigenvalues -- 1.32177 1.33612 1.35010 1.35742 1.36146 Alpha virt. eigenvalues -- 1.37013 1.37174 1.37699 1.38074 1.38808 Alpha virt. eigenvalues -- 1.39671 1.40647 1.41763 1.42566 1.43084 Alpha virt. eigenvalues -- 1.44242 1.45086 1.46206 1.46984 1.47653 Alpha virt. eigenvalues -- 1.48169 1.49458 1.50176 1.50517 1.50919 Alpha virt. eigenvalues -- 1.52078 1.52331 1.53874 1.54393 1.55676 Alpha virt. eigenvalues -- 1.58264 1.58957 1.62169 1.63349 1.64730 Alpha virt. eigenvalues -- 1.66724 1.67442 1.69198 1.70976 1.72346 Alpha virt. eigenvalues -- 1.73550 1.75113 1.76342 1.76873 1.77643 Alpha virt. eigenvalues -- 1.78544 1.78920 1.79685 1.80543 1.81438 Alpha virt. eigenvalues -- 1.82190 1.82585 1.83584 1.84013 1.85145 Alpha virt. eigenvalues -- 1.85949 1.87795 1.88498 1.88961 1.89430 Alpha virt. eigenvalues -- 1.90197 1.91857 1.92101 1.92559 1.92805 Alpha virt. eigenvalues -- 1.93581 1.93674 1.95577 1.95820 1.96616 Alpha virt. eigenvalues -- 1.96690 1.97443 1.97669 1.98904 2.00187 Alpha virt. eigenvalues -- 2.00899 2.01672 2.03155 2.03547 2.04087 Alpha virt. eigenvalues -- 2.05507 2.05901 2.06549 2.07371 2.07907 Alpha virt. eigenvalues -- 2.09146 2.10353 2.10958 2.11452 2.12244 Alpha virt. eigenvalues -- 2.13385 2.13585 2.15246 2.16494 2.17641 Alpha virt. eigenvalues -- 2.19441 2.20781 2.22791 2.23585 2.25173 Alpha virt. eigenvalues -- 2.25483 2.26298 2.27319 2.28354 2.28754 Alpha virt. eigenvalues -- 2.28873 2.30213 2.31122 2.31307 2.32153 Alpha virt. eigenvalues -- 2.32748 2.33484 2.34978 2.36072 2.37638 Alpha virt. eigenvalues -- 2.38223 2.39496 2.40042 2.40346 2.41085 Alpha virt. eigenvalues -- 2.43154 2.43745 2.44299 2.44744 2.45686 Alpha virt. eigenvalues -- 2.47835 2.48106 2.49056 2.49905 2.50183 Alpha virt. eigenvalues -- 2.50566 2.51816 2.52444 2.53413 2.53583 Alpha virt. eigenvalues -- 2.55508 2.56278 2.57878 2.59148 2.60233 Alpha virt. eigenvalues -- 2.60507 2.61077 2.62370 2.63213 2.63940 Alpha virt. eigenvalues -- 2.64447 2.65008 2.65264 2.66751 2.67355 Alpha virt. eigenvalues -- 2.67783 2.68913 2.70490 2.70924 2.71831 Alpha virt. eigenvalues -- 2.72879 2.75337 2.77169 2.77904 2.78640 Alpha virt. eigenvalues -- 2.81510 2.82487 2.83415 2.83882 2.84041 Alpha virt. eigenvalues -- 2.85783 2.88285 2.89893 2.91759 2.94912 Alpha virt. eigenvalues -- 2.96263 2.97449 2.98550 2.99475 3.05508 Alpha virt. eigenvalues -- 3.05932 3.07818 3.08161 3.10391 3.13536 Alpha virt. eigenvalues -- 3.15567 3.17644 3.19271 3.20199 3.22071 Alpha virt. eigenvalues -- 3.26532 3.27612 3.31749 3.34263 3.37216 Alpha virt. eigenvalues -- 3.40076 3.42592 3.42933 3.45737 3.46076 Alpha virt. eigenvalues -- 3.49724 3.52527 3.53076 3.58382 3.68845 Alpha virt. eigenvalues -- 3.80758 3.84988 3.96138 4.04910 4.05901 Alpha virt. eigenvalues -- 4.07220 4.10409 4.13203 4.14502 4.16556 Alpha virt. eigenvalues -- 4.16856 4.18861 4.20114 4.24232 4.24747 Alpha virt. eigenvalues -- 4.30294 4.33830 4.35815 4.39893 4.43326 Alpha virt. eigenvalues -- 4.44041 4.44710 4.48773 4.55053 4.64062 Alpha virt. eigenvalues -- 4.66321 4.72808 4.80143 4.92108 5.22430 Alpha virt. eigenvalues -- 5.49857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.168917 -0.000000 -0.000003 0.022582 -0.000947 0.000000 2 F -0.000000 9.113435 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.159252 0.000010 0.000001 -0.000000 4 O 0.022582 0.000000 0.000010 8.205059 0.290687 -0.000062 5 H -0.000947 0.000000 0.000001 0.290687 0.371222 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.775871 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.070009 8 N -0.000028 -0.000000 -0.000398 -0.002571 -0.000199 -0.076147 9 N -0.075020 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451040 12 C 0.000002 -0.000000 -0.000010 0.003967 -0.000340 0.505741 13 C -0.000036 0.000000 -0.003646 -0.068452 0.008224 0.005714 14 C -0.001955 -0.000021 -0.002108 0.200684 -0.025191 -0.000048 15 C 0.000891 0.004458 -0.063727 -0.035939 -0.006196 -0.000099 16 C -0.000034 -0.042652 0.002016 -0.003947 0.004920 -0.000215 17 C -0.000010 0.272320 0.000168 0.000873 0.000018 -0.000011 18 C 0.000001 -0.042944 0.001825 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004090 -0.038646 -0.000078 0.000005 0.000001 20 C -0.000071 0.000028 0.235744 0.002486 0.000389 0.000011 21 C -0.073248 0.000000 -0.003119 -0.056954 -0.003650 -0.000001 22 C 0.267952 0.000000 0.000887 -0.007647 0.001195 0.000000 23 C 0.320650 0.000000 0.000000 0.000652 -0.000145 0.000000 24 C -0.071151 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001745 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000120 -0.000000 0.000000 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0.002610 0.002780 -0.038675 0.000000 26 C 0.002190 0.375125 -0.026349 0.000444 0.004142 0.000000 27 C 0.000074 -0.028546 0.381042 0.003680 0.000421 -0.000000 28 C 0.000001 0.003308 -0.038261 -0.039111 0.003440 0.000000 29 C 0.000001 0.000488 0.003588 0.381598 -0.031493 -0.000000 30 C -0.000151 0.004008 0.000522 -0.026610 0.378939 -0.000000 31 C 0.000000 -0.000193 -0.005006 -0.005141 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 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 0.000072 0.000364 37 H 0.425325 0.002532 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002532 0.516222 -0.003993 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003993 0.501881 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503472 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504357 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483604 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016725 43 1 S 0.000997 2 F -0.000000 3 F 0.000162 4 O -0.001380 5 H -0.000284 6 N 0.000116 7 N 0.002457 8 N -0.036175 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001006 13 C 0.388005 14 C -0.039983 15 C 0.005750 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002626 22 C 0.001055 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001042 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016725 43 H 0.496818 Mulliken charges: 1 1 S 0.461270 2 F -0.308187 3 F -0.321737 4 O -0.566987 5 H 0.359438 6 N -0.521608 7 N -0.287030 8 N -0.303615 9 N -0.493505 10 N -0.526318 11 C 0.185786 12 C 0.285852 13 C -0.072072 14 C 0.144950 15 C -0.012766 16 C -0.241794 17 C 0.347774 18 C -0.248114 19 C -0.211865 20 C 0.286662 21 C -0.056496 22 C 0.041931 23 C -0.344046 24 C 0.290943 25 C 0.047774 26 C -0.150090 27 C -0.113783 28 C 0.037350 29 C -0.107627 30 C -0.132947 31 C 0.286321 32 H 0.168226 33 H 0.193763 34 H 0.160452 35 H 0.143577 36 H 0.221559 37 H 0.239819 38 H 0.171744 39 H 0.183722 40 H 0.182596 41 H 0.178809 42 H 0.198397 43 H 0.201870 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.461270 2 F -0.308187 3 F -0.321737 4 O -0.207550 6 N -0.521608 7 N -0.287030 8 N -0.303615 9 N -0.493505 10 N -0.526318 11 C 0.354012 12 C 0.479615 13 C 0.328195 14 C 0.144950 15 C -0.012766 16 C -0.081342 17 C 0.347774 18 C -0.104537 19 C -0.211865 20 C 0.286662 21 C 0.165063 22 C 0.041931 23 C -0.104227 24 C 0.290943 25 C 0.047774 26 C 0.021655 27 C 0.069939 28 C 0.037350 29 C 0.074969 30 C 0.045862 31 C 0.286321 APT charges: 1 1 S 0.573027 2 F -0.828384 3 F -0.356856 4 O -0.540516 5 H 0.248401 6 N -0.641425 7 N -0.319703 8 N -0.395973 9 N 0.183234 10 N -0.621115 11 C 0.295677 12 C 0.436980 13 C 0.583995 14 C -0.037945 15 C 0.448280 16 C -0.291950 17 C 0.801417 18 C 0.721638 19 C -1.084503 20 C 0.105400 21 C 0.798665 22 C -0.250580 23 C -0.742169 24 C -0.241740 25 C 0.183370 26 C -0.184175 27 C 0.052142 28 C -0.101691 29 C -0.013203 30 C -0.223100 31 C 0.523343 32 H 0.077318 33 H 0.128013 34 H 0.122566 35 H -0.103746 36 H 0.086135 37 H 0.194262 38 H 0.100720 39 H 0.063923 40 H 0.067857 41 H 0.116596 42 H 0.070737 43 H -0.004921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.573027 2 F -0.828384 3 F -0.356856 4 O -0.292116 6 N -0.641425 7 N -0.319703 8 N -0.395973 9 N 0.183234 10 N -0.621115 11 C 0.372994 12 C 0.564993 13 C 0.649811 14 C -0.037945 15 C 0.448280 16 C -0.169384 17 C 0.801417 18 C 0.617892 19 C -1.084503 20 C 0.105400 21 C 0.884800 22 C -0.250580 23 C -0.547907 24 C -0.241740 25 C 0.183370 26 C -0.083455 27 C 0.116065 28 C -0.101691 29 C 0.054654 30 C -0.106505 31 C 0.523343 Electronic spatial extent (au): = 101862.0625 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= -11.1304 Z= 8.7977 Tot= 14.2071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8583 YY= -344.1925 ZZ= -151.9097 XY= -8.0958 XZ= 44.6709 YZ= -26.4841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1286 YY= -118.2057 ZZ= 74.0771 XY= -8.0958 XZ= 44.6709 YZ= -26.4841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.4547 YYY= -6010.6315 ZZZ= -4849.5895 XYY= -549.7721 XXY= -1394.9268 XXZ= -1136.7198 XZZ= 128.7111 YZZ= -2133.4351 YYZ= -2018.4076 XYZ= 231.5021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7815.0926 YYYY= -85142.0072 ZZZZ= -107083.8525 XXXY= -8331.2867 XXXZ= -5380.9143 YYYX= -10591.1971 YYYZ= -38194.3620 ZZZX= -368.7033 ZZZY= -49722.1586 XXYY= -12411.1260 XXZZ= -12282.3155 YYZZ= -34528.4402 XXYZ= -8930.4255 YYXZ= -757.0505 ZZXY= 425.7568 N-N= 2.805646758226D+03 E-N=-9.715540244670D+03 KE= 1.740979291626D+03 Exact polarizability: 229.021 -68.804 536.520 27.478-309.5221165.901 Approx polarizability: 307.783-196.0351149.636 211.122-942.9761967.283 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 --- -5.9050 -0.9022 -0.0020 -0.0017 0.0012 5.8858 Low frequencies --- 13.1444 17.9821 28.7719 Diagonal vibrational polarizability: 324.9846134 245.3002237 467.9567415 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 -- 12.2953 17.8202 28.7144 Red. masses -- 7.8080 4.2444 8.6239 Frc consts -- 0.0007 0.0008 0.0042 IR Inten -- 1.0460 0.0422 4.0833 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.00 -0.01 -0.00 -0.00 0.19 0.06 0.03 2 9 -0.16 0.01 0.23 0.05 -0.06 -0.06 0.05 0.06 -0.09 3 9 0.12 -0.02 -0.02 -0.07 0.01 0.01 -0.06 0.07 0.00 4 8 0.11 -0.02 0.00 -0.00 0.00 0.00 -0.07 0.07 0.01 5 1 0.11 -0.02 0.01 0.00 -0.01 -0.01 -0.08 0.08 0.06 6 7 -0.05 0.02 -0.11 0.04 0.04 0.02 -0.07 -0.22 0.09 7 7 -0.03 0.01 -0.08 0.00 0.04 0.03 -0.10 -0.14 -0.08 8 7 0.03 0.00 -0.08 0.00 0.03 0.02 -0.06 -0.06 0.00 9 7 0.09 -0.01 -0.00 -0.03 -0.01 0.00 0.05 0.05 0.03 10 7 -0.19 0.04 -0.09 0.09 0.01 0.03 -0.23 -0.13 -0.01 11 6 -0.07 0.02 -0.10 0.02 0.05 0.03 -0.10 -0.23 -0.03 12 6 0.01 0.01 -0.10 0.02 0.04 0.02 -0.05 -0.11 0.11 13 6 0.09 -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 0.00 0.00 -0.05 0.07 -0.01 15 6 0.04 -0.01 0.06 -0.02 -0.01 -0.01 -0.04 0.07 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.03 -0.01 0.06 -0.04 17 6 -0.09 0.00 0.17 0.02 -0.04 -0.05 0.02 0.06 -0.07 18 6 -0.08 0.00 0.18 -0.01 -0.04 -0.05 0.02 0.06 -0.08 19 6 -0.01 -0.00 0.11 -0.04 -0.03 -0.03 -0.01 0.06 -0.06 20 6 0.05 -0.01 0.05 -0.04 -0.01 -0.01 -0.04 0.07 -0.02 21 6 0.14 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.00 22 6 0.11 -0.02 0.00 -0.03 -0.00 -0.00 0.06 0.06 0.02 23 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.00 0.23 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 0.00 0.13 0.03 0.03 25 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.09 0.01 0.03 26 6 -0.16 0.00 -0.06 -0.23 -0.02 -0.05 0.01 -0.02 -0.00 27 6 -0.20 0.01 -0.07 -0.20 -0.01 -0.04 -0.06 -0.05 -0.01 28 6 -0.09 0.02 -0.06 0.04 0.00 0.02 -0.05 -0.05 0.02 29 6 0.07 0.02 -0.03 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.11 0.01 -0.01 0.22 0.01 0.06 0.12 0.00 0.07 31 6 -0.14 0.03 -0.08 0.06 0.01 0.02 -0.14 -0.09 0.01 32 1 -0.12 0.03 -0.10 0.03 0.05 0.03 -0.13 -0.32 -0.07 33 1 0.04 0.00 -0.10 0.02 0.03 0.02 -0.02 -0.06 0.19 34 1 -0.05 -0.01 0.12 0.04 -0.03 -0.03 -0.00 0.06 -0.04 35 1 -0.13 0.01 0.24 0.00 -0.06 -0.06 0.05 0.06 -0.11 36 1 0.16 -0.02 0.01 -0.05 0.00 -0.00 -0.08 0.08 -0.01 37 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.32 0.03 0.05 38 1 -0.25 -0.01 -0.07 -0.43 -0.04 -0.09 -0.02 -0.02 -0.03 39 1 -0.33 0.01 -0.10 -0.37 -0.03 -0.08 -0.14 -0.07 -0.05 40 1 0.16 0.03 -0.02 0.43 0.03 0.11 0.06 -0.03 0.09 41 1 0.23 0.01 0.01 0.38 0.02 0.10 0.18 0.03 0.10 42 1 0.09 -0.01 -0.06 -0.04 0.03 0.02 -0.05 0.05 -0.10 43 1 0.12 -0.02 -0.10 -0.02 0.03 0.03 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 30.6477 44.0054 44.9878 Red. masses -- 8.1442 7.8213 8.1015 Frc consts -- 0.0045 0.0089 0.0097 IR Inten -- 0.7303 2.4044 2.9357 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.08 0.13 -0.09 0.03 -0.03 -0.08 -0.01 2 9 -0.17 -0.00 0.13 -0.14 0.14 -0.01 0.18 0.06 -0.11 3 9 -0.01 0.06 -0.07 -0.04 -0.04 0.04 -0.14 0.03 0.22 4 8 0.05 0.06 -0.02 -0.12 -0.04 -0.08 0.06 -0.01 -0.04 5 1 0.06 0.04 -0.07 -0.13 -0.04 0.00 0.06 -0.01 -0.05 6 7 0.29 -0.17 0.18 0.17 0.04 0.05 0.05 -0.06 0.03 7 7 0.01 -0.10 -0.06 0.14 0.01 0.11 -0.22 -0.03 -0.10 8 7 0.08 -0.01 0.04 -0.01 -0.02 0.05 0.01 0.01 -0.02 9 7 -0.04 0.04 -0.04 -0.06 -0.09 -0.03 0.03 -0.07 -0.00 10 7 0.12 -0.09 0.03 -0.04 0.17 -0.11 0.04 0.17 -0.09 11 6 0.14 -0.19 0.03 0.24 0.05 0.11 -0.18 -0.07 -0.07 12 6 0.25 -0.05 0.18 0.01 -0.00 0.01 0.17 -0.01 0.05 13 6 0.02 0.10 -0.01 -0.09 -0.06 0.04 0.03 0.04 -0.03 14 6 0.02 0.06 -0.03 -0.11 -0.05 -0.04 0.04 -0.01 0.00 15 6 -0.01 0.04 -0.02 -0.07 -0.00 -0.03 0.01 0.02 0.05 16 6 -0.05 0.03 0.03 -0.10 0.04 -0.05 0.10 0.03 -0.05 17 6 -0.12 0.01 0.08 -0.10 0.09 -0.01 0.07 0.05 -0.01 18 6 -0.14 0.01 0.07 -0.07 0.10 0.04 -0.05 0.05 0.13 19 6 -0.10 0.03 0.02 -0.04 0.05 0.05 -0.14 0.04 0.22 20 6 -0.04 0.04 -0.03 -0.05 -0.00 0.02 -0.09 0.03 0.16 21 6 -0.00 0.06 -0.03 -0.13 -0.07 -0.03 0.05 -0.06 0.02 22 6 -0.03 0.05 -0.05 -0.04 -0.09 -0.02 0.03 -0.08 -0.00 23 6 -0.08 0.03 -0.08 0.18 -0.08 0.05 -0.05 -0.07 -0.01 24 6 -0.06 0.03 -0.06 0.06 -0.08 0.01 -0.01 -0.07 -0.01 25 6 -0.04 0.01 -0.04 0.05 -0.05 -0.00 -0.01 -0.04 -0.02 26 6 -0.02 -0.01 -0.06 0.03 -0.01 0.02 -0.00 -0.00 0.01 27 6 0.01 -0.04 -0.04 0.01 0.04 0.00 0.01 0.04 -0.00 28 6 0.03 -0.04 -0.01 0.01 0.05 -0.05 0.01 0.05 -0.05 29 6 0.01 -0.02 0.00 0.04 0.01 -0.08 -0.01 0.01 -0.09 30 6 -0.03 0.00 -0.01 0.06 -0.04 -0.06 -0.02 -0.03 -0.07 31 6 0.08 -0.06 0.01 -0.02 0.11 -0.08 0.03 0.11 -0.07 32 1 0.12 -0.28 -0.02 0.37 0.08 0.15 -0.33 -0.11 -0.12 33 1 0.33 -0.00 0.28 -0.09 -0.02 -0.03 0.36 0.02 0.12 34 1 -0.05 0.02 0.04 -0.13 0.05 -0.07 0.20 0.03 -0.14 35 1 -0.19 -0.00 0.12 -0.07 0.13 0.07 -0.08 0.05 0.16 36 1 0.01 0.06 -0.03 -0.19 -0.07 -0.03 0.06 -0.06 0.06 37 1 -0.11 0.02 -0.10 0.31 -0.08 0.09 -0.09 -0.07 -0.02 38 1 -0.03 -0.01 -0.08 0.02 -0.01 0.06 0.00 -0.01 0.05 39 1 0.03 -0.05 -0.05 -0.01 0.07 0.02 0.02 0.07 0.03 40 1 0.02 -0.02 0.03 0.04 0.02 -0.12 -0.01 0.02 -0.12 41 1 -0.04 0.02 -0.00 0.07 -0.07 -0.08 -0.02 -0.06 -0.10 42 1 -0.03 0.12 -0.08 -0.09 -0.07 0.08 -0.01 0.06 -0.06 43 1 0.02 0.18 0.06 -0.14 -0.09 0.05 0.07 0.08 -0.03 7 8 9 A A A Frequencies -- 59.3246 63.7816 86.1059 Red. masses -- 8.0460 7.2338 8.0038 Frc consts -- 0.0167 0.0173 0.0350 IR Inten -- 0.1999 0.6001 0.5521 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.02 0.05 0.13 0.03 0.01 -0.04 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.07 0.05 0.06 -0.02 0.10 -0.03 4 8 0.02 -0.00 0.00 0.05 0.03 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.07 0.05 0.03 0.02 0.10 0.06 -0.03 6 7 -0.00 0.03 0.03 -0.18 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.22 0.02 -0.01 0.27 -0.05 -0.00 0.08 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.03 0.01 0.09 0.09 9 7 -0.18 -0.04 -0.03 -0.06 0.02 -0.03 0.01 -0.09 0.04 10 7 0.26 0.06 0.05 0.23 -0.01 0.05 -0.03 0.24 -0.17 11 6 -0.21 0.02 -0.01 0.15 -0.09 -0.01 -0.06 -0.06 0.06 12 6 0.12 0.03 0.06 -0.25 -0.05 -0.04 -0.16 0.04 0.14 13 6 -0.00 0.01 0.03 0.04 0.03 -0.03 0.01 0.17 0.07 14 6 -0.01 -0.00 0.01 0.05 0.03 0.00 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 -0.04 0.02 0.04 0.07 0.00 -0.01 -0.01 0.03 0.08 17 6 0.01 0.03 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.09 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.01 0.12 0.08 0.01 -0.14 20 6 0.09 -0.00 -0.05 -0.06 0.03 0.07 0.02 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.03 -0.01 -0.01 -0.03 0.01 23 6 0.12 -0.03 0.04 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.07 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.15 -0.04 -0.03 -0.13 0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.13 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.10 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.11 -0.02 -0.04 -0.10 -0.01 -0.03 0.06 -0.08 -0.08 30 6 -0.16 -0.03 -0.05 -0.14 -0.00 -0.05 0.05 -0.13 -0.05 31 6 0.10 0.03 0.02 0.08 -0.01 0.01 0.01 0.08 -0.10 32 1 -0.36 0.02 -0.04 0.30 -0.11 0.01 -0.04 -0.13 0.03 33 1 0.30 0.03 0.09 -0.49 -0.04 -0.06 -0.24 0.08 0.19 34 1 -0.13 0.02 0.10 0.15 0.00 -0.05 -0.05 0.03 0.15 35 1 0.17 0.05 -0.11 -0.15 -0.03 0.15 0.11 -0.05 -0.17 36 1 -0.15 -0.00 -0.02 0.01 0.03 -0.00 -0.03 0.05 0.11 37 1 0.25 -0.04 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.18 -0.03 -0.02 -0.14 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.07 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.08 -0.01 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.18 -0.04 -0.06 -0.16 0.00 -0.05 0.06 -0.17 -0.08 42 1 -0.00 0.01 0.06 0.04 0.04 -0.09 -0.04 0.19 -0.00 43 1 -0.01 -0.00 0.02 0.06 0.07 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.1914 127.6473 138.8465 Red. masses -- 6.7431 7.8063 9.5976 Frc consts -- 0.0431 0.0749 0.1090 IR Inten -- 3.9571 1.2900 3.4496 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.06 -0.04 -0.06 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.17 -0.02 0.17 4 8 -0.02 0.02 -0.00 -0.20 0.04 0.06 -0.03 -0.03 -0.02 5 1 -0.02 0.00 0.08 -0.22 0.14 0.06 -0.03 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.12 0.03 0.09 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.23 0.03 0.11 0.28 0.00 0.01 10 7 0.09 0.08 0.05 0.16 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.00 0.01 -0.10 0.06 -0.04 -0.02 0.01 0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -0.03 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.01 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.16 -0.14 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.03 0.06 -0.00 -0.07 20 6 -0.04 0.02 0.01 -0.00 0.03 -0.05 -0.03 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.04 -0.01 22 6 0.13 -0.02 0.08 0.14 0.08 0.06 0.16 -0.04 -0.00 23 6 -0.07 -0.03 0.03 0.02 -0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.02 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.07 26 6 -0.06 -0.02 0.05 -0.04 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.01 0.04 -0.12 -0.09 -0.00 -0.10 0.10 -0.13 28 6 -0.08 -0.01 0.03 -0.13 -0.09 -0.00 -0.11 0.10 -0.15 29 6 -0.08 -0.02 0.02 -0.12 -0.09 -0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.19 0.05 0.11 33 1 -0.05 0.03 -0.08 0.12 -0.08 -0.07 0.04 -0.01 0.10 34 1 -0.17 0.02 0.15 0.11 0.02 -0.07 -0.02 -0.01 -0.05 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.04 -0.00 37 1 -0.18 -0.03 0.00 -0.07 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.02 0.06 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.14 -0.10 -0.01 -0.13 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.09 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.07 0.03 0.04 0.06 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.00 -0.04 0.16 43 1 0.02 0.12 -0.16 -0.11 -0.27 0.03 -0.07 -0.05 0.15 13 14 15 A A A Frequencies -- 154.9520 165.2002 174.9666 Red. masses -- 8.4336 8.7607 9.3784 Frc consts -- 0.1193 0.1409 0.1692 IR Inten -- 12.0128 21.6116 1.7224 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.14 -0.04 0.12 3 9 -0.17 0.05 0.24 -0.08 -0.20 0.14 -0.14 0.24 -0.03 4 8 -0.17 0.01 0.11 0.17 -0.07 -0.02 -0.03 0.02 -0.22 5 1 -0.19 0.12 0.11 0.20 -0.17 -0.17 -0.05 0.08 -0.01 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.08 7 7 -0.06 -0.05 0.08 0.06 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.13 0.08 -0.04 0.04 0.10 -0.01 -0.01 -0.05 -0.01 10 7 -0.06 0.08 -0.13 0.05 0.31 -0.05 -0.08 0.09 0.07 11 6 0.00 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.05 -0.09 -0.10 0.01 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.01 14 6 -0.01 -0.00 0.04 0.03 -0.05 -0.06 0.05 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.06 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 -0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.04 -0.09 0.00 23 6 0.02 0.06 -0.10 0.02 0.10 -0.01 -0.08 -0.03 0.07 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.07 -0.01 0.02 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.07 0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.04 0.01 0.06 27 6 0.08 -0.07 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.17 0.09 0.03 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.07 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.05 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.00 0.02 0.12 32 1 -0.00 0.15 0.07 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.05 -0.08 -0.18 0.28 0.09 -0.19 35 1 0.18 -0.06 -0.12 0.07 0.05 -0.01 -0.14 -0.00 -0.02 36 1 0.05 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.01 0.10 -0.02 -0.11 -0.01 0.09 38 1 -0.00 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.06 0.05 -0.03 0.08 40 1 0.08 -0.05 0.04 -0.10 -0.12 0.23 0.03 -0.01 0.13 41 1 -0.02 0.00 -0.02 -0.02 0.08 0.18 -0.07 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.16 -0.11 0.06 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 189.9877 221.4822 239.6231 Red. masses -- 7.5359 7.2621 6.9198 Frc consts -- 0.1603 0.2099 0.2341 IR Inten -- 3.8437 7.6933 6.3496 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.02 -0.03 -0.01 -0.07 0.12 0.00 0.06 -0.11 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.12 3 9 -0.00 0.08 0.04 0.01 0.10 -0.05 -0.07 -0.00 -0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.01 0.02 -0.09 -0.02 -0.05 0.08 0.10 -0.04 -0.05 6 7 0.03 -0.01 -0.05 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.02 -0.01 -0.05 0.06 -0.01 0.05 0.24 -0.10 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.02 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.02 -0.03 0.11 11 6 0.02 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 0.00 -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 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.09 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.01 0.03 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.00 -0.01 0.03 -0.02 -0.04 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.10 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.04 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.27 0.01 0.09 -0.03 0.09 0.08 0.06 -0.03 -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 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.17 -0.02 -0.01 0.12 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.00 -0.15 -0.03 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.00 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.04 -0.03 0.09 0.06 32 1 0.04 -0.01 -0.05 -0.06 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.00 -0.01 -0.05 0.02 -0.01 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.06 0.27 -0.34 0.01 0.21 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.12 0.01 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.52 0.01 0.16 -0.07 0.14 0.15 0.14 -0.07 -0.10 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.04 -0.02 0.18 39 1 -0.21 -0.01 -0.04 0.05 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.18 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.03 -0.08 41 1 0.17 0.01 0.06 -0.01 0.20 0.08 0.02 -0.10 0.00 42 1 0.03 -0.00 -0.04 -0.04 -0.02 0.04 0.17 -0.09 0.02 43 1 0.05 -0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 276.0255 286.2946 294.9073 Red. masses -- 10.5226 6.0922 6.7739 Frc consts -- 0.4724 0.2942 0.3471 IR Inten -- 5.5636 3.5711 4.0862 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.06 2 9 -0.12 0.18 -0.12 -0.02 0.02 -0.02 0.00 0.04 -0.00 3 9 -0.10 0.12 -0.11 -0.01 -0.02 -0.01 -0.04 0.13 -0.05 4 8 0.20 0.02 0.41 -0.10 0.03 0.11 0.33 -0.09 -0.08 5 1 0.23 -0.07 0.17 -0.10 0.13 -0.05 0.39 -0.34 -0.20 6 7 0.03 0.02 -0.11 -0.04 -0.01 -0.02 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.03 -0.12 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.12 -0.00 0.04 0.06 0.00 0.03 0.09 0.02 0.01 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.07 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.05 0.04 0.05 0.12 12 6 0.05 -0.08 -0.10 0.06 0.03 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.03 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.03 14 6 0.08 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.03 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.03 0.03 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -0.06 -0.01 -0.01 -0.01 0.01 0.02 -0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 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 0.13 0.30 0.01 0.13 0.12 0.01 -0.01 24 6 -0.07 0.01 0.05 0.13 0.01 0.05 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 -0.03 -0.18 -0.02 -0.07 -0.10 0.00 -0.02 27 6 0.01 -0.05 -0.07 0.01 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.03 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.05 32 1 -0.04 0.10 0.02 -0.07 -0.05 -0.08 0.15 0.15 0.19 33 1 0.09 -0.13 -0.17 0.08 0.05 0.04 -0.16 -0.15 -0.13 34 1 -0.04 -0.01 -0.02 -0.00 -0.01 -0.02 -0.03 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.02 0.00 0.01 -0.01 36 1 -0.05 0.07 0.16 0.17 0.00 0.11 -0.06 -0.03 -0.11 37 1 -0.10 0.02 0.16 0.50 0.02 0.20 0.16 0.00 -0.01 38 1 0.16 -0.03 -0.05 -0.32 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.00 -0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.06 -0.28 -0.01 -0.09 -0.16 -0.00 -0.02 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.01 -0.11 43 1 0.09 -0.02 0.03 0.03 0.02 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 312.6316 345.3844 362.8466 Red. masses -- 10.5231 8.0221 4.5578 Frc consts -- 0.6060 0.5638 0.3535 IR Inten -- 9.6888 32.0490 17.1143 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.06 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.05 0.35 -0.10 -0.26 0.05 -0.00 0.11 -0.16 5 1 -0.01 0.12 -0.12 -0.13 -0.18 0.08 -0.03 0.19 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.08 -0.08 -0.08 0.00 0.05 8 7 -0.04 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.01 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 -0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.07 -0.02 0.02 14 6 0.03 0.07 0.03 0.02 -0.26 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 -0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.01 0.00 -0.03 -0.05 19 6 -0.02 0.03 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 0.00 21 6 0.08 0.04 -0.00 0.18 -0.12 -0.01 0.34 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.01 0.02 0.03 0.01 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.03 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.03 0.02 0.04 0.03 -0.13 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.17 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.01 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.04 -0.04 -0.10 36 1 0.07 0.02 0.16 0.43 -0.11 -0.13 0.66 -0.02 0.22 37 1 0.09 -0.05 -0.10 0.11 0.01 -0.04 0.25 -0.00 0.07 38 1 0.04 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 0.05 -0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.02 41 1 -0.04 0.29 0.20 0.04 -0.04 0.00 0.07 0.02 0.02 42 1 0.06 -0.00 -0.01 -0.23 -0.05 0.17 0.19 -0.06 0.06 43 1 0.02 -0.01 -0.00 0.10 -0.05 -0.09 0.03 -0.12 -0.05 25 26 27 A A A Frequencies -- 381.2404 395.4549 401.8352 Red. masses -- 7.6562 3.3374 2.7137 Frc consts -- 0.6556 0.3075 0.2582 IR Inten -- 2.7734 40.7652 2.2971 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 -0.01 0.01 -0.01 2 9 0.05 -0.01 -0.19 -0.07 0.11 -0.05 0.04 -0.10 0.05 3 9 -0.07 0.04 0.19 0.04 0.07 -0.00 0.01 -0.02 0.01 4 8 -0.01 0.04 -0.01 -0.07 0.08 -0.09 -0.02 -0.09 0.07 5 1 -0.02 0.07 0.05 -0.11 0.12 0.26 -0.01 -0.09 -0.15 6 7 0.01 0.00 0.01 -0.00 0.02 -0.06 -0.01 0.02 -0.03 7 7 -0.03 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.06 0.03 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.15 -0.04 -0.09 0.12 -0.05 14 6 0.03 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.08 -0.00 15 6 0.10 0.03 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.01 16 6 -0.10 0.00 0.06 0.06 -0.11 0.02 0.00 0.08 -0.07 17 6 -0.23 -0.05 0.12 0.05 -0.12 0.02 -0.03 0.09 -0.03 18 6 -0.25 -0.05 0.23 0.06 -0.13 0.07 -0.06 0.09 -0.01 19 6 0.26 -0.07 -0.24 0.04 -0.09 0.02 0.03 0.03 -0.02 20 6 0.27 0.00 -0.19 0.02 -0.01 0.07 0.02 -0.00 -0.03 21 6 0.05 0.01 0.01 -0.03 0.02 0.01 0.12 -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 -0.01 -0.01 0.00 0.04 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.02 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 -0.00 0.00 0.01 -0.01 -0.00 -0.01 30 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.04 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.02 -0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.03 0.01 0.01 0.06 -0.11 -0.12 0.05 -0.07 -0.06 34 1 -0.07 -0.00 0.11 0.16 -0.11 0.07 -0.03 0.08 -0.13 35 1 -0.43 0.01 0.47 0.02 -0.16 0.09 -0.05 0.15 0.02 36 1 0.06 0.00 0.03 -0.05 0.02 0.03 0.29 -0.05 0.02 37 1 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.10 0.01 0.02 38 1 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.03 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.09 0.01 0.03 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.09 -0.01 0.02 42 1 0.07 -0.02 0.03 -0.30 0.26 -0.39 -0.41 0.24 -0.36 43 1 0.02 -0.05 -0.02 0.09 0.51 0.15 0.10 0.51 0.13 28 29 30 A A A Frequencies -- 406.1366 443.7856 452.0245 Red. masses -- 2.9250 8.9980 6.2238 Frc consts -- 0.2843 1.0441 0.7493 IR Inten -- 0.0067 512.2712 50.8986 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.00 -0.19 -0.21 -0.15 0.06 0.07 0.06 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.08 -0.03 -0.07 4 8 -0.00 -0.01 0.01 0.09 0.00 0.00 0.02 -0.04 -0.07 5 1 -0.00 -0.01 -0.03 0.10 -0.14 0.26 0.05 -0.08 -0.39 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.02 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.02 -0.06 0.08 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.03 -0.02 0.02 14 6 -0.00 -0.01 0.00 -0.04 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.08 0.08 0.05 -0.03 -0.04 0.06 16 6 -0.00 0.01 -0.01 -0.05 0.17 -0.12 0.07 -0.04 -0.01 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.26 0.04 0.03 0.08 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.09 -0.04 0.01 0.05 19 6 0.00 0.00 -0.00 0.01 -0.24 0.10 0.06 0.05 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.24 -0.04 -0.04 -0.06 21 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.07 -0.02 0.11 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.07 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.02 -0.09 0.01 0.08 -0.16 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.10 0.05 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.01 0.08 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.07 -0.05 0.01 0.11 -0.06 27 6 -0.20 -0.01 -0.05 0.02 0.00 -0.04 0.08 0.00 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.01 0.05 -0.00 0.04 0.03 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.10 -0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 -0.00 -0.01 -0.07 0.01 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.02 -0.02 -0.05 33 1 0.00 -0.01 -0.01 0.04 0.02 0.01 0.05 0.01 -0.02 34 1 -0.00 0.01 -0.02 0.02 0.16 -0.01 0.08 -0.03 -0.13 35 1 -0.01 0.02 0.00 0.05 0.28 0.03 -0.10 -0.05 0.07 36 1 0.06 -0.01 0.01 -0.03 0.02 0.07 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.04 -0.15 -0.07 0.16 -0.27 -0.12 38 1 0.46 0.03 0.12 0.03 0.08 -0.12 0.11 0.13 -0.16 39 1 -0.41 -0.03 -0.10 0.03 -0.03 -0.06 0.19 -0.02 -0.03 40 1 0.45 0.03 0.11 -0.01 0.03 0.10 0.14 0.08 0.22 41 1 -0.42 -0.04 -0.11 -0.01 0.13 0.02 0.04 0.22 0.06 42 1 -0.05 0.03 -0.04 0.12 -0.10 0.15 -0.01 -0.03 0.06 43 1 0.02 0.06 0.01 -0.12 -0.20 -0.04 -0.03 -0.05 -0.00 31 32 33 A A A Frequencies -- 462.2225 485.9025 496.9610 Red. masses -- 5.4337 5.3756 1.1886 Frc consts -- 0.6840 0.7478 0.1730 IR Inten -- 0.6148 11.3496 42.6392 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.02 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.02 0.03 -0.02 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.10 -0.10 0.15 0.04 -0.04 -0.09 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.11 -0.04 0.04 -0.03 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.00 0.00 -0.01 16 6 0.04 0.02 -0.04 -0.17 0.01 0.12 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.03 0.02 -0.01 18 6 -0.05 0.04 0.00 0.09 0.02 -0.10 -0.03 0.02 -0.01 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.19 -0.07 -0.15 -0.00 0.00 -0.03 21 6 0.08 -0.02 0.07 -0.01 0.01 0.01 0.01 0.01 -0.01 22 6 -0.12 0.00 0.02 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.01 -0.07 0.01 0.02 -0.02 0.01 24 6 0.06 -0.05 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.07 0.08 0.01 0.05 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.04 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.49 0.01 0.29 -0.02 0.01 0.11 35 1 -0.10 0.03 0.06 0.21 0.05 -0.21 -0.08 0.01 0.04 36 1 0.19 -0.03 0.07 -0.04 0.01 -0.02 -0.01 0.01 -0.04 37 1 -0.21 -0.10 -0.13 -0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.14 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.05 0.03 0.06 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.03 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.02 -0.02 -0.08 0.11 -0.14 -0.04 -0.00 -0.00 43 1 0.05 0.05 0.00 0.19 0.22 0.04 0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 536.3623 545.6277 560.7225 Red. masses -- 6.0374 7.0851 6.2546 Frc consts -- 1.0233 1.2428 1.1586 IR Inten -- 974.7448 58.1337 0.4839 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.03 0.13 0.13 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.04 0.10 0.03 -0.01 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.10 0.07 0.02 -0.03 0.02 0.06 0.04 -0.03 5 1 0.10 -0.30 0.14 0.06 -0.09 -0.43 0.10 -0.15 -0.04 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 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.04 10 7 0.02 -0.03 -0.09 -0.08 0.12 0.23 -0.10 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.17 -0.11 0.00 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.06 0.01 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.03 -0.15 0.02 0.01 -0.06 0.01 0.06 0.01 -0.02 18 6 0.06 -0.15 0.05 0.03 -0.06 0.02 0.03 0.01 0.05 19 6 -0.13 0.31 -0.02 -0.06 0.11 0.00 0.03 -0.04 0.07 20 6 -0.01 0.23 -0.11 0.01 0.08 -0.05 0.08 -0.06 -0.03 21 6 0.06 -0.06 -0.01 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.03 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.15 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.20 -0.04 -0.00 -0.02 26 6 -0.00 -0.00 0.08 0.06 0.02 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.01 0.06 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.05 -0.03 -0.07 -0.04 -0.01 0.26 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.30 0.03 -0.03 0.07 -0.15 -0.04 0.02 35 1 0.05 -0.37 -0.12 0.02 -0.15 -0.04 -0.00 0.04 0.12 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.21 0.09 -0.02 37 1 0.10 -0.02 -0.04 0.01 -0.16 0.02 0.23 0.03 0.08 38 1 -0.01 0.00 0.04 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.32 0.02 -0.01 0.00 40 1 -0.05 0.04 0.10 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.02 0.08 42 1 -0.13 -0.05 0.03 -0.05 -0.02 0.02 0.01 -0.09 0.12 43 1 -0.17 -0.07 -0.01 -0.07 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 569.0443 572.2404 583.2089 Red. masses -- 3.7151 6.7610 3.7462 Frc consts -- 0.7088 1.3044 0.7507 IR Inten -- 73.2187 3.1759 70.5729 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 0.00 -0.04 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.01 5 1 0.10 -0.11 -0.22 -0.04 0.04 0.04 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.01 14 6 -0.09 0.04 0.02 0.04 -0.03 0.02 0.06 -0.03 0.04 15 6 -0.08 -0.02 0.05 0.04 0.02 -0.01 -0.00 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.01 0.01 -0.01 0.04 0.05 17 6 0.22 0.00 -0.17 -0.07 -0.01 0.06 0.11 -0.01 -0.10 18 6 -0.02 0.00 0.05 -0.00 -0.01 -0.03 -0.06 -0.01 -0.02 19 6 -0.02 -0.04 0.05 -0.02 0.02 -0.03 -0.03 -0.02 -0.04 20 6 0.13 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.03 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.03 0.00 -0.03 -0.05 -0.00 22 6 -0.12 0.00 -0.02 0.01 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.04 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.02 -0.20 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.06 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.06 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.01 0.21 0.13 0.01 -0.04 -0.11 0.04 0.13 35 1 -0.33 -0.01 0.38 0.09 -0.02 -0.15 -0.24 -0.05 0.15 36 1 0.28 0.02 0.15 -0.09 -0.03 -0.02 0.09 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.13 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.12 39 1 -0.05 -0.07 -0.02 0.07 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.00 -0.27 0.21 0.32 0.04 0.07 41 1 -0.14 0.02 -0.02 0.03 0.25 0.06 0.40 0.01 0.10 42 1 0.01 -0.07 0.09 -0.02 0.03 -0.04 0.01 0.04 -0.04 43 1 -0.23 -0.14 -0.01 0.11 0.07 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 597.2370 605.9996 636.6650 Red. masses -- 4.1686 6.9222 8.1678 Frc consts -- 0.8761 1.4978 1.9506 IR Inten -- 153.1299 20.3513 1243.2710 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.03 -0.11 -0.07 0.01 -0.13 -0.06 2 9 -0.04 0.05 0.00 0.04 0.11 0.01 -0.11 -0.16 -0.11 3 9 0.03 -0.06 0.04 0.04 -0.07 0.05 -0.06 0.04 -0.07 4 8 -0.06 -0.05 0.01 0.04 -0.03 -0.06 -0.04 -0.04 -0.06 5 1 -0.07 0.12 -0.26 0.06 -0.16 -0.04 -0.09 0.10 0.25 6 7 0.02 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.08 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.02 0.01 0.02 9 7 -0.09 0.00 -0.04 -0.01 0.17 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.01 0.01 0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.00 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.12 -0.00 0.08 0.15 0.03 0.11 14 6 0.09 -0.05 0.04 -0.10 -0.01 0.17 0.06 -0.05 0.13 15 6 0.00 0.07 0.11 0.10 0.06 0.04 -0.02 -0.06 0.01 16 6 -0.00 0.08 0.10 0.12 0.09 0.05 -0.05 -0.07 -0.06 17 6 0.16 -0.02 -0.14 -0.11 0.02 0.16 -0.01 -0.03 -0.10 18 6 -0.11 -0.04 -0.04 -0.09 -0.05 -0.19 0.13 0.07 0.18 19 6 -0.07 -0.03 -0.09 -0.17 -0.17 -0.04 0.11 0.34 0.09 20 6 -0.01 0.07 -0.04 0.07 0.02 -0.08 -0.02 -0.01 -0.04 21 6 -0.07 -0.07 -0.03 -0.05 -0.03 0.20 -0.07 -0.05 0.16 22 6 0.24 -0.05 0.08 -0.05 0.01 0.13 -0.00 0.05 0.19 23 6 0.03 0.02 0.01 0.01 0.13 -0.06 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.02 0.01 0.11 -0.02 0.00 0.09 0.02 25 6 0.06 -0.00 0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 26 6 0.01 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.00 0.02 0.01 -0.08 0.03 0.00 -0.12 28 6 0.08 0.01 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.00 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.03 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 0.18 -0.00 -0.03 -0.11 -0.01 -0.08 34 1 -0.12 0.08 0.22 0.27 0.09 -0.02 -0.15 -0.08 0.02 35 1 -0.36 -0.13 0.16 0.11 -0.10 -0.45 0.13 0.11 0.21 36 1 -0.43 -0.06 -0.13 -0.07 -0.03 0.19 -0.19 -0.03 0.06 37 1 0.03 0.02 0.00 -0.03 0.22 0.05 -0.02 0.15 -0.01 38 1 -0.14 -0.02 -0.03 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.04 -0.00 -0.08 0.04 -0.02 -0.14 40 1 -0.14 -0.01 -0.04 0.03 0.00 -0.08 0.02 0.02 -0.05 41 1 -0.13 -0.02 -0.03 0.01 -0.06 -0.01 0.00 -0.04 0.01 42 1 -0.01 0.07 -0.08 -0.13 -0.00 0.08 0.03 0.08 0.00 43 1 0.25 0.15 0.02 -0.08 0.00 0.05 0.31 0.15 0.08 43 44 45 A A A Frequencies -- 658.9831 671.3153 674.9327 Red. masses -- 7.5520 3.9574 4.4642 Frc consts -- 1.9322 1.0508 1.1982 IR Inten -- 14.9986 83.0224 29.3897 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.07 0.02 0.00 -0.04 0.01 -0.00 -0.10 0.02 2 9 0.01 0.01 0.01 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.02 0.00 0.02 0.03 -0.00 0.03 4 8 0.00 0.03 0.02 0.01 -0.02 0.00 -0.01 -0.06 -0.02 5 1 0.01 0.01 0.02 0.03 -0.11 -0.02 0.00 -0.04 -0.19 6 7 -0.01 0.00 0.00 0.16 -0.01 0.00 -0.00 0.01 0.03 7 7 0.01 0.00 0.01 -0.16 -0.01 -0.06 -0.01 0.01 0.02 8 7 -0.01 -0.00 -0.00 0.27 0.02 0.07 0.01 -0.00 -0.01 9 7 0.03 -0.08 -0.02 0.05 0.02 0.05 -0.19 0.02 0.03 10 7 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 12 6 0.01 -0.00 0.01 -0.20 -0.00 -0.07 -0.01 0.00 0.02 13 6 -0.02 0.00 -0.02 -0.02 0.01 0.06 -0.02 -0.03 -0.06 14 6 -0.01 0.02 -0.03 -0.05 0.00 -0.04 0.02 -0.04 -0.05 15 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.02 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 17 6 -0.00 0.01 0.01 0.01 0.00 0.01 0.03 -0.01 -0.01 18 6 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.01 -0.05 -0.02 -0.00 -0.01 -0.05 20 6 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.05 0.03 0.04 21 6 0.01 -0.05 -0.02 0.01 0.07 -0.02 0.06 0.19 -0.06 22 6 -0.00 -0.08 -0.04 -0.04 0.08 -0.01 0.06 0.21 0.01 23 6 0.00 -0.06 0.02 0.01 -0.02 0.00 -0.03 -0.06 -0.01 24 6 -0.02 -0.03 -0.01 -0.10 -0.02 -0.02 0.26 -0.04 0.09 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.07 -0.27 -0.19 0.03 -0.00 -0.01 -0.07 -0.02 -0.06 27 6 0.07 0.04 -0.29 -0.01 -0.00 -0.02 0.06 0.00 -0.03 28 6 0.01 0.07 -0.02 0.03 0.00 0.01 -0.07 -0.00 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.00 0.00 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.02 0.00 0.01 -0.07 0.01 0.01 31 6 0.01 0.26 -0.11 -0.00 0.01 -0.00 0.01 0.04 -0.01 32 1 -0.00 0.00 0.01 -0.07 -0.01 -0.04 -0.01 -0.00 0.02 33 1 0.03 -0.00 0.01 -0.74 -0.02 -0.19 -0.04 0.01 0.04 34 1 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.01 0.03 35 1 -0.00 0.00 -0.01 -0.03 -0.04 -0.03 -0.07 -0.06 0.00 36 1 0.01 -0.06 0.06 0.18 0.07 -0.04 -0.01 0.22 -0.29 37 1 0.06 -0.12 -0.06 0.20 -0.01 0.07 -0.57 -0.06 -0.12 38 1 0.04 -0.29 -0.10 -0.03 -0.01 -0.02 0.10 -0.01 -0.03 39 1 0.03 0.09 -0.26 -0.09 -0.01 -0.04 0.29 0.01 0.02 40 1 -0.09 0.24 0.16 -0.10 -0.00 -0.02 0.25 0.04 0.10 41 1 -0.08 -0.12 0.31 -0.03 0.00 0.00 0.06 0.02 0.05 42 1 0.03 -0.01 0.01 -0.05 0.01 0.11 -0.08 -0.01 -0.08 43 1 -0.06 -0.04 -0.02 -0.11 0.03 0.15 0.02 0.03 -0.04 46 47 48 A A A Frequencies -- 678.9608 699.7195 703.7746 Red. masses -- 4.6792 3.6607 5.5553 Frc consts -- 1.2709 1.0560 1.6212 IR Inten -- 28.9290 38.6102 30.8656 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.10 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.03 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.05 0.02 0.00 -0.00 0.00 -0.01 -0.05 -0.02 5 1 0.02 -0.00 0.08 0.00 -0.01 0.00 -0.04 0.04 0.01 6 7 0.08 -0.01 -0.01 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.06 -0.01 -0.03 -0.24 -0.01 -0.05 0.03 0.02 0.03 8 7 0.12 0.01 0.04 0.10 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.13 -0.05 -0.11 -0.00 -0.00 0.00 0.05 -0.02 0.02 10 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.01 -0.02 0.26 0.01 0.05 -0.04 0.01 0.02 12 6 -0.09 -0.00 -0.04 0.09 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.02 0.04 0.01 0.01 0.01 0.08 -0.02 -0.08 14 6 -0.04 0.04 0.02 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.10 0.00 0.07 -0.04 0.00 0.03 -0.22 0.01 0.29 16 6 0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.09 -0.01 0.06 18 6 0.05 0.01 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.07 19 6 -0.04 0.02 0.07 -0.02 -0.00 0.01 -0.11 0.05 0.10 20 6 0.12 -0.02 -0.11 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.03 -0.15 0.07 0.00 0.01 -0.01 -0.01 0.13 -0.09 22 6 0.07 -0.18 0.01 0.00 0.01 -0.00 -0.01 0.12 -0.06 23 6 -0.03 0.04 -0.01 -0.00 -0.00 0.00 0.01 -0.05 0.01 24 6 0.24 0.04 0.05 0.00 -0.00 -0.00 -0.06 -0.04 -0.03 25 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.07 -0.00 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.06 -0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.06 -0.00 -0.03 0.81 0.03 0.17 -0.12 -0.00 0.00 33 1 -0.33 -0.02 -0.10 0.29 -0.00 0.04 -0.04 0.01 0.05 34 1 0.15 -0.02 -0.11 0.06 -0.00 -0.04 0.54 0.02 -0.34 35 1 0.10 0.03 -0.05 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.19 -0.16 0.19 0.01 0.01 -0.02 -0.08 0.15 -0.26 37 1 -0.47 0.02 -0.15 -0.00 -0.00 0.00 0.11 -0.06 0.03 38 1 0.06 0.01 0.04 -0.00 0.00 0.00 -0.01 0.01 0.01 39 1 0.24 0.03 0.10 0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.24 0.01 0.05 -0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.03 -0.01 0.11 0.00 0.01 0.05 0.06 -0.01 -0.12 43 1 -0.14 -0.05 0.07 -0.02 0.00 0.02 0.13 0.02 -0.09 49 50 51 A A A Frequencies -- 748.0837 751.4923 776.7571 Red. masses -- 3.2654 6.1588 6.5075 Frc consts -- 1.0767 2.0493 2.3133 IR Inten -- 13.5497 118.5614 22.7931 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.02 0.04 0.06 0.00 -0.01 -0.01 2 9 0.01 0.01 0.01 -0.07 -0.04 -0.08 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 0.00 0.02 0.01 0.02 -0.14 -0.10 0.05 -0.05 -0.05 6 7 -0.00 0.01 0.02 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.01 -0.06 0.02 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.11 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.00 -0.01 0.01 0.02 0.05 -0.07 -0.01 -0.02 0.05 13 6 -0.00 -0.01 -0.05 -0.09 0.03 0.30 -0.13 -0.08 -0.23 14 6 0.00 0.01 -0.03 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.01 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.01 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.11 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.04 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.01 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.01 0.01 0.02 -0.05 0.01 0.00 0.01 0.01 24 6 0.09 0.01 0.04 0.06 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.05 -0.06 -0.03 -0.07 -0.00 0.01 0.03 26 6 0.10 -0.00 0.02 0.01 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.05 0.05 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.06 0.06 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.05 -0.02 0.05 0.01 0.02 -0.02 30 6 0.12 0.02 0.02 0.02 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.03 0.00 0.02 0.10 -0.01 -0.15 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.01 0.08 0.11 0.14 0.29 0.28 0.34 35 1 -0.00 -0.01 -0.01 0.05 0.06 0.05 0.15 0.13 0.17 36 1 -0.07 -0.04 0.00 0.15 0.22 0.02 -0.16 -0.03 0.02 37 1 -0.55 0.01 -0.13 -0.18 -0.06 -0.06 0.01 0.01 0.00 38 1 0.43 0.02 0.08 0.10 0.05 0.15 -0.01 -0.04 -0.06 39 1 -0.22 -0.02 -0.06 -0.07 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.07 -0.01 0.02 -0.00 0.02 -0.01 41 1 0.38 0.02 0.07 0.09 0.02 0.14 -0.01 -0.01 -0.07 42 1 0.03 -0.02 -0.04 -0.27 0.08 0.25 -0.10 -0.10 -0.18 43 1 -0.03 -0.03 -0.05 0.03 0.15 0.31 -0.18 -0.07 -0.18 52 53 54 A A A Frequencies -- 792.5548 814.0094 820.9586 Red. masses -- 6.8632 1.7331 2.5395 Frc consts -- 2.5400 0.6766 1.0084 IR Inten -- 17.1060 89.2941 202.5041 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 -0.02 -0.01 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 -0.03 -0.03 -0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.02 0.00 0.04 0.05 5 1 0.01 0.03 -0.00 -0.00 0.02 0.01 -0.01 0.06 0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 0.01 -0.01 -0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.02 -0.03 -0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 -0.06 0.01 0.04 9 7 -0.02 0.16 0.05 -0.04 0.02 0.01 -0.02 0.07 0.05 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 -0.00 0.00 0.00 11 6 -0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.03 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.03 13 6 0.00 -0.01 -0.10 0.01 0.03 0.04 0.01 0.08 0.14 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.03 -0.01 0.01 -0.10 15 6 0.00 0.01 -0.02 -0.01 0.02 -0.00 -0.03 0.05 -0.03 16 6 0.01 0.01 -0.01 -0.02 0.02 0.02 -0.07 0.04 0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 18 6 0.00 -0.01 0.02 0.02 -0.01 0.00 0.05 -0.01 0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 20 6 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.01 0.01 21 6 -0.01 -0.12 0.03 -0.02 -0.04 -0.05 0.01 -0.13 -0.11 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 -0.00 0.06 0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 0.08 -0.04 0.02 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 -0.04 -0.02 -0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.01 0.02 0.00 0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 -0.02 -0.00 -0.01 29 6 -0.03 -0.19 0.14 -0.03 0.00 -0.01 0.02 0.01 0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 0.01 0.01 -0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.01 0.02 -0.02 33 1 -0.06 -0.00 0.04 0.05 -0.01 -0.02 0.17 -0.02 -0.06 34 1 -0.07 0.01 0.07 0.15 0.02 -0.07 0.50 0.04 -0.26 35 1 0.05 0.01 -0.02 -0.03 0.01 0.06 -0.08 0.03 0.18 36 1 -0.09 -0.12 0.03 0.18 -0.05 -0.03 0.29 -0.14 -0.15 37 1 0.03 -0.01 0.08 0.84 -0.00 0.22 -0.47 -0.04 -0.12 38 1 -0.09 0.27 0.28 0.18 0.01 0.04 -0.06 -0.00 -0.04 39 1 0.02 0.10 -0.14 0.07 -0.00 0.01 -0.03 -0.01 -0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.04 -0.07 0.00 -0.01 41 1 -0.09 0.06 0.42 0.22 0.02 0.05 -0.11 0.00 -0.03 42 1 0.07 -0.03 -0.08 0.04 0.02 0.06 0.08 0.05 0.20 43 1 -0.03 -0.05 -0.11 -0.02 -0.01 0.04 -0.10 -0.03 0.14 55 56 57 A A A Frequencies -- 842.5918 851.6342 866.9682 Red. masses -- 1.7132 1.3451 1.6453 Frc consts -- 0.7166 0.5748 0.7286 IR Inten -- 21.8962 9.8238 432.0596 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 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.04 -0.02 6 7 -0.01 0.00 0.02 -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 -0.01 9 7 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 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 0.01 13 6 -0.03 -0.04 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.02 -0.04 16 6 -0.13 -0.04 0.10 0.00 0.00 -0.00 0.00 -0.01 -0.03 17 6 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.07 -0.01 0.06 18 6 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.14 0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 21 6 -0.00 0.06 0.06 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.01 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.02 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 -0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.74 -0.04 -0.56 -0.00 0.00 0.00 -0.10 -0.01 0.06 35 1 -0.09 0.02 0.06 -0.01 0.00 0.01 -0.61 -0.01 0.71 36 1 -0.12 0.05 0.11 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.03 0.04 0.04 -0.00 0.01 0.02 -0.05 0.06 0.07 38 1 -0.00 0.01 0.01 0.63 0.05 0.16 -0.02 0.01 0.00 39 1 0.00 0.01 -0.01 0.60 0.05 0.15 -0.01 0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.02 -0.07 0.03 -0.02 -0.01 41 1 0.00 -0.01 0.02 -0.27 -0.02 -0.06 0.02 -0.02 0.01 42 1 -0.08 -0.03 -0.07 0.00 0.00 -0.01 -0.01 -0.00 -0.04 43 1 0.03 0.02 -0.04 0.01 0.00 -0.00 0.05 0.03 -0.01 58 59 60 A A A Frequencies -- 873.0593 874.4926 884.6701 Red. masses -- 1.4910 1.6342 3.3893 Frc consts -- 0.6696 0.7363 1.5629 IR Inten -- 20.3080 30.0005 510.6691 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 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.00 6 7 0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 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 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.17 0.08 -0.02 14 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.04 0.02 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.07 0.12 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.07 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 -0.00 0.01 -0.02 0.08 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 -0.00 0.02 0.06 25 6 0.01 0.00 0.00 0.12 0.01 0.03 -0.01 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.04 -0.04 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.01 -0.01 -0.00 -0.10 -0.01 -0.03 0.01 -0.05 -0.00 30 6 -0.01 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.12 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.17 -0.06 -0.00 -0.01 -0.11 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.04 35 1 -0.02 -0.00 0.02 0.03 0.00 -0.03 0.41 -0.01 -0.27 36 1 -0.03 0.02 0.03 0.01 -0.00 -0.00 0.44 0.07 0.21 37 1 -0.01 0.02 0.02 -0.15 0.00 -0.03 -0.12 0.13 0.15 38 1 0.00 0.01 0.00 0.14 0.01 0.04 -0.04 0.03 0.00 39 1 0.01 0.00 -0.01 0.17 0.01 0.04 -0.04 0.00 -0.08 40 1 0.04 -0.01 0.00 0.70 0.05 0.18 -0.03 -0.05 -0.06 41 1 0.03 -0.00 0.01 0.56 0.04 0.14 -0.03 -0.05 0.01 42 1 0.00 -0.00 -0.03 0.01 0.00 0.00 0.35 0.04 -0.05 43 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.13 -0.03 -0.08 61 62 63 A A A Frequencies -- 907.0517 913.0390 916.8134 Red. masses -- 1.4045 2.4294 3.0120 Frc consts -- 0.6808 1.1933 1.4916 IR Inten -- 11.3892 202.6398 14.2149 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.06 0.01 -0.00 -0.05 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 0.12 0.01 5 1 -0.00 -0.00 0.00 0.03 -0.14 0.02 0.04 0.08 0.02 6 7 0.04 -0.00 0.01 -0.01 0.01 0.03 -0.00 -0.00 0.01 7 7 0.03 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.03 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.01 0.06 -0.04 -0.02 -0.09 0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.00 -0.04 0.01 0.02 0.01 0.00 -0.00 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.00 0.01 0.00 13 6 0.00 0.01 -0.00 0.06 -0.02 -0.06 -0.06 -0.08 0.00 14 6 -0.00 0.00 0.01 -0.08 0.01 0.08 0.03 -0.05 0.00 15 6 0.00 -0.00 0.00 0.03 -0.02 0.00 0.05 -0.06 0.08 16 6 0.00 -0.00 0.00 0.00 -0.01 0.02 0.05 -0.04 0.04 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.06 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.02 21 6 -0.01 -0.00 -0.00 -0.16 -0.01 0.01 -0.12 -0.02 -0.12 22 6 0.00 0.00 0.00 0.05 -0.00 0.03 0.05 0.00 0.01 23 6 0.00 -0.00 -0.00 0.04 -0.07 -0.11 -0.02 0.10 0.10 24 6 0.00 -0.00 -0.00 0.03 -0.02 -0.10 -0.03 0.02 0.12 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.01 0.02 0.04 26 6 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 0.04 -0.02 27 6 -0.00 -0.00 0.00 -0.01 -0.05 0.07 0.02 0.06 -0.07 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 29 6 -0.00 0.00 0.00 -0.01 0.08 0.01 0.01 -0.09 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.05 -0.01 0.00 -0.05 0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.95 0.03 0.20 -0.08 -0.02 -0.02 0.00 -0.03 -0.01 33 1 -0.13 -0.00 -0.02 0.04 -0.01 0.05 -0.00 0.01 0.01 34 1 0.00 -0.00 -0.00 0.06 -0.01 -0.03 -0.04 -0.04 0.04 35 1 -0.01 0.00 0.00 -0.07 0.01 0.03 0.07 0.04 -0.19 36 1 0.05 -0.00 0.01 0.79 -0.05 0.26 0.78 -0.04 -0.06 37 1 -0.01 -0.01 -0.01 -0.08 -0.13 -0.22 -0.15 0.13 0.12 38 1 0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.01 0.05 -0.00 39 1 -0.00 -0.00 0.00 -0.03 -0.01 0.11 -0.00 0.01 -0.12 40 1 -0.00 0.00 0.00 -0.02 0.07 0.07 0.02 -0.08 -0.08 41 1 -0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 -0.06 0.02 42 1 0.02 0.00 0.00 0.08 -0.01 -0.15 -0.24 -0.03 -0.08 43 1 0.00 -0.01 -0.01 0.12 0.01 -0.08 0.04 0.07 0.05 64 65 66 A A A Frequencies -- 940.7063 956.1405 980.3885 Red. masses -- 3.3107 3.7741 6.9025 Frc consts -- 1.7261 2.0329 3.9089 IR Inten -- 865.4065 187.1585 11.9696 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.02 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.07 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.18 -0.18 8 7 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.12 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.13 -0.31 12 6 0.00 -0.04 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.03 0.06 14 6 -0.05 0.07 -0.09 -0.00 0.03 0.02 -0.01 -0.01 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.04 -0.00 0.00 -0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.06 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.06 -0.05 0.09 -0.04 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.16 0.28 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.07 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.00 -0.06 -0.01 -0.00 0.05 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.00 0.02 -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 -0.04 0.07 0.03 -0.04 0.05 0.01 0.12 -0.12 -0.44 33 1 0.01 -0.07 -0.06 0.02 -0.06 -0.05 0.02 -0.44 -0.29 34 1 0.06 0.00 0.06 0.04 -0.08 0.08 -0.01 0.00 -0.01 35 1 -0.19 0.01 0.07 -0.03 0.10 -0.06 0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.06 0.01 0.02 -0.07 -0.00 -0.06 37 1 0.07 -0.01 -0.34 -0.15 0.05 0.58 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.05 -0.07 -0.02 0.04 0.02 0.00 -0.00 40 1 0.02 -0.05 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.28 0.34 0.01 0.23 -0.03 -0.01 -0.02 43 1 -0.37 -0.31 -0.17 -0.30 -0.24 -0.17 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 985.2355 1004.9585 1011.9401 Red. masses -- 1.3399 1.3365 3.0359 Frc consts -- 0.7663 0.7953 1.8316 IR Inten -- 2.3742 0.2565 300.0922 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -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 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 -0.07 0.17 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 -0.06 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.03 -0.18 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.07 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.26 0.00 -0.08 37 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.07 38 1 -0.63 -0.05 -0.15 -0.05 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.05 0.18 0.05 0.00 0.01 -0.00 -0.01 0.00 40 1 0.06 0.00 0.02 -0.62 -0.05 -0.16 0.01 0.02 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.18 -0.01 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.32 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.27 70 71 72 A A A Frequencies -- 1034.7707 1038.2692 1050.5241 Red. masses -- 3.7910 2.9727 3.0490 Frc consts -- 2.3916 1.8881 1.9826 IR Inten -- 1369.2145 87.7626 67.6824 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.01 3 9 0.05 0.04 0.04 0.02 0.01 0.01 0.01 0.01 0.00 4 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.14 -0.00 5 1 -0.01 0.00 0.15 -0.00 -0.01 0.05 0.10 -0.33 -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 -0.01 -0.00 0.00 0.02 0.01 -0.02 9 7 -0.00 0.05 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 11 6 -0.00 -0.00 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 0.01 0.00 0.01 0.01 -0.00 0.01 0.07 0.08 -0.05 14 6 -0.00 0.01 -0.10 -0.00 0.01 -0.06 -0.18 -0.14 0.21 15 6 0.07 -0.15 0.08 0.02 -0.05 0.03 0.03 -0.02 -0.03 16 6 -0.07 0.25 -0.07 -0.02 0.08 -0.02 -0.02 0.05 0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.06 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.03 -0.01 0.03 -0.01 -0.00 0.03 -0.00 20 6 -0.06 -0.12 -0.04 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 21 6 -0.02 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.01 0.02 0.02 -0.01 0.03 0.01 24 6 0.00 0.03 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.08 0.02 -0.00 0.19 -0.04 -0.00 0.00 0.00 27 6 0.00 0.07 -0.03 -0.01 -0.17 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.08 0.01 -0.00 0.19 -0.04 -0.00 0.01 0.00 30 6 0.00 0.06 -0.03 -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 0.01 0.02 33 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.08 -0.04 34 1 -0.16 0.26 -0.38 -0.05 0.08 -0.11 0.03 0.05 -0.10 35 1 -0.11 -0.54 -0.03 -0.03 -0.17 -0.02 -0.08 -0.12 0.07 36 1 0.09 0.02 0.19 0.03 0.01 0.06 -0.18 -0.01 -0.69 37 1 -0.05 -0.04 0.11 -0.02 0.06 0.07 -0.00 0.09 0.09 38 1 -0.04 -0.10 0.16 0.06 0.24 -0.35 -0.01 -0.00 0.02 39 1 -0.02 0.16 0.04 0.06 -0.42 -0.10 0.00 -0.01 -0.00 40 1 -0.03 -0.10 0.11 0.08 0.25 -0.34 -0.00 0.01 0.01 41 1 -0.02 0.17 0.06 0.05 -0.43 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.22 0.03 0.10 43 1 -0.05 -0.02 0.03 -0.02 0.00 0.03 0.06 -0.14 -0.24 73 74 75 A A A Frequencies -- 1058.1262 1104.0003 1151.0999 Red. masses -- 4.2367 2.1694 1.3391 Frc consts -- 2.7948 1.5579 1.0454 IR Inten -- 50.9288 35.3706 16.3524 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 0.01 -0.00 -0.00 -0.00 5 1 -0.05 0.18 0.01 -0.01 0.04 0.01 0.00 -0.01 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 -0.12 0.05 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 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.28 -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 0.05 0.03 0.01 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.01 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 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 0.00 0.00 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 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 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.08 0.05 -0.01 0.03 0.05 30 6 0.00 -0.00 -0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.49 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.48 -0.30 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.03 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 -0.00 -0.01 -0.15 0.59 0.55 0.00 -0.04 -0.04 38 1 0.00 0.00 -0.00 -0.10 -0.09 0.33 -0.08 0.02 0.33 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.10 -0.28 -0.33 40 1 0.00 -0.00 0.00 -0.07 0.04 0.26 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.44 -0.42 42 1 0.07 0.02 0.14 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 0.00 0.19 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1181.2751 1183.6368 1190.7411 Red. masses -- 1.6357 1.9065 1.9858 Frc consts -- 1.3448 1.5737 1.6589 IR Inten -- 113.9082 16.6141 233.3637 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 0.01 0.03 0.02 0.03 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 -0.03 -0.00 5 1 0.05 -0.16 -0.03 0.02 -0.06 -0.01 -0.03 0.15 -0.05 6 7 -0.00 0.03 0.02 0.01 -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 -0.01 8 7 -0.00 0.09 -0.03 0.01 0.01 -0.07 0.00 -0.02 0.02 9 7 -0.00 0.02 0.01 -0.00 0.01 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 -0.05 0.05 0.01 0.16 -0.07 0.00 -0.01 -0.00 12 6 0.01 -0.05 -0.04 -0.01 -0.15 0.07 -0.00 0.03 0.00 13 6 0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.11 -0.08 0.01 -0.03 -0.03 0.02 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.14 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 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 -0.10 0.03 -0.05 0.64 0.14 0.01 -0.05 -0.02 33 1 0.07 -0.28 -0.40 -0.10 0.15 0.56 -0.01 0.05 0.03 34 1 0.16 -0.00 0.25 0.07 -0.00 0.11 0.36 0.02 0.52 35 1 0.04 0.12 0.03 0.03 0.07 0.02 0.23 0.53 0.24 36 1 -0.02 0.04 0.24 -0.01 0.01 0.08 0.06 0.02 -0.23 37 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 42 1 -0.36 0.06 0.44 -0.19 0.04 0.26 0.07 -0.02 -0.13 43 1 0.25 -0.09 -0.30 0.06 -0.01 -0.02 -0.08 -0.00 0.07 79 80 81 A A A Frequencies -- 1210.8706 1219.6760 1244.0430 Red. masses -- 1.2043 1.4887 3.3505 Frc consts -- 1.0404 1.3048 3.0552 IR Inten -- 7.6505 4.9733 89.7323 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 0.01 0.01 0.01 0.00 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.17 -0.06 0.01 -0.02 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 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 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.09 0.12 0.31 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.05 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.02 -0.18 -0.08 33 1 -0.00 0.00 0.00 -0.01 0.05 0.06 -0.03 0.10 0.17 34 1 0.02 0.00 0.02 0.41 0.01 0.57 -0.01 -0.00 -0.01 35 1 0.00 0.01 0.00 -0.29 -0.52 -0.23 0.04 0.09 0.02 36 1 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.03 -0.07 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.02 0.07 -0.18 -0.25 38 1 0.09 0.08 -0.40 -0.00 -0.00 0.01 0.13 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.03 0.08 40 1 -0.12 -0.11 0.48 0.00 0.00 -0.00 0.01 0.07 -0.05 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.09 -0.01 -0.07 0.04 0.01 0.00 43 1 -0.01 -0.00 0.01 -0.04 0.01 0.04 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1247.2679 1256.3650 1258.2142 Red. masses -- 1.5725 1.8815 3.4431 Frc consts -- 1.4413 1.7498 3.2115 IR Inten -- 14.2151 106.5130 161.8067 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 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.07 -0.07 -0.08 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 5 1 -0.02 0.08 -0.00 0.00 -0.02 -0.00 -0.03 0.13 -0.00 6 7 -0.01 -0.08 0.06 0.00 0.02 -0.01 0.00 0.05 -0.02 7 7 0.02 -0.01 -0.08 -0.00 -0.01 0.03 -0.01 -0.02 0.06 8 7 -0.01 0.04 0.06 0.01 0.01 -0.03 0.02 0.02 -0.07 9 7 0.00 -0.01 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.00 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 12 6 0.00 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.03 14 6 -0.01 0.07 0.03 -0.00 0.03 0.03 0.02 0.06 0.02 15 6 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.04 17 6 0.02 0.03 0.02 -0.02 -0.02 -0.02 0.14 0.17 0.15 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.07 0.04 0.07 19 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.03 -0.12 0.04 20 6 -0.02 -0.03 -0.02 0.01 -0.00 0.01 -0.13 -0.06 -0.12 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 22 6 -0.00 0.02 -0.00 0.01 0.09 -0.04 -0.00 -0.01 0.01 23 6 0.00 -0.01 -0.00 0.03 -0.08 -0.09 0.00 -0.01 -0.00 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.00 0.01 -0.01 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 -0.00 0.01 0.00 26 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 27 6 -0.00 0.01 0.01 0.01 0.02 -0.03 -0.00 0.00 0.00 28 6 -0.02 0.02 0.06 -0.02 0.01 0.06 -0.00 0.01 0.02 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.00 0.00 30 6 0.00 0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.08 0.60 0.28 0.02 -0.14 -0.06 0.03 -0.30 -0.12 33 1 0.10 -0.32 -0.55 -0.02 0.06 0.11 -0.04 0.11 0.25 34 1 0.01 0.01 0.01 0.04 -0.01 0.05 -0.06 0.06 -0.09 35 1 -0.06 -0.15 -0.04 0.00 0.06 0.02 -0.16 -0.59 -0.14 36 1 0.00 -0.02 -0.03 -0.08 -0.09 0.32 0.05 0.02 -0.17 37 1 -0.02 0.04 0.07 -0.15 0.40 0.56 -0.01 0.03 0.05 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.25 0.01 -0.00 -0.03 39 1 -0.00 -0.00 0.01 0.02 -0.01 -0.05 -0.00 0.01 0.01 40 1 0.01 0.01 -0.06 0.08 -0.00 -0.30 0.00 0.00 -0.01 41 1 0.03 -0.09 -0.09 0.06 -0.23 -0.17 0.01 -0.04 -0.04 42 1 -0.05 -0.02 -0.08 -0.07 0.01 0.07 -0.26 0.03 0.20 43 1 0.07 0.03 -0.02 0.08 -0.00 -0.06 0.16 -0.01 -0.11 85 86 87 A A A Frequencies -- 1284.1747 1297.7992 1310.2209 Red. masses -- 3.5483 3.1383 1.6632 Frc consts -- 3.4476 3.1143 1.6823 IR Inten -- 199.9204 227.0761 65.3285 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.01 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.05 -0.05 -0.01 0.06 -0.04 0.00 5 1 -0.04 0.14 -0.01 0.07 -0.61 -0.04 -0.11 0.69 0.04 6 7 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 -0.02 0.09 0.06 -0.00 0.01 0.01 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 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.18 0.03 0.06 0.25 0.11 -0.12 0.03 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.00 -0.02 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.03 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.00 0.01 0.02 0.01 20 6 0.02 -0.03 0.02 0.03 -0.06 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.11 0.01 0.04 0.04 22 6 -0.00 0.25 0.02 0.01 -0.11 -0.06 -0.01 -0.09 0.03 23 6 -0.03 -0.00 0.10 0.00 0.06 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.14 0.00 -0.01 -0.11 0.05 0.01 0.01 -0.02 25 6 0.02 0.04 -0.10 0.01 -0.09 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.02 -0.00 -0.01 0.00 29 6 -0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.00 -0.04 -0.01 0.00 0.02 -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 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.01 0.04 33 1 0.00 -0.02 0.05 0.01 -0.01 0.05 -0.00 -0.03 0.00 34 1 0.02 -0.01 0.02 0.02 -0.01 0.01 -0.06 -0.01 -0.07 35 1 -0.02 0.03 0.01 -0.05 -0.11 -0.07 0.00 0.09 0.02 36 1 -0.08 -0.17 0.24 0.05 0.01 -0.36 0.15 0.11 -0.57 37 1 0.10 -0.37 -0.39 -0.01 0.09 0.03 -0.02 0.06 0.10 38 1 -0.07 -0.07 0.34 0.05 0.05 -0.23 -0.00 -0.00 0.00 39 1 -0.02 0.01 0.05 0.01 -0.03 -0.02 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.08 -0.03 0.00 0.12 0.01 0.00 -0.05 41 1 0.01 -0.07 -0.03 -0.04 0.18 0.11 0.01 -0.05 -0.03 42 1 -0.30 0.02 0.17 -0.25 0.00 0.16 -0.09 0.01 0.02 43 1 0.27 0.04 -0.14 0.20 0.07 -0.10 0.19 0.04 -0.06 88 89 90 A A A Frequencies -- 1328.9238 1337.2750 1343.2110 Red. masses -- 1.5938 2.6019 2.1890 Frc consts -- 1.6584 2.7414 2.3269 IR Inten -- 62.3655 2.3301 76.9959 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 5 1 -0.07 0.47 0.01 0.01 -0.05 -0.01 0.03 -0.18 -0.01 6 7 0.00 -0.01 0.00 0.00 0.16 -0.03 -0.00 -0.06 0.02 7 7 -0.00 -0.00 0.02 0.03 -0.03 -0.14 -0.01 0.00 0.06 8 7 0.00 0.01 0.01 0.01 -0.01 -0.10 -0.01 0.01 0.03 9 7 -0.01 0.03 0.01 0.01 -0.01 -0.05 0.03 -0.04 -0.11 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.02 -0.02 -0.03 -0.15 0.18 0.01 0.06 -0.07 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.00 0.00 0.03 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.03 0.04 0.02 -0.02 -0.00 0.05 0.02 -0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 21 6 0.02 -0.02 -0.05 -0.01 -0.01 0.02 -0.03 0.00 0.08 22 6 0.02 0.04 -0.08 -0.01 0.03 0.04 -0.04 0.04 0.13 23 6 -0.01 0.04 0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.01 0.01 0.00 -0.05 25 6 0.00 -0.10 0.02 -0.01 -0.02 0.04 -0.02 0.01 0.06 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.03 -0.02 -0.02 0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.01 28 6 -0.00 0.04 0.00 0.00 0.05 -0.02 0.00 0.13 -0.05 29 6 0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.01 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.06 -0.06 -0.10 0.39 0.47 0.04 -0.14 -0.17 33 1 -0.00 -0.00 0.00 -0.04 0.09 0.19 0.02 -0.04 -0.10 34 1 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.07 0.04 0.00 -0.01 -0.00 -0.01 -0.04 -0.03 36 1 -0.13 -0.08 0.47 0.00 -0.00 0.01 0.10 0.05 -0.35 37 1 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 38 1 0.08 0.07 -0.36 0.06 0.04 -0.25 0.10 0.06 -0.44 39 1 0.05 -0.20 -0.15 0.05 -0.18 -0.15 0.10 -0.36 -0.29 40 1 -0.08 -0.04 0.31 -0.04 -0.05 0.18 -0.08 -0.10 0.35 41 1 -0.07 0.28 0.20 -0.04 0.14 0.11 -0.06 0.20 0.18 42 1 0.02 -0.00 -0.04 -0.06 0.03 0.01 -0.07 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.33 0.02 0.35 -0.04 -0.01 0.01 91 92 93 A A A Frequencies -- 1365.5176 1374.8187 1389.0436 Red. masses -- 2.5240 2.4223 6.4751 Frc consts -- 2.7729 2.6975 7.3608 IR Inten -- 605.7448 35.1285 308.8935 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 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.05 0.00 0.05 -0.32 -0.02 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.03 -0.05 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.04 0.06 0.02 0.05 -0.08 9 7 -0.03 -0.03 0.13 0.03 -0.00 -0.11 -0.01 -0.08 0.05 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.05 0.01 -0.01 -0.03 13 6 -0.10 0.01 0.05 -0.11 0.01 0.05 -0.05 -0.01 0.05 14 6 0.02 -0.00 -0.01 0.01 0.00 -0.08 0.06 0.03 -0.02 15 6 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.20 0.02 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.06 -0.08 0.08 17 6 0.01 0.01 0.00 0.02 -0.04 0.02 -0.10 0.26 -0.11 18 6 -0.00 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.17 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.09 -0.05 0.10 20 6 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.28 -0.06 21 6 0.00 0.01 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 0.06 22 6 0.02 -0.05 -0.08 -0.02 0.05 0.09 0.01 0.02 -0.04 23 6 0.01 -0.07 -0.03 -0.01 0.04 0.03 0.00 -0.08 0.00 24 6 0.00 0.13 -0.01 0.00 -0.06 -0.01 0.00 0.20 -0.04 25 6 0.01 0.08 -0.06 -0.01 -0.09 0.07 -0.00 -0.17 0.05 26 6 -0.01 -0.04 0.03 0.01 0.03 -0.03 0.03 0.02 -0.11 27 6 -0.00 -0.06 0.02 -0.01 0.07 0.00 -0.03 0.12 0.09 28 6 -0.00 0.15 -0.04 0.00 -0.12 0.03 -0.00 -0.13 0.05 29 6 -0.01 -0.03 0.03 0.01 0.02 -0.05 0.03 0.04 -0.15 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.03 -0.02 0.07 0.06 31 6 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.10 0.09 -0.02 0.09 0.07 0.00 -0.00 -0.01 33 1 -0.01 0.01 0.08 -0.01 -0.00 0.08 0.02 -0.05 -0.10 34 1 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.17 -0.09 0.19 35 1 -0.00 0.02 0.01 0.01 0.01 -0.01 0.03 -0.03 0.05 36 1 0.01 0.01 -0.03 0.01 0.01 -0.07 0.09 0.00 -0.24 37 1 -0.04 0.06 0.16 0.03 -0.06 -0.11 -0.02 -0.04 0.09 38 1 0.00 -0.04 -0.02 0.02 0.04 -0.07 0.02 0.02 -0.10 39 1 0.03 -0.18 -0.07 -0.00 0.07 -0.01 0.04 -0.14 -0.12 40 1 -0.06 -0.07 0.27 0.03 0.04 -0.12 -0.06 -0.02 0.23 41 1 -0.02 0.04 0.07 0.00 0.01 -0.02 -0.03 0.10 0.07 42 1 0.41 -0.09 -0.10 0.39 -0.09 -0.08 0.25 -0.05 -0.15 43 1 0.53 0.07 -0.44 0.61 0.07 -0.50 0.04 0.12 0.09 94 95 96 A A A Frequencies -- 1394.3528 1395.6393 1428.8094 Red. masses -- 6.5702 2.7241 3.9136 Frc consts -- 7.5262 3.1262 4.7073 IR Inten -- 727.7016 51.0517 68.9437 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 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 3 9 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 4 8 0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 5 1 0.00 -0.00 0.02 -0.02 0.09 0.01 0.01 -0.14 0.02 6 7 -0.01 -0.02 0.04 0.03 0.04 -0.13 -0.00 -0.00 0.01 7 7 -0.00 -0.01 0.02 0.01 0.06 -0.07 0.00 -0.01 -0.01 8 7 -0.00 0.01 -0.05 -0.05 -0.10 0.20 -0.00 -0.01 0.01 9 7 -0.03 -0.10 0.12 -0.00 -0.02 0.02 0.00 -0.00 -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 0.02 -0.00 0.00 -0.03 -0.01 -0.00 0.01 0.01 12 6 0.01 0.02 -0.03 -0.02 0.01 0.09 0.00 0.01 -0.01 13 6 0.04 0.01 -0.01 0.10 0.01 -0.13 -0.00 -0.01 -0.01 14 6 0.02 -0.07 0.01 -0.02 0.05 0.01 0.06 0.03 0.03 15 6 0.00 0.23 -0.01 0.01 -0.00 0.01 -0.18 -0.05 -0.18 16 6 -0.08 0.04 -0.09 0.01 -0.02 0.01 0.11 0.12 0.13 17 6 0.09 -0.21 0.09 -0.03 0.02 -0.03 0.10 -0.05 0.10 18 6 0.01 0.14 0.00 -0.01 -0.02 -0.01 -0.15 -0.17 -0.16 19 6 -0.06 0.02 -0.07 0.03 -0.00 0.03 0.09 0.13 0.09 20 6 0.04 -0.22 0.07 -0.00 0.03 -0.01 0.05 -0.08 0.06 21 6 -0.02 0.00 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 22 6 0.02 -0.00 -0.08 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 23 6 0.01 -0.13 -0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.30 -0.05 0.00 0.06 -0.01 -0.00 0.01 0.00 25 6 0.00 -0.16 0.03 0.00 -0.03 0.01 0.00 -0.00 0.00 26 6 0.03 0.01 -0.13 0.01 0.00 -0.03 0.00 -0.00 -0.00 27 6 -0.04 0.13 0.12 -0.01 0.02 0.02 -0.00 0.00 0.00 28 6 -0.01 -0.11 0.05 -0.00 -0.02 0.01 -0.00 -0.00 0.00 29 6 0.04 0.04 -0.17 0.01 0.01 -0.03 0.00 0.00 -0.01 30 6 -0.02 0.06 0.07 -0.00 0.01 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 0.01 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 33 1 0.01 0.01 -0.07 -0.04 0.05 0.18 -0.00 0.03 0.01 34 1 -0.12 0.04 -0.14 -0.01 -0.03 -0.02 -0.28 0.17 -0.37 35 1 -0.06 0.02 -0.03 -0.03 -0.03 -0.01 0.09 0.63 0.20 36 1 0.02 0.02 -0.08 0.04 0.01 -0.12 0.01 0.00 -0.04 37 1 -0.05 -0.02 0.18 -0.01 -0.00 0.04 -0.00 -0.00 0.00 38 1 0.01 -0.01 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.05 -0.21 -0.14 0.01 -0.04 -0.03 0.00 -0.01 -0.00 40 1 -0.09 -0.05 0.36 -0.02 -0.01 0.07 -0.00 -0.00 0.01 41 1 -0.03 0.09 0.09 -0.01 0.02 0.02 0.00 -0.00 -0.00 42 1 -0.05 0.03 -0.04 -0.66 0.11 0.47 -0.02 -0.03 0.13 43 1 -0.33 -0.03 0.27 -0.05 -0.23 -0.24 0.03 0.09 0.05 97 98 99 A A A Frequencies -- 1439.4380 1460.9625 1466.9081 Red. masses -- 4.2305 2.5011 3.3736 Frc consts -- 5.1645 3.1453 4.2770 IR Inten -- 22.5307 268.8154 194.6359 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 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.01 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 -0.03 -0.00 0.00 -0.03 0.03 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.01 -0.01 0.03 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 -0.00 0.00 0.01 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 -0.01 0.00 -0.00 -0.00 13 6 0.02 -0.03 0.01 0.00 0.04 0.09 -0.00 0.00 0.02 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.02 0.01 0.12 0.01 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.06 -0.04 0.07 0.01 0.00 0.01 17 6 0.01 -0.01 0.01 -0.09 -0.08 -0.10 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 -0.04 0.03 -0.05 0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 0.14 -0.01 0.15 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.09 -0.02 -0.09 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.06 0.01 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.06 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.32 0.02 -0.01 0.04 0.02 -0.00 -0.00 0.00 33 1 0.05 -0.46 -0.24 0.01 0.01 -0.04 -0.00 0.00 0.01 34 1 -0.01 0.02 -0.01 -0.25 -0.03 -0.33 -0.03 0.00 -0.04 35 1 0.01 0.04 0.02 -0.14 -0.19 -0.13 -0.01 -0.03 -0.02 36 1 -0.01 -0.01 0.02 -0.02 -0.00 0.09 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.09 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.38 39 1 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.07 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.04 0.02 0.08 -0.44 -0.18 42 1 0.05 0.02 -0.48 -0.18 0.16 -0.47 -0.02 0.02 -0.10 43 1 -0.26 -0.11 0.16 -0.09 -0.47 -0.30 0.01 -0.08 -0.06 100 101 102 A A A Frequencies -- 1473.7891 1500.3423 1507.7546 Red. masses -- 1.5752 4.4323 3.7270 Frc consts -- 2.0158 5.8784 4.9919 IR Inten -- 76.6277 263.3879 41.0352 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 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.05 0.03 -0.00 0.02 0.01 -0.05 0.26 0.20 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.12 0.10 12 6 -0.00 -0.03 0.01 0.00 -0.02 -0.01 0.02 -0.21 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 0.02 0.06 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.05 -0.05 -0.06 0.00 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.07 -0.02 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.06 -0.01 -0.06 0.01 -0.00 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.15 -0.15 -0.00 0.00 0.01 24 6 -0.00 -0.00 0.01 -0.09 0.06 0.35 0.01 0.02 -0.03 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.03 0.03 -0.13 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.05 0.09 0.00 -0.01 -0.00 29 6 0.00 -0.00 -0.00 0.01 0.06 -0.06 -0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 0.02 -0.10 -0.05 -0.00 0.01 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.35 -0.09 33 1 -0.01 -0.03 0.03 -0.01 0.00 0.03 -0.07 -0.00 0.32 34 1 -0.13 -0.02 -0.17 0.03 -0.01 0.04 -0.00 -0.00 -0.00 35 1 -0.08 -0.13 -0.08 0.02 0.02 0.01 -0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.38 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.01 -0.09 -0.04 0.36 0.01 0.01 -0.04 39 1 -0.00 -0.00 0.00 -0.08 0.20 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.36 0.01 0.01 -0.03 41 1 0.00 -0.00 -0.00 -0.06 0.20 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.21 0.45 0.02 -0.00 -0.06 0.09 0.01 -0.68 43 1 0.11 0.57 0.37 0.00 -0.01 -0.01 -0.15 -0.20 -0.02 103 104 105 A A A Frequencies -- 1567.4798 1583.6453 1587.7438 Red. masses -- 3.5418 6.3080 6.9471 Frc consts -- 5.1272 9.3209 10.3185 IR Inten -- 54.5001 283.2678 1310.0804 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.07 0.02 -0.04 -0.10 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.07 -0.05 8 7 -0.00 0.01 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.07 9 7 -0.01 0.01 0.04 -0.01 -0.04 0.03 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.00 0.02 0.01 0.02 -0.10 -0.08 -0.03 0.14 0.10 12 6 -0.00 -0.00 0.01 0.02 -0.03 -0.11 -0.04 0.05 0.17 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.02 -0.00 -0.03 -0.03 -0.02 0.03 0.02 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.09 0.23 0.08 0.08 0.27 0.08 16 6 0.01 0.02 0.01 -0.05 -0.12 -0.05 -0.08 -0.12 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.25 -0.02 0.01 0.23 0.00 18 6 0.00 0.04 0.00 -0.04 -0.22 -0.05 -0.06 -0.23 -0.07 19 6 0.01 -0.01 0.01 0.01 0.07 0.01 0.04 0.07 0.04 20 6 -0.00 0.03 -0.01 0.00 -0.18 0.03 -0.01 -0.18 0.01 21 6 -0.05 -0.05 0.14 0.07 0.07 -0.21 -0.08 -0.07 0.23 22 6 0.04 0.05 -0.14 -0.06 -0.06 0.21 0.07 0.08 -0.23 23 6 -0.01 0.07 0.05 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.12 0.05 0.01 -0.18 -0.03 -0.10 0.11 25 6 -0.05 0.08 0.17 -0.03 0.07 0.11 0.01 -0.05 -0.04 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.06 0.01 -0.04 -0.04 -0.01 -0.00 0.03 28 6 -0.04 0.05 0.14 -0.02 -0.02 0.10 0.01 0.05 -0.06 29 6 0.03 0.05 -0.13 0.02 0.05 -0.10 -0.01 -0.04 0.07 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.01 -0.01 0.05 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 -0.04 -0.01 -0.02 0.22 0.07 0.03 -0.31 -0.09 33 1 0.00 -0.02 -0.01 -0.03 0.14 0.15 0.05 -0.21 -0.22 34 1 -0.02 0.03 -0.03 0.07 -0.15 0.13 0.08 -0.15 0.14 35 1 -0.02 -0.03 -0.03 0.08 0.17 0.15 0.06 0.21 0.16 36 1 0.07 -0.02 -0.20 -0.11 0.03 0.31 0.08 -0.03 -0.26 37 1 0.03 -0.05 -0.13 0.03 -0.09 -0.15 -0.01 0.04 0.04 38 1 -0.11 -0.02 0.45 -0.04 -0.01 0.16 0.00 -0.00 -0.02 39 1 -0.09 0.27 0.28 -0.04 0.15 0.11 0.01 -0.07 -0.02 40 1 -0.10 -0.03 0.40 -0.06 -0.01 0.24 0.03 -0.01 -0.13 41 1 -0.09 0.25 0.28 -0.05 0.14 0.17 0.03 -0.08 -0.10 42 1 -0.02 0.01 -0.01 0.06 -0.01 0.00 0.04 -0.02 0.03 43 1 -0.02 -0.01 0.01 0.04 0.02 -0.03 -0.06 0.05 0.10 106 107 108 A A A Frequencies -- 1591.0852 1635.5092 1649.9659 Red. masses -- 5.0875 7.1539 7.8536 Frc consts -- 7.5882 11.2745 12.5971 IR Inten -- 65.9812 1.1192 136.7696 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 0.01 -0.00 4 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -0.08 -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 -0.04 0.02 -0.00 0.04 -0.00 0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.21 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.28 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 -0.03 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.04 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.13 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.28 -0.08 0.33 17 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.22 0.16 -0.26 18 6 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.14 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.25 20 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.14 -0.21 0.17 21 6 0.06 0.06 -0.18 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.05 -0.06 0.18 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.05 -0.09 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.01 0.04 0.04 0.01 0.37 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.03 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.02 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.00 -0.34 0.09 0.00 -0.01 0.00 29 6 0.01 0.03 -0.05 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.00 -0.04 -0.00 0.02 -0.24 -0.02 0.00 -0.01 -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 -0.49 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.33 -0.39 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.01 0.02 -0.02 0.01 -0.00 0.02 -0.34 -0.06 -0.42 35 1 0.00 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.08 0.02 0.23 0.03 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.09 -0.13 -0.33 0.00 -0.00 -0.01 39 1 -0.01 0.06 0.02 0.10 -0.17 -0.33 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.11 -0.07 0.12 0.22 -0.00 0.00 0.00 41 1 -0.03 0.06 0.08 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.06 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1687.4298 2372.5739 3129.0598 Red. masses -- 6.1768 12.6795 1.0651 Frc consts -- 10.3626 42.0525 6.1440 IR Inten -- 27.3981 224.1136 8.7903 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -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 -0.00 -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 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.05 -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 -0.16 -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 0.27 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.31 0.13 0.00 0.00 -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 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.56 112 113 114 A A A Frequencies -- 3165.9833 3222.8185 3239.9771 Red. masses -- 1.0884 1.1032 1.0890 Frc consts -- 6.4277 6.7511 6.7354 IR Inten -- 321.2489 1.5587 4.8741 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 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.46 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.04 -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 -0.09 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.14 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3243.4222 3249.4223 3250.3813 Red. masses -- 1.0898 1.0916 1.0892 Frc consts -- 6.7547 6.7907 6.7799 IR Inten -- 0.8381 9.8388 21.5012 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 -0.09 -0.00 -0.00 -0.01 -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 0.01 0.00 -0.00 -0.08 -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 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.01 -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 0.00 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 0.02 0.99 0.02 0.00 0.14 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.14 -0.02 0.01 0.98 0.11 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 1 0.01 -0.12 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 39 1 0.02 0.07 -0.08 -0.00 -0.00 0.00 0.00 0.01 -0.01 40 1 -0.09 0.81 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.08 -0.34 0.40 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 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 118 119 120 A A A Frequencies -- 3253.6555 3256.8908 3289.6896 Red. masses -- 1.0965 1.0962 1.0977 Frc consts -- 6.8394 6.8511 6.9991 IR Inten -- 8.9821 4.1895 5.4686 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 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 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 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 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 -0.17 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.00 0.00 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 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.60 0.09 -0.01 0.11 0.02 -0.00 0.00 0.00 39 1 0.11 0.49 -0.58 0.02 0.09 -0.11 0.00 0.00 -0.00 40 1 -0.01 0.09 0.02 0.06 -0.52 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.12 -0.12 -0.53 0.62 -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 -0.00 121 122 123 A A A Frequencies -- 3295.7362 3310.9621 3831.6640 Red. masses -- 1.0945 1.1007 1.0664 Frc consts -- 7.0042 7.1092 9.2242 IR Inten -- 47.8019 2.3399 63.5490 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 0.97 0.21 0.08 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 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.84 -0.52 -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 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -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 -- 5697.69660******************** X -0.20932 -0.67846 0.70419 Y 0.01620 0.71763 0.69623 Z 0.97771 -0.15715 0.13922 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01520 0.00281 0.00266 Rotational constants (GHZ): 0.31675 0.05851 0.05539 Zero-point vibrational energy 804246.6 (Joules/Mol) 192.21955 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.69 25.64 41.31 44.10 63.31 (Kelvin) 64.73 85.35 91.77 123.89 149.91 183.66 199.77 222.94 237.69 251.74 273.35 318.66 344.76 397.14 411.91 424.31 449.81 496.93 522.06 548.52 568.97 578.15 584.34 638.51 650.36 665.04 699.11 715.02 771.71 785.04 806.75 818.73 823.33 839.11 859.29 871.90 916.02 948.13 965.87 971.08 976.87 1006.74 1012.57 1076.33 1081.23 1117.58 1140.31 1171.18 1181.18 1212.30 1225.31 1247.37 1256.14 1258.20 1272.84 1305.05 1313.66 1319.09 1353.47 1375.67 1410.56 1417.53 1445.91 1455.96 1488.80 1493.84 1511.47 1522.41 1588.41 1656.18 1699.59 1702.99 1713.21 1742.17 1754.84 1789.90 1794.54 1807.63 1810.29 1847.64 1867.24 1885.12 1912.03 1924.04 1932.58 1964.68 1978.06 1998.52 2006.16 2008.01 2055.74 2071.03 2102.00 2110.55 2120.45 2158.66 2169.32 2255.25 2278.51 2284.41 2289.22 2353.13 2373.93 2427.84 3413.60 4502.02 4555.14 4636.92 4661.60 4666.56 4675.19 4676.57 4681.28 4685.94 4733.13 4741.83 4763.74 5512.91 Zero-point correction= 0.306321 (Hartree/Particle) Thermal correction to Energy= 0.331287 Thermal correction to Enthalpy= 0.332232 Thermal correction to Gibbs Free Energy= 0.247135 Sum of electronic and zero-point Energies= -1752.796715 Sum of electronic and thermal Energies= -1752.771749 Sum of electronic and thermal Enthalpies= -1752.770805 Sum of electronic and thermal Free Energies= -1752.855902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.886 95.077 179.102 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.991 Vibrational 206.108 89.115 98.107 Vibration 1 0.593 1.987 7.601 Vibration 2 0.593 1.986 6.863 Vibration 3 0.593 1.984 5.916 Vibration 4 0.594 1.984 5.787 Vibration 5 0.595 1.980 5.070 Vibration 6 0.595 1.979 5.026 Vibration 7 0.597 1.974 4.480 Vibration 8 0.597 1.972 4.337 Vibration 9 0.601 1.959 3.747 Vibration 10 0.605 1.946 3.374 Vibration 11 0.611 1.926 2.981 Vibration 12 0.614 1.914 2.820 Vibration 13 0.620 1.897 2.611 Vibration 14 0.624 1.885 2.489 Vibration 15 0.627 1.873 2.381 Vibration 16 0.633 1.854 2.228 Vibration 17 0.648 1.808 1.947 Vibration 18 0.657 1.780 1.806 Vibration 19 0.678 1.718 1.558 Vibration 20 0.684 1.699 1.496 Vibration 21 0.689 1.683 1.446 Vibration 22 0.701 1.650 1.348 Vibration 23 0.724 1.585 1.187 Vibration 24 0.737 1.549 1.110 Vibration 25 0.751 1.510 1.034 Vibration 26 0.762 1.480 0.980 Vibration 27 0.767 1.466 0.956 Vibration 28 0.771 1.457 0.940 Vibration 29 0.803 1.375 0.815 Vibration 30 0.811 1.356 0.790 Vibration 31 0.820 1.334 0.760 Vibration 32 0.842 1.281 0.694 Vibration 33 0.852 1.257 0.666 Vibration 34 0.891 1.170 0.573 Vibration 35 0.901 1.149 0.553 Vibration 36 0.916 1.116 0.522 Vibration 37 0.925 1.098 0.506 Vibration 38 0.928 1.091 0.500 Vibration 39 0.940 1.068 0.479 Vibration 40 0.955 1.038 0.454 Vibration 41 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.211880-113 -113.673910 -261.743852 Total V=0 0.167496D+28 27.224003 62.685584 Vib (Bot) 0.230298-129 -129.637709 -298.501857 Vib (Bot) 1 0.168516D+02 1.226640 2.824443 Vib (Bot) 2 0.116250D+02 1.065394 2.453160 Vib (Bot) 3 0.721098D+01 0.857995 1.975605 Vib (Bot) 4 0.675534D+01 0.829647 1.910333 Vib (Bot) 5 0.470023D+01 0.672119 1.547612 Vib (Bot) 6 0.459721D+01 0.662494 1.525449 Vib (Bot) 7 0.348116D+01 0.541725 1.247367 Vib (Bot) 8 0.323618D+01 0.510033 1.174394 Vib (Bot) 9 0.238940D+01 0.378289 0.871042 Vib (Bot) 10 0.196809D+01 0.294044 0.677062 Vib (Bot) 11 0.159803D+01 0.203585 0.468772 Vib (Bot) 12 0.146492D+01 0.165813 0.381798 Vib (Bot) 13 0.130669D+01 0.116173 0.267498 Vib (Bot) 14 0.122177D+01 0.086991 0.200303 Vib (Bot) 15 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(Bot) 37 0.270718D+00 -0.567483 -1.306679 Vib (Bot) 38 0.268356D+00 -0.571288 -1.315439 Vib (Bot) 39 0.260442D+00 -0.584290 -1.345377 Vib (Bot) 40 0.250727D+00 -0.600798 -1.383389 Vib (Bot) 41 0.244880D+00 -0.611046 -1.406986 Vib (V=0) 0.182056D+12 11.260204 25.927578 Vib (V=0) 1 0.173590D+02 1.239524 2.854109 Vib (V=0) 2 0.121358D+02 1.084067 2.496157 Vib (V=0) 3 0.772830D+01 0.888084 2.044889 Vib (V=0) 4 0.727382D+01 0.861762 1.984281 Vib (V=0) 5 0.522675D+01 0.718232 1.653790 Vib (V=0) 6 0.512432D+01 0.709636 1.633998 Vib (V=0) 7 0.401689D+01 0.603890 1.390508 Vib (V=0) 8 0.377458D+01 0.576869 1.328289 Vib (V=0) 9 0.294115D+01 0.468517 1.078801 Vib (V=0) 10 0.253061D+01 0.403225 0.928460 Vib (V=0) 11 0.217443D+01 0.337345 0.776765 Vib (V=0) 12 0.204790D+01 0.311308 0.716813 Vib (V=0) 13 0.189909D+01 0.278545 0.641373 Vib (V=0) 14 0.182012D+01 0.260101 0.598905 Vib (V=0) 15 0.175391D+01 0.244006 0.561845 Vib (V=0) 16 0.166608D+01 0.221696 0.510473 Vib (V=0) 17 0.152304D+01 0.182712 0.420710 Vib (V=0) 18 0.145907D+01 0.164077 0.377802 Vib (V=0) 19 0.135860D+01 0.133090 0.306452 Vib (V=0) 20 0.133544D+01 0.125625 0.289263 Vib (V=0) 21 0.131745D+01 0.119735 0.275699 Vib (V=0) 22 0.128404D+01 0.108577 0.250009 Vib (V=0) 23 0.123284D+01 0.090908 0.209323 Vib (V=0) 24 0.121007D+01 0.082811 0.190680 Vib (V=0) 25 0.118886D+01 0.075131 0.172995 Vib (V=0) 26 0.117416D+01 0.069727 0.160552 Vib (V=0) 27 0.116799D+01 0.067440 0.155285 Vib (V=0) 28 0.116397D+01 0.065943 0.151840 Vib (V=0) 29 0.113311D+01 0.054271 0.124963 Vib (V=0) 30 0.112726D+01 0.052023 0.119788 Vib (V=0) 31 0.112041D+01 0.049377 0.113696 Vib (V=0) 32 0.110603D+01 0.043767 0.100777 Vib (V=0) 33 0.109997D+01 0.041381 0.095282 Vib (V=0) 34 0.108125D+01 0.033927 0.078120 Vib (V=0) 35 0.107742D+01 0.032387 0.074573 Vib (V=0) 36 0.107160D+01 0.030031 0.069149 Vib (V=0) 37 0.106858D+01 0.028809 0.066335 Vib (V=0) 38 0.106746D+01 0.028353 0.065286 Vib (V=0) 39 0.106376D+01 0.026845 0.061814 Vib (V=0) 40 0.105934D+01 0.025036 0.057649 Vib (V=0) 41 0.105675D+01 0.023971 0.055195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270892D+08 7.432797 17.114647 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 0.000000113 0.000000260 2 9 -0.000001558 -0.000000458 0.000000686 3 9 -0.000000542 -0.000000192 -0.000000436 4 8 -0.000000588 -0.000000169 -0.000000018 5 1 -0.000000537 -0.000000156 0.000000267 6 7 -0.000001531 -0.000000469 -0.000000630 7 7 -0.000001202 -0.000000308 -0.000000916 8 7 -0.000000968 -0.000000403 -0.000000658 9 7 0.000000520 0.000000094 0.000000079 10 7 0.000002570 0.000000823 0.000000481 11 6 -0.000001537 -0.000000606 -0.000000820 12 6 -0.000001124 -0.000000497 -0.000000737 13 6 -0.000000621 -0.000000201 -0.000000515 14 6 -0.000000574 -0.000000194 -0.000000138 15 6 -0.000000717 -0.000000277 0.000000039 16 6 -0.000001014 -0.000000296 0.000000298 17 6 -0.000001292 -0.000000451 0.000000449 18 6 -0.000001351 -0.000000498 0.000000227 19 6 -0.000000935 0.000000086 0.000000093 20 6 -0.000000726 -0.000000404 -0.000000099 21 6 -0.000000138 -0.000000051 -0.000000042 22 6 0.000000218 0.000000091 -0.000000075 23 6 0.000000654 0.000000239 0.000000241 24 6 0.000000773 0.000000283 0.000000192 25 6 0.000001168 0.000000358 0.000000269 26 6 0.000001458 0.000000490 0.000000346 27 6 0.000001811 0.000000523 0.000000451 28 6 0.000001906 0.000000610 0.000000328 29 6 0.000001622 0.000000560 0.000000211 30 6 0.000001256 0.000000368 0.000000198 31 6 0.000002228 0.000000779 0.000000579 32 1 -0.000001803 -0.000000617 -0.000000901 33 1 -0.000001005 -0.000000317 -0.000000525 34 1 -0.000001071 -0.000000301 0.000000390 35 1 -0.000001453 -0.000000392 0.000000458 36 1 -0.000000060 -0.000000085 -0.000000240 37 1 0.000000806 0.000000304 0.000000391 38 1 0.000001373 0.000000477 0.000000478 39 1 0.000002011 0.000000662 0.000000588 40 1 0.000001681 0.000000535 0.000000208 41 1 0.000001036 0.000000329 0.000000105 42 1 -0.000000520 -0.000000209 -0.000000806 43 1 -0.000000395 -0.000000174 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000275 RMS 0.000000036 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00073 0.00265 0.00321 0.00515 0.00628 Eigenvalues --- 0.00836 0.01047 0.01272 0.01545 0.01571 Eigenvalues --- 0.01631 0.01732 0.01754 0.01844 0.01857 Eigenvalues --- 0.02067 0.02165 0.02296 0.02338 0.02375 Eigenvalues --- 0.02453 0.02619 0.02674 0.02724 0.02745 Eigenvalues --- 0.02814 0.02861 0.03144 0.03357 0.03602 Eigenvalues --- 0.03771 0.04246 0.04328 0.04814 0.05179 Eigenvalues --- 0.05659 0.05905 0.06355 0.06591 0.07017 Eigenvalues --- 0.07390 0.08095 0.08278 0.09968 0.10658 Eigenvalues --- 0.10762 0.11126 0.11296 0.11434 0.11693 Eigenvalues --- 0.11872 0.11943 0.12014 0.12163 0.12755 Eigenvalues --- 0.14309 0.15020 0.15484 0.15900 0.16282 Eigenvalues --- 0.17759 0.17954 0.18204 0.18294 0.19033 Eigenvalues --- 0.19400 0.19576 0.19948 0.20725 0.21590 Eigenvalues --- 0.22646 0.23612 0.24032 0.24725 0.26132 Eigenvalues --- 0.27070 0.27837 0.28223 0.28422 0.30189 Eigenvalues --- 0.31026 0.32001 0.32042 0.34889 0.34948 Eigenvalues --- 0.35206 0.35680 0.36356 0.36692 0.36931 Eigenvalues --- 0.37062 0.37101 0.37448 0.37497 0.37531 Eigenvalues --- 0.37917 0.38012 0.38159 0.38447 0.38556 Eigenvalues --- 0.40093 0.40472 0.40735 0.41408 0.43535 Eigenvalues --- 0.43675 0.43698 0.44526 0.45057 0.46888 Eigenvalues --- 0.47750 0.47988 0.48524 0.49211 0.50866 Eigenvalues --- 0.52851 0.52946 0.53595 0.53838 0.54015 Eigenvalues --- 0.56782 0.62868 1.26939 Angle between quadratic step and forces= 82.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002247 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 3.34341 -0.00000 0.00000 -0.00000 -0.00000 3.34341 R2 3.17635 -0.00000 0.00000 -0.00000 -0.00000 3.17635 R3 2.54559 0.00000 0.00000 0.00000 0.00000 2.54559 R4 2.59591 0.00000 0.00000 0.00000 0.00000 2.59591 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65762 -0.00000 0.00000 -0.00000 -0.00000 2.65762 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49466 -0.00000 0.00000 -0.00000 -0.00000 2.49466 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54313 0.00000 0.00000 0.00000 0.00000 2.54313 R12 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 R13 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R14 2.52442 -0.00000 0.00000 -0.00000 -0.00000 2.52442 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92593 0.00000 0.00000 -0.00000 -0.00000 2.92593 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95100 -0.00000 0.00000 -0.00000 -0.00000 2.95100 R22 2.79258 -0.00000 0.00000 -0.00000 -0.00000 2.79258 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R28 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R29 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R30 2.58830 0.00000 0.00000 0.00000 0.00000 2.58830 R31 2.60904 -0.00000 0.00000 -0.00000 -0.00000 2.60904 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65749 -0.00000 0.00000 0.00000 0.00000 2.65749 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77892 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61636 0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A7 2.25320 -0.00000 0.00000 0.00000 0.00000 2.25320 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01032 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95347 -0.00000 0.00000 -0.00000 -0.00000 1.95347 A16 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A19 1.88520 0.00000 0.00000 0.00000 0.00000 1.88521 A20 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A21 1.83689 0.00000 0.00000 0.00000 0.00000 1.83689 A22 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95703 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93523 -0.00000 0.00000 0.00000 0.00000 1.93523 A26 1.84591 0.00000 0.00000 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2.01300 0.00000 0.00000 0.00000 0.00000 2.01300 A46 1.96801 0.00000 0.00000 -0.00000 -0.00000 1.96801 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 A50 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23397 -0.00000 0.00000 0.00000 0.00000 2.23397 A52 1.99482 -0.00000 0.00000 -0.00000 -0.00000 1.99482 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A54 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 A55 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A56 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A57 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A58 2.10440 0.00000 0.00000 0.00000 0.00000 2.10440 A59 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A63 2.09499 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13259 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D18 3.10575 -0.00000 0.00000 -0.00000 -0.00000 3.10575 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D20 1.78167 -0.00000 0.00000 -0.00000 -0.00000 1.78167 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41289 0.00000 0.00000 -0.00000 -0.00000 -2.41289 D23 -1.31349 -0.00000 0.00000 0.00000 0.00000 -1.31349 D24 2.85449 -0.00000 0.00000 0.00000 0.00000 2.85449 D25 0.77514 0.00000 0.00000 0.00000 0.00000 0.77514 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08018 -0.00000 0.00000 -0.00000 -0.00000 -3.08018 D28 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D29 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D30 1.14858 -0.00000 0.00000 -0.00000 -0.00000 1.14858 D31 -0.97062 0.00000 0.00000 -0.00000 -0.00000 -0.97062 D32 -3.01500 -0.00000 0.00000 0.00000 0.00000 -3.01500 D33 -3.04478 -0.00000 0.00000 -0.00000 -0.00000 -3.04478 D34 1.11919 -0.00000 0.00000 -0.00000 -0.00000 1.11919 D35 -0.92518 -0.00000 0.00000 0.00000 0.00000 -0.92518 D36 -0.95400 0.00000 0.00000 0.00000 0.00000 -0.95400 D37 -3.07321 0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16560 0.00000 0.00000 0.00000 0.00000 1.16560 D39 -0.04181 0.00000 0.00000 0.00000 0.00000 -0.04181 D40 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12764 D41 2.00507 0.00000 0.00000 0.00000 0.00000 2.00508 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17965 -0.00000 0.00000 0.00000 0.00000 -2.17965 D44 1.01770 -0.00000 0.00000 0.00000 0.00000 1.01770 D45 0.10055 -0.00000 0.00000 -0.00000 -0.00000 0.10055 D46 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D47 -1.94694 -0.00000 0.00000 -0.00001 -0.00001 -1.94695 D48 1.20173 -0.00000 0.00000 -0.00000 -0.00000 1.20173 D49 2.23852 -0.00000 0.00000 -0.00001 -0.00001 2.23852 D50 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D51 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D52 -0.02708 -0.00000 0.00000 -0.00000 -0.00000 -0.02708 D53 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D54 3.06095 0.00000 0.00000 0.00000 0.00000 3.06095 D55 0.05279 -0.00000 0.00000 0.00000 0.00000 0.05279 D56 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D57 -3.03407 -0.00000 0.00000 -0.00000 -0.00000 -3.03408 D58 0.07033 0.00000 0.00000 -0.00000 -0.00000 0.07033 D59 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.05282 -0.00000 0.00000 -0.00000 -0.00000 0.05282 D62 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08508 0.00000 0.00000 0.00000 0.00000 0.08508 D65 0.08447 -0.00000 0.00000 0.00000 0.00000 0.08447 D66 -3.00556 -0.00000 0.00000 0.00000 0.00000 -3.00556 D67 -0.03650 0.00000 0.00000 0.00000 0.00000 -0.03650 D68 3.05097 0.00000 0.00000 -0.00000 -0.00000 3.05097 D69 3.06293 0.00000 0.00000 0.00000 0.00000 3.06293 D70 -0.04063 -0.00000 0.00000 -0.00000 -0.00000 -0.04063 D71 0.08274 -0.00000 0.00000 0.00000 0.00000 0.08274 D72 -3.11810 -0.00000 0.00000 0.00000 0.00000 -3.11809 D73 -3.06584 -0.00000 0.00000 0.00000 0.00000 -3.06584 D74 0.01651 -0.00000 0.00000 0.00000 0.00000 0.01651 D75 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D76 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D77 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D78 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D79 -3.09278 -0.00000 0.00000 -0.00003 -0.00003 -3.09281 D80 0.04962 -0.00000 0.00000 -0.00003 -0.00003 0.04959 D81 0.05910 -0.00000 0.00000 -0.00003 -0.00003 0.05906 D82 -3.08169 -0.00000 0.00000 -0.00003 -0.00003 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000022 0.000004 NO Predicted change in Energy=-2.411529D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7693 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6809 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3471 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3737 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4064 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3458 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.342 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3359 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5616 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4778 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3857 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0904 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4063 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0617 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2875 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4117 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3145 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7888 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.069 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.0986 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1314 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1828 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.271 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5447 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3011 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0212 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6776 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9258 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.657 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3816 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1546 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0143 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6958 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.246 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1298 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1189 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8156 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8803 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7625 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9273 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9869 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0116 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.712 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5691 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6352 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2305 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7441 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9632 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.2832 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9608 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6863 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.3835 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0805 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4621 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.4235 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6565 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0062 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3362 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7586 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4963 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6695 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.751 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2509 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9971 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.295 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3524 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3503 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5872 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1528 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2599 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.573 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.881 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5456 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6885 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2771 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0343 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.205 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8604 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9346 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6343 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0015 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3642 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6391 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1503 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2105 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0136 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9832 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.354 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5135 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0961 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7648 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1211 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5601 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2454 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1223 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6866 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.288 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7968 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2668 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0727 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0886 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.484 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3682 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7122 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9464 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.134 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0819 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1102 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2484 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2575 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5504 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4122 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5223 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4813 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4552 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9282 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.809 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6127 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7468 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4532 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1251 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.009 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.66 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0817 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7842 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3953 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2008 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8824 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9231 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8848 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3098 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7611 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8329 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.552 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8541 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2575 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.3365 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1773 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5517 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2463 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3794 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0244 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1063 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8397 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0295 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7865 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0902 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0263 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8504 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0793 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8749 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8398 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.2059 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0916 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8079 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4931 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.328 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7407 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6536 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6596 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9461 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1808 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6232 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4561 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0137 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.205 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8414 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.384 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5697 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8286 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4154 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.125 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.631 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.843 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0861 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1117 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9592 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0409 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9682 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7208 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2066 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.058 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9582 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8696 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1143 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0711 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9678 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9451 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.016 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0145 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9428 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9464 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0181 -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 0.558950D+01 0.142071D+02 0.473897D+02 x 0.293527D+00 0.746071D+00 0.248863D+01 y -0.437902D+01 -0.111304D+02 -0.371269D+02 z 0.346128D+01 0.879770D+01 0.293460D+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 0.643814D+03 0.954034D+02 0.106151D+03 aniso 0.994026D+03 0.147300D+03 0.163893D+03 xx 0.229021D+03 0.339374D+02 0.377605D+02 yx -0.688045D+02 -0.101958D+02 -0.113443D+02 yy 0.536520D+03 0.795040D+02 0.884602D+02 zx 0.274781D+02 0.407183D+01 0.453052D+01 zy -0.309522D+03 -0.458665D+02 -0.510333D+02 zz 0.116590D+04 0.172769D+03 0.192231D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.64229852 17.82524516 1.32421092 9 -0.45005401 10.86375985 -9.29664662 9 5.57955617 19.17862245 -9.09973481 8 4.93368508 14.55747786 -2.59492537 1 3.14907836 14.18535575 -2.48178765 7 9.86104610 9.80765601 -6.59241332 7 9.39589343 13.53806307 -8.62404460 7 8.95441911 13.81431944 -6.12565946 7 3.05499059 22.10706510 -1.01905818 7 -1.34177624 34.33055324 5.10379933 6 9.93204406 11.10872572 -8.80409861 6 9.23080288 11.57632288 -4.94986549 6 8.21086498 16.21832639 -5.08796708 6 5.33989140 16.32844419 -4.53441176 6 3.77955336 15.69939008 -6.95888167 6 2.28577137 13.52142918 -7.03686725 6 0.97697624 12.97095923 -9.23886804 6 1.01405854 14.58385645 -11.32544863 6 2.54653432 16.70666622 -11.27635498 6 3.91453531 17.18729487 -9.13232858 6 4.56912083 18.90539926 -3.78361718 6 3.75039935 19.70467098 -1.43884298 6 2.67514594 20.37282244 2.95629366 6 2.46347509 22.51695716 1.40060957 6 1.65022606 25.03824710 2.23972003 6 1.12345822 25.55021294 4.78303232 6 0.35334103 27.93910966 5.52891612 6 0.10122795 29.85849830 3.72363070 6 0.62719554 29.36770151 1.17452164 6 1.39491373 26.97386776 0.44960623 6 -0.69451471 32.32538475 4.48528122 1 10.40383155 10.24764852 -10.59715169 1 8.95913285 11.34639596 -2.93962947 1 2.18975245 12.19418129 -5.48026588 1 -0.24772222 14.15847450 -12.89787220 1 4.63494915 20.35631617 -5.23183955 1 2.28872148 20.22752590 4.95859943 1 1.31535724 24.09289137 6.21092580 1 -0.05107695 28.32563336 7.50012872 1 0.43087793 30.85862906 -0.21780829 1 1.80466062 26.57428943 -1.51752180 1 8.72614849 17.67087615 -6.44828732 1 9.21615603 16.53899916 -3.31311596 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.558950D+01 0.142071D+02 0.473897D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.558950D+01 0.142071D+02 0.473897D+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 0.643814D+03 0.954034D+02 0.106151D+03 aniso 0.994026D+03 0.147300D+03 0.163893D+03 xx 0.226258D+03 0.335279D+02 0.373049D+02 yx -0.510031D+02 -0.755788D+01 -0.840927D+01 yy 0.620392D+03 0.919326D+02 0.102289D+03 zx 0.164398D+02 0.243613D+01 0.271056D+01 zy 0.376576D+03 0.558029D+02 0.620891D+02 zz 0.108479D+04 0.160750D+03 0.178858D+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,2.2006019382,5.357 2304668,7.7226621063\F,-0.3500337046,7.4178828379,1.4699447484\F,2.952 5316754,10.1495209682,4.8140680441\O,2.7299648126,5.9256144931,5.04776 47293\H,1.7853407074,5.732439064,4.9801583779\N,5.1580217611,6.0883753 898,1.6317247464\N,4.9059914609,8.150174844,2.5254454947\N,4.745913702 4,7.1992406459,3.4709431209\N,1.8827936406,7.7277758484,8.7462597626\N ,-0.1054156843,9.1468113117,15.9424346715\C,5.1515604225,7.4337671126, 1.4443954393\C,4.8945046588,5.980109398,2.9207373048\C,4.4142709927,7. 5489788109,4.828296194\C,2.9144680605,7.3170702617,5.1351261003\C,2.01 43470434,8.0945192635,4.1232166735\C,1.1937675845,7.391103858,3.236238 8648\C,0.4337694729,8.1055264007,2.3228197399\C,0.4170604608,9.5010607 943,2.3067053512\C,1.256536515,10.1988521314,3.1602758314\C,2.04526156 45,9.4863111549,4.0240973232\C,2.5628002142,7.8422133812,6.4709219156\ C,2.2061951712,7.1217497275,7.5933963434\C,1.7692855154,5.5047175891,9 .3405265441\C,1.6430619947,6.8513705023,9.7255342428\C,1.2706596007,7. 3210375457,11.0683733588\C,1.0699409798,6.4277832046,12.128683317\C,0. 7159533473,6.8931763936,13.3848869903\C,0.558407183,8.2689147075,13.59 60516232\C,0.7588265839,9.1715174949,12.5426405665\C,1.1120631972,8.69 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 2 hours 50 minutes 18.9 seconds. Elapsed time: 0 days 0 hours 42 minutes 37.0 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 00:09:53 2023.